C19H23N3 catalog code 3R6S7R-bbdbha APtclserve01210823142D 0 0.00000 0.00000 1 45 48 0 0 1 0 0 0 0 0999 V2000 6.8886 -1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -2.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -3.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -3.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -2.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -4.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7206 -2.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 -1.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 -0.4487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5277 0.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 -1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 0.5340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9283 0.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 2.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 3.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 3.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 4.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 4.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 3.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 3.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 -3.9982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 -3.4346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -2.3334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -2.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -4.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -5.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -5.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5085 -2.7560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3119 -2.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5164 -0.8975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3859 -0.9908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 -1.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 1.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8858 1.8675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8858 2.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0309 3.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2209 5.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 5.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 3.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 2.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 2 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 1 15 1 0 0 0 0 15 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > C1N[C@@H]2CN(CC3=CC=CC=C3)C1[C@H]2NCC4=CC=CC=C4 > C1(N4CC3=CC=CC=C3)CN[C@H](C4)[C@@H]1NCC2=CC=CC=C2 $$$$ C12H16N2O catalog code 3R6S7S-bdbhol APtclserve01210823142D 0 0.00000 0.00000 2 31 33 0 0 1 0 0 0 0 0999 V2000 5.9109 2.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 1.9975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9283 2.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 1.0149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5277 1.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 0.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7206 -0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -1.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -3.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2209 3.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3859 0.4728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 -0.3755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5164 0.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5085 -1.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3119 -0.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -0.5697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 -2.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 -1.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -0.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -1.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -3.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.5801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > O[C@@H]1[C@H]2CN(CC3=CC=CC=C3)C1CN2 > O[C@@H]1[C@@H](C3)NCC1N3CC2=CC=CC=C2 $$$$ C5H9NO2 catalog code 3R6S7S-oabhol APtclserve01210823142D 0 0.00000 0.00000 3 17 18 0 0 1 0 0 0 0 0999 V2000 3.2543 1.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 1.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2717 1.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2726 -1.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -0.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -1.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -2.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -1.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > O[C@@H]1[C@H]2COC1CN2 > O[C@@H]1[C@@H]2NCC1OC2 $$$$ C5H10N2O catalog code 3R6S7R-oabha APtclserve01210823142D 0 0.00000 0.00000 4 18 19 0 0 1 0 0 0 0 0999 V2000 3.2543 1.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 1.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2717 1.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2726 -1.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 -0.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 1.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -0.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -1.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 0.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -2.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -1.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > N[C@H]1[C@H]2COC1CN2 > N[C@H]1[C@@H]2NCC1OC2 $$$$ C7H14N2O2 catalog code 7SR8aR-oppd APtclserve01210823142D 0 0.00000 0.00000 5 25 26 0 0 1 0 0 0 0 0999 V2000 5.5259 1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 0.3632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7777 0.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -0.4416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0805 -0.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -0.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7701 -0.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1325 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1088 -0.9785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9642 -1.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7526 -1.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 1.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.8339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 1 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 2 9 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > O[C@H]1CN2CCNC[C@@H]2[C@H]1O > O[C@H]1[C@@H](O)CN2[C@@H]1CNCC2 $$$$ C10H17NO2 catalog code 1S2S6R8Rddatu APtclserve01210823142D 0 0.00000 0.00000 6 30 32 0 0 1 0 0 0 0 0999 V2000 2.0000 -2.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -2.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 -1.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -0.5097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4895 -0.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4802 0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 -0.0253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5710 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 2.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 1.6994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1192 2.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 -0.1029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4648 0.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 -0.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -3.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -2.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6221 -0.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1623 0.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7830 1.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 3.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 1.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 0.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 5 14 1 0 0 0 0 14 16 1 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > CC1(C)O[C@@H]2C[C@@H]3CNC(C3)[C@@H]2O1 > CC2(C)O[C@H]1C(NC3)C[C@@H]3C[C@H]1O2 $$$$ C6H11N catalog code 1R4S-2ab221h APtclserve01210823142D 0 0.00000 0.00000 7 18 19 0 0 1 0 0 0 0 0999 V2000 4.2321 -0.1748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2726 -0.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.7911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8711 1.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -1.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.6149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -1.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 1.