68464384 -OEChem-04242416513D 63 67 0 1 0 0 0 0 0999 V2000 -3.0910 -0.3941 -1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 2.3024 1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -3.2941 1.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 0.2920 0.4559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -0.5756 -0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6510 0.5821 0.8781 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 1.2783 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 0.4179 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 1.3073 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 0.6371 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 -0.9076 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -1.5854 -0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8410 1.1980 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 0.7216 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -0.7462 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 -0.0019 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 -2.3538 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6437 1.3022 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9356 -1.1131 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 0.4915 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 1.3994 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6873 1.6566 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 -0.6781 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6232 0.4229 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -1.8728 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 0.6118 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -0.5055 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 -1.7288 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2887 1.7598 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6582 -0.6240 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 2.1526 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 0.7016 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7419 -0.6502 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9978 0.8364 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9247 2.1878 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2578 1.3444 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7748 -0.2669 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 -1.6139 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 -0.5784 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -2.2742 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 0.1520 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 -1.6952 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -2.9128 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 1.2269 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 2.1148 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4051 -2.0052 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4271 -1.4193 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 2.6197 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1511 1.8529 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4404 -0.5235 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6547 -1.5001 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 2.4430 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1479 0.0765 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -2.8297 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 1.5705 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -2.5898 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1656 1.6084 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6308 2.4362 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6391 2.2662 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5132 -0.5979 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2672 -1.6447 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0508 -0.4476 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -3.7745 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 63 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 14 21 2 0 0 0 0 15 20 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 52 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 68464384 > 1 > 1 5 48 52 15 51 21 35 42 33 32 34 28 45 27 46 49 47 29 30 54 17 4 12 25 18 44 38 13 31 9 6 10 14 23 16 22 41 2 24 43 3 11 19 39 20 26 40 53 36 8 50 7 37 > 35 1 -0.36 10 0.4 11 0.3 12 0.26 13 0.71 14 -0.24 15 -0.15 16 0.28 17 0.28 2 -0.57 21 -0.15 22 0.27 23 0.27 24 0.27 25 -0.15 26 -0.15 27 0.08 28 -0.15 3 -0.68 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 4 -0.66 5 0.05 52 0.15 54 0.15 55 0.15 56 0.15 6 -0.81 63 0.4 7 -0.19 8 -0.2 9 -0.2 > 8.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 3 24 29 30 hydrophobe 5 5 14 15 20 21 rings 6 15 20 25 26 27 28 rings 6 4 5 11 12 13 14 rings 6 6 16 18 19 22 23 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0414AF0000000001 > 67.4975 > 56.009 > 10 15 18335138691952164553 10165383 225 18259985994668508852 106641 1 18186523228643257087 10670039 82 15841280268109597899 10674148 151 17989208158126432656 11135926 11 18335406968795672430 11315181 36 15791448236992418469 12788726 201 17632298930395631040 13383668 1 9582978843615004280 13914758 101 13758088376410576852 14114211 68 18187940465299847102 14251764 18 18413665816666003111 14849402 71 18412546539135150409 14933364 13 18342459248416714189 15183329 4 12967132700858451335 15301273 46 18113618971638566175 15461852 350 17632572778233071373 15475509 35 17241315851028125666 1577012 14 17988634195349688407 15840311 113 18336550499464215652 15849732 13 18413110571367290813 18335252 114 17275102838691122976 18608769 82 18334577975176203710 20105231 36 18343312474178318022 21033650 10 13038920915007029439 21521721 280 18260831544753601712 22224240 67 17240483619409477803 23559900 14 16558741365188392914 249057 3 17346598603751427356 3178227 256 18334293193538925144 335352 9 18060138769272145004 350125 39 18342457032715022196 4073 2 18186806889526850019 4169191 19 18342739581792168541 4325135 7 15430035482927829060 4340502 62 17385722483126865098 437795 51 18334581230872560946 5028188 123 18270967963713889716 5104073 3 18190169096930614833 5283156 175 11314306144276376573 5758199 1 18334576858590195410 59682541 35 17749112222588554017 59755656 215 18059859454996079308 6086070 43 16845285102961022627 9663363 56 13695864853279403951 > 584.83 25.24 2.24 1.12 16.61 0.98 0.04 -11.16 -0.01 -1.32 0.53 -0.4 0.22 -0.11 > 1252.455 > 323.7 > 2 5 10 $$$$