70767043 -OEChem-03282407103D 42 44 0 0 0 0 0 0 0999 V2000 1.6665 1.7167 1.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 -1.8772 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -2.1689 0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 -0.7922 -0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 -0.1910 -0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -1.8499 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -1.2573 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 0.3318 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 0.6863 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 -0.9316 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 0.0126 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 0.1296 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 0.6345 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -0.4125 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 0.0795 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 1.2002 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 0.8315 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 -0.2156 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6133 1.1000 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 2.2209 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 0.4065 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 -1.0254 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6383 2.1707 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 -0.7993 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 -2.6428 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 -2.2873 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -2.0710 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -0.8238 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 1.2344 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 0.0819 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 0.9286 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.8745 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 1.2504 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 1.3035 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5111 -0.5410 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3465 1.0830 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 3.0543 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5120 0.5582 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 2.9639 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2038 -0.9536 2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 0.2054 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 -1.5116 3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 22 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 70767043 > 0.8 > 1 35 65 61 25 62 27 66 63 53 30 60 59 56 29 14 51 24 55 42 58 52 64 19 18 17 16 20 28 23 46 37 44 40 12 5 32 10 11 39 38 34 22 43 48 57 47 36 31 21 6 15 7 49 54 26 50 45 4 41 33 13 8 9 2 3 > 33 1 -0.57 10 0.54 11 0.12 12 0.09 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.42 23 -0.15 24 0.06 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 5 -0.48 6 0.3 7 0.3 8 0.36 9 0.57 > 5 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 11 13 14 17 18 21 rings 6 12 15 16 19 20 23 rings 6 4 5 6 7 8 9 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0437D1C300000001 > 91.243 > 30.451 > 10366900 7 18187075179148646731 10912923 1 16370445566472736108 11089746 13 15339116841026473706 11315181 36 16805325525976010511 11552529 35 17241049936780971819 12107183 9 16302016193108020784 12236239 1 15285360621937434657 12403259 415 18342458166686238384 12596602 18 16950285126725188324 13583140 156 18261384559540325810 13675066 3 18411984676124433350 14341114 328 16805327669317873692 14787075 74 14418141746536379478 14844126 61 17168438155171421923 14856354 85 17385733503506459698 15081414 286 17917437549186944632 15183329 4 17131835339946923390 15788980 27 18343299288665102996 15799311 1 16153997837817194818 1601671 61 18409443666372419404 16988056 13 12450152035662145107 17093844 174 18340759412552190936 17844677 252 18260551168840489568 18222031 100 10159693616946229914 19377110 9 16298113102954255612 200 152 15339116853689783758 20028762 73 12685391646466084192 20511986 3 14045457779044154692 21033648 144 17274528940876594336 21033648 29 18342444963714379168 21279426 13 18130508544468612158 21315759 148 17822302283796952234 23198884 109 15195566792794092773 23402539 116 16153425064809174198 23559900 14 17897737465612347830 328310 630 17131549570077283304 3459 83 16701748146664302926 350125 39 17987511684013812519 497634 4 16081087108212359135 5104073 3 18187928309402722082 542803 24 17822009809545834324 59755656 520 16988849384657129703 7226269 152 18201996634380186640 7495541 125 17168430475537955876 90127 26 18410007767108024760 > 466.34 13.87 1.94 1.72 15.64 0.19 0.39 3.67 2.55 -3.28 -0.2 -0.77 -0.36 1.89 > 1008.455 > 252.9 > 2 5 10 $$$$