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > C1C[C@H]2C[C@H]1CN2 > [C@@H]12CC[C@H](CN2)C1 $$$$ C6H11N catalog code 1S4R-2ab221h APtclserve01210823142D 0 0.00000 0.00000 8 18 19 0 0 1 0 0 0 0 0999 V2000 4.2321 -0.1748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2726 -0.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3228 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 0.7911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8711 1.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -1.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 0.6149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 -0.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -1.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 1.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 5 9 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > C1C[C@@H]2C[C@@H]1CN2 > [C@H]12CC[C@@H](CN2)C1 $$$$ C10H18N2O2 Catalog code 7SR8-aR-oppd-ia APtclserve01210823142D 0 0.00000 0.00000 9 32 34 0 0 1 0 0 0 0 0999 V2000 7.3881 -1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 -1.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 -2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4429 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 -0.1899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6322 -0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 0.3979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4444 0.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7450 -0.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 1.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 0.3979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9059 0.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 0.9343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 -2.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9777 -1.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5797 -0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 -2.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 -2.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 -2.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 1.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 1.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 -0.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -0.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 2.5447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 2.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 2.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 2.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 5 12 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > CC1(C)O[C@H]2CN3CCNC[C@@H]3[C@H]2O1 > CC3(C)O[C@H]1[C@@H](O3)CN2[C@@H]1CNCC2 $$$$ C9H17NO2 catalog code 1R4S-abh-S-pd APtclserve01210823142D 0 0.00000 0.00000 10 29 30 0 0 1 0 0 0 0 0999 V2000 2.1605 -2.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -1.1748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5457 -0.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -0.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 0.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6008 2.0158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9810 2.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4328 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1740 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 1.0499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3826 0.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -2.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -2.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 -1.5337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 -0.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 0.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0241 1.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6448 1.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9619 -0.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7653 0.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 3.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 3.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 7 13 1 0 0 0 0 13 15 1 0 0 0 0 9 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > OC[C@@H](O)CN1C[C@H]2CC[C@@H]1C2 > OC[C@@H](O)CN1C[C@H]2CC[C@@H]1C2 $$$$ C9H17NO2 catalog code 1S4R-abh-S-pd APtclserve01210823142D 0 0.00000 0.00000 11 29 30 0 0 1 0 0 0 0 0999 V2000 2.1605 -2.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -1.1748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5457 -0.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -0.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 0.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6008 2.0158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9810 2.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4328 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1740 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 1.0499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3826 0.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -2.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -2.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 -1.5337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 -0.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 0.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0241 1.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6448 1.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9619 -0.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7653 0.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 3.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 3.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 7 13 1 0 0 0 0 13 15 1 0 0 0 0 9 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > OC[C@@H](O)CN1C[C@@H]2CC[C@H]1C2 > OC[C@@H](O)CN1C[C@@H]2CC[C@H]1C2 $$$$ C6H12N2 catalog code S-14db321o APtclserve01210823142D 0 0.00000 0.00000 12 20 21 0 0 0 0 0 0 0 0999 V2000 4.4487 -0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.2926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -0.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -1.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -0.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 -0.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 0.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -1.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 1.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > C1CN2CCC(C2)N1 > C12CCN(CCN2)C1 $$$$ C6H12N2 catalog code R-14db321o APtclserve01210823142D 0 0.00000 0.00000 13 20 21 0 0 0 0 0 0 0 0999 V2000 4.4487 -0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.2926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -0.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -1.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -0.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 -0.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 0.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -1.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 1.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > C1CN2CCC(C2)N1 > C12CCN(CCN2)C1 $$$$ C6H14N2O catalog code R-23amp1e APtclserve01210823142D 0 0.00000 0.00000 14 23 23 0 0 1 0 0 0 0 0999 V2000 3.2688 2.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.6634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8213 1.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.1246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 2.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 2.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 0.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 1.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -0.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -0.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -0.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -1.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -2.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -1.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -2.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 1.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 0.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > N[C@@H]1CCN(CCO)C1 > N[C@@H]1CCN(CCO)C1 $$$$ C7H13N catalog code 1R5S-2ab321o APtclserve01210823142D 0 0.00000 0.00000 15 21 22 0 0 1 0 0 0 0 0999 V2000 4.4487 -0.0495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5377 -0.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 0.9165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0877 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.2926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -1.