16097721 -OEChem-04232418123D 47 50 0 1 0 0 0 0 0999 V2000 2.6847 2.8741 -0.6152 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7327 0.1667 2.2028 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -3.5223 -0.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -2.4397 -1.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 4.2600 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 2.2796 -1.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 -0.1060 -1.2474 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 1.8833 0.6124 N 0 0 2 0 0 0 0 0 0 0 0 0 3.4833 -2.7875 0.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 0.0967 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 0.9089 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 -1.2445 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 0.4975 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -1.3856 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -0.4764 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -2.2203 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 0.2375 -1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -1.8478 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 0.2185 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 -0.1243 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 2.5186 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 2.7206 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 -1.0956 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -2.3994 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 -0.9564 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 1.3758 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 -0.9740 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 1.3583 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 0.1835 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 1.3653 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 1.6420 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -0.4868 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 1.2182 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 0.8823 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 3.2338 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 1.7764 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 3.0477 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 3.4616 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 2.9519 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 1.7315 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 -0.8417 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 -3.6015 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -3.1999 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -1.8652 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 2.2976 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -1.8885 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2988 2.2591 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 29 1 0 0 0 0 3 16 1 0 0 0 0 3 42 1 0 0 0 0 4 14 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 18 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 M END > 16097721 > 0.8 > 1 16 6 24 10 7 18 19 22 4 13 21 12 23 8 17 3 20 5 2 15 14 11 9 > 36 1 1.33 10 -0.14 11 0.44 12 0.09 13 0.2 14 0.54 16 0.08 17 0.44 18 0.31 19 -0.14 2 -0.19 20 -0.15 21 0.36 22 0.11 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.53 34 0.15 4 -0.57 41 0.15 42 0.45 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.66 8 -0.69 9 -0.62 > 4.4 > 9 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 10 11 12 14 rings 6 10 12 13 15 16 18 rings 6 19 25 26 27 28 29 rings 6 9 15 18 20 23 24 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00F5A1B900000001 > 95.8248 > 45.81 > 10162869 55 18130776834470691317 10674148 151 17845950614795873588 11445158 3 18186512207625788590 11545043 162 17313098606282721685 11578080 2 16300392382127267848 11582403 64 15404107014808019752 12035758 1 18261940895829914346 12422481 6 17986381196627970242 12633257 1 18409168805629689459 12644460 14 18334009523306385680 12788726 201 17417823849954176945 13075007 39 17967812738958470120 13140716 1 18268697463016764278 13540713 5 18198326554117723782 13583140 156 17823679911726548111 13782708 43 16732975376167665482 14020679 6 18113615703253571530 14341114 176 18340488868167086683 14341114 328 18130515206078659649 14739800 52 17630029697120261408 14790565 3 18267583696756692076 14849402 71 18337674221590517136 14950920 106 18334300864408239625 14955137 171 18339643339477936198 15081414 286 18341885252530081166 151778 21 18338796826903723445 15238133 3 17775289369663319433 15475509 35 16805595945786069034 15475509 8 18130802118457697662 15840311 113 17632006464481428657 1601671 61 18341603794596141590 16126227 98 17831588939294372812 1813 80 18264489482115234790 18785283 64 18334576866932073820 19377110 9 18271245032159843831 20465049 17 18267041590337418700 20739085 24 18198624341591136238 21033648 29 17771878594278280601 21033650 10 16128383726231056127 21304253 335 17917414446225186242 21421861 104 18413673508863129676 21756936 100 17845374525840830269 23559900 14 16877655743500941463 25147074 1 18128522942016377471 2747138 104 17610030423490574394 350125 39 18266446792747829694 38570 142 18195545880848081396 392239 28 18410017633196621155 5104073 3 18127667470610150018 563151 40 17900274296988468996 58260988 587 17241914131588063284 6669772 16 13336466404449348822 7495541 125 17822007584336218878 > 554.96 12.26 3.85 1.6 16.44 1.48 -0.1 -0.27 -6.9 -5.7 0.58 0.94 0.14 -1.76 > 1215.53 > 307 > 2 5 10 $$$$