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -0.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 -0.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 0.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -1.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 1.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > C1C[C@H]2CC[C@@H](C2)N1 > [C@@H]12CC[C@H](CCN2)C1 $$$$ C7H13N catalog code 1S5R-2ab321o APtclserve01210823142D 0 0.00000 0.00000 16 21 22 0 0 1 0 0 0 0 0999 V2000 4.4487 -0.0495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5377 -0.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 0.9165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0877 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -1.2926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -1.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8720 -0.9947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 -0.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 0.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -1.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 1.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > C1C[C@@H]2CC[C@H](C2)N1 > [C@H]12CC[C@@H](CCN2)C1 $$$$ C6H14N2O structure code S-23amp1e APtclserve01220800282D 0 0.00000 0.00000 23 23 0 0 1 0 0 0 0 0999 V2000 3.2688 2.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.6634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8213 1.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.1246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 2.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 2.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 0.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 1.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -0.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -0.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -0.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -1.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -2.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -1.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -2.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 1.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 0.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > N[C@H]1CCN(CCO)C1 > N[C@H]1CCN(CCO)C1 $$$$ C18H24N2O catalog code S-4am1db-but-2-ol APtclserve01210823142D 0 0.00000 0.00000 18 45 46 0 0 1 0 0 0 0 0999 V2000 2.5369 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > NCC[C@@H](O)CN(CC1=CC=CC=C1)CC2=CC=CC=C2 > O[C@H](CCN)CN(CC2=CC=CC=C2)CC1=CC=CC=C1 $$$$ C18H24N2O structure code R-4am1db-but-2-ol APtclserve01220800412D 0 0.00000 0.00000 45 46 0 0 1 0 0 0 0 0999 V2000 2.5369 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > NCC[C@@H](O)CN(CC1=CC=CC=C1)CC2=CC=CC=C2 > O[C@H](CCN)CN(CC2=CC=CC=C2)CC1=CC=CC=C1 $$$$ C25H28N2O Catalog code R-23amp1e-oTr APtclserve01220800482D 0 0.00000 0.00000 56 59 0 0 1 0 0 0 0 0999 V2000 2.5016 2.8024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 2.3957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3827 3.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 2.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 2.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6176 1.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6176 -0.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -1.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4836 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4836 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4836 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4836 2.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 2.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6176 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1176 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1176 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6176 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1176 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1176 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 3.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 3.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 1.9166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 2.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 0.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 -0.1636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7002 0.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 1.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 -3.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -4.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0205 -3.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0205 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0205 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0205 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 3.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8076 -1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4276 -1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2376 -0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4276 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8076 0.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 1.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 0.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 6 29 1 0 0 0 0 2 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > N[C@@H]1CCN(CCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C1 > N[C@@H]1CCN(CCOC(C3=CC=CC=C3)(C4=CC=CC=C4)C2=CC=CC=C2)C1 $$$$ C9H20N2O3 catalog code S-4boc-14-Dia-but-2-ol APtclserve01210823142D 0 0.00000 0.00000 20 34 33 0 0 1 0 0 0 0 0999 V2000 9.7942 0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5252 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > CC(C)(C)OC(=O)NCC[C@H](O)CN > NC[C@@H](O)CCNC(OC(C)(C)C)=O $$$$ C9H20N2O3 catalog code R-4boc-14-Dia-but-2-ol APtclserve01210823142D 0 0.00000 0.00000 21 34 33 0 0 1 0 0 0 0 0999 V2000 9.7942 0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5252 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > CC(C)(C)OC(=O)NCC[C@@H](O)CN > NC[C@H](O)CCNC(OC(C)(C)C)=O $$$$ C11H23N3O2 catalog code R-12-boc-amep-3-am APtclserve01210823142D 0 0.00000 0.00000 22 39 39 0 0 1 0 0 0 0 0999 V2000 3.9567 4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 3.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4043 3.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 1.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 -0.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -0.9154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 -1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 -2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -3.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -4.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -3.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 -1.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 2.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4198 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 2.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 3.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 0.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0631 1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 1.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 0.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 -0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 -4.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -5.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 -4.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -3.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -4.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -4.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 -3.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 -2.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 3.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 2.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 10 16 2 0 0 0 0 6 17 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > CC(C)(C)OC(=O)NCCN1CC[C@@H](N)C1 > N[C@@H]1CCN(CCNC(OC(C)(C)C)=O)C1 $$$$ C11H23N3O2 catalog code R-12-amep-3-boc-am APtclserve01210823142D 0 0.00000 0.00000 23 39 39 0 0 1 0 0 0 0 0999 V2000 2.6166 -3.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 -2.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 -1.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 -1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 0.3854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4379 0.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 1.3854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 1.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 2.8854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4835 3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 4.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1175 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 1.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -4.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 -3.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -2.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -1.5165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -2.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -1.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 -1.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -0.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 0.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 1.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7935 3.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0204 4.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1735 4.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 4.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 4.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 3.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 2.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 1.9824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 0.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -0.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 10 16 2 0 0 0 0 7 17 1 0 0 0 0 4 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 9 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > CC(C)(C)OC(=O)N[C@@H]1CCN(CCN)C1 > NCCN1CC[C@@H](NC(OC(C)(C)C)=O)C1 $$$$ C7H13NO2 catalog code 2R3S3aS6aR-2mp3-ol APtclserve01210823142D 0 0.00000 0.00000 24 23 24 0 0 1 0 0 0 0 0999 V2000 4.5396 0.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -0.0400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5878 0.2690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9754 0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 1.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7185 -1.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -1.0400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5396 -1.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 0.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 -1.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -0.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -0.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 0.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 2 10 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > C[C@H]1O[C@@H]2CCN[C@@H]2[C@@H]1O > [H][C@@]12[C@H](O)[C@@H](C)O[C@@]([H])1CCN2 $$$$ C7H13NO3 catalog code 2R3S3aS6aR-2hmp3-ol APtclserve01210823142D 0 0.00000 0.00000 25 24 25 0 0 1 0 0 0 0 0999 V2000 5.6596 0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -0.0115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7078 0.2975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0954 0.3945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 1.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -0.5115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8385 -1.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7078 -1.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -1.0115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6596 -1.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6051 -1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6051 0.2933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 0.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -0.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3540 -1.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -1.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6495 -0.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6495 -0.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 0.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 2 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > OC[C@H]1O[C@@H]2CCN[C@@H]2[C@@H]1O > [H][C@@]12[C@H](O)[C@@H](CO)O[C@@]([H])1CCN2 $$$$ C7H14N2O2 catalog code 2R3S3aS6aR-2amp3-ol APtclserve01210823142D 0 0.00000 0.00000 26 25 26 0 0 1 0 0 0 0 0999 V2000 5.6596 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 0.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7078 0.5660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0954 0.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 1.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -0.2430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8385 -0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7078 -1.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -0.7430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6596 -1.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6051 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6051 0.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 1.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 0.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -0.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -1.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3540 -1.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -1.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6495 -0.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6495 0.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 1.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 2 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > NC[C@H]1O[C@@H]2CCN[C@@H]2[C@@H]1O > [H][C@@]12[C@H](O)[C@@H](CN)O[C@@]([H])1CCN2 $$$$ C16H32N2O5 catalog code SR-1-a-4dmdeb-2-ol-4boc APtclserve01210823142D 0 0.00000 0.00000 27 55 55 0 0 1 0 0 0 0 0999 V2000 2.3644 -1.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -1.2649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3301 -1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 -0.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 -2.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 -3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 -4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9248 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2924 1.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6800 1.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6014 2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7924 3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3802 4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -2.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -2.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -0.2865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -1.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -1.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 0.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 -0.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 -4.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 -3.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5835 -3.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 -3.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -4.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 -3.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -2.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4106 -2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5420 -0.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6254 0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2739 1.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 0.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 1.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8988 1.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8818 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7446 4.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8786 4.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7062 4.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 4.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 18 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > CC(C)(C)OC(=O)N(CC[C@@H](O)CN)CC[C@H]1COC(C)(C)O1 > NC[C@H](O)CCN(C(OC(C)(C)C)=O)CC[C@H]1COC(C)(C)O1 $$$$ C4H8N2O2 catalog code R-5-amm-ox-2-one APtclserve01210823142D 0 0.00000 0.00000 28 16 16 0 0 1 0 0 0 0 0999 V2000 2.5369 1.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8505 0.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -2.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 1.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 1.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 -0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 0.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -1.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > NC[C@@H]1CNC(=O)O1 > NC[C@@H](O1)CNC1=O $$$$ C16H32N2O5 catalog code SS-1-a-4dmdeb-2-ol-4boc APtclserve01210823142D 0 0.00000 0.00000 29 55 55 0 0 1 0 0 0 0 0999 V2000 2.3644 -1.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -1.2649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3301 -1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 -0.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 -2.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 -3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 -4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9248 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2924 1.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6800 1.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6014 2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7924 3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3802 4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -2.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -2.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -0.2865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -1.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -1.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 0.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 -0.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 -4.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 -3.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5835 -3.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 -3.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -4.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 -3.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -2.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4106 -2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5420 -0.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6254 0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2739 1.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 0.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 1.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8988 1.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8818 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7446 4.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8786 4.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7062 4.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 4.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 18 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > CC(C)(C)OC(=O)N(CC[C@H](O)CN)CC[C@H]1COC(C)(C)O1 > NC[C@@H](O)CCN(C(OC(C)(C)C)=O)CC[C@H]1COC(C)(C)O1 $$$$ C16H32N2O5 catalog code RS-1-a-4dmdeb-2-ol-4boc APtclserve01210823142D 0 0.00000 0.00000 30 55 55 0 0 1 0 0 0 0 0999 V2000 2.3644 -1.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -1.2649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3301 -1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 -0.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 -2.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 -3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 -4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9248 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2924 1.8667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6800 1.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6014 2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7924 3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3802 4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -2.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -2.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -0.2865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -1.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -1.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 0.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 -0.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 -4.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 -3.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5835 -3.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 -3.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -4.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 -3.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -2.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4106 -2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5420 -0.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6254 0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2739 1.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 0.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 1.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8988 1.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8818 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7446 4.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8786 4.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7062 4.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 4.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 18 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > CC(C)(C)OC(=O)N(CC[C@H](O)CN)CC[C@@H]1COC(C)(C)O1 > NC[C@@H](O)CCN(C(OC(C)(C)C)=O)CC[C@@H]1COC(C)(C)O1 $$$$ C4H8N2O2 catalog code S-5-amm-ox-2-one APtclserve01210823142D 0 0.00000 0.00000 31 16 16 0 0 1 0 0 0 0 0999 V2000 3.7305 1.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 0.1139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4169 0.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 -0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -1.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 -0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -2.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 2.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 1.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 1.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 1.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 0.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > NC[C@H]1CNC(=O)O1 > NC[C@H]1CNC(O1)=O $$$$ C16H32N2O5 catalog code RR-1-a-4dmdeb-2-ol-4boc APtclserve01210823142D 0 0.00000 0.00000 32 55 55 0 0 1 0 0 0 0 0999 V2000 2.3644 -1.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -1.2649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3301 -1.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -0.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 -0.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 -2.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 -3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 -4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -2.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9248 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2924 1.8667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6800 1.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6014 2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7924 3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3802 4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2046 4.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -2.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -2.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -0.2865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -1.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -1.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 0.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 -0.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 -4.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 -3.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5835 -3.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 -3.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -4.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 -3.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -2.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4106 -2.3279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5420 -0.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6254 0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2739 1.5037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 0.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 1.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8988 1.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8818 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7446 4.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8786 4.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7062 4.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 4.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 18 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > CC(C)(C)OC(=O)N(CC[C@@H](O)CN)CC[C@@H]1COC(C)(C)O1 > NC[C@H](O)CCN(C(OC(C)(C)C)=O)CC[C@@H]1COC(C)(C)O1 $$$$