55984066 -OEChem-05122416073D 39 41 0 0 0 0 0 0 0999 V2000 -0.1802 5.6102 0.0407 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -1.3657 1.2298 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1483 -1.8832 -1.0174 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 1.9470 0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 0.8413 -0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 0.8847 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 0.4703 -0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -2.1540 -0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 1.9739 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 1.7631 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 3.2733 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 2.8518 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 -0.3791 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 0.9152 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 4.3620 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 4.1513 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 0.0949 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -1.4840 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 -0.5140 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -1.3701 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 -1.7537 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 -2.7238 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 -2.8586 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 -1.8556 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -3.2345 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 -4.0738 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -3.4890 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.0328 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 3.5261 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 2.7812 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -0.2964 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 5.0004 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 0.3326 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 -3.5838 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 -3.8236 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 -1.2035 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -3.6545 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 -5.1515 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -4.0994 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 31 1 0 0 0 0 8 20 1 0 0 0 0 8 27 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 26 2 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 M END > 55984066 > 0.8 > 1 76 53 55 73 10 67 59 3 65 6 80 40 82 4 58 83 68 2 62 70 23 77 13 81 34 71 5 75 44 79 21 8 20 60 27 64 38 51 54 66 50 9 52 46 41 78 48 37 56 16 22 72 57 45 28 84 61 74 43 69 63 29 18 33 42 31 15 19 14 7 49 30 24 11 36 35 25 47 26 12 32 39 17 > 39 1 -0.19 10 0.12 11 -0.15 12 -0.15 13 0.09 14 0.54 15 0.19 16 -0.15 17 0.54 18 0.19 19 -0.15 2 -0.19 20 0.4 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.37 29 0.15 3 -0.19 30 0.15 31 0.37 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 -0.57 5 -0.57 6 -0.55 7 -0.55 8 -0.62 9 0.12 > 6 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 13 18 19 21 22 23 rings 6 8 20 24 25 26 27 rings 6 9 10 11 12 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03563FC200000001 > 81.9232 > 40.6 > 10411042 1 18410856525301832334 10483366 6 17904750086935427709 10622 236 17701238456035454383 10693767 8 18055614343913313831 10940486 97 17614017196690726622 1100329 8 18266463105550798753 11014199 57 18338804399147279042 11719270 70 18050841423359609616 12107183 9 18270696272920923841 12293681 25 18120903231635691108 12553582 1 18337690636717593408 12788726 201 17976846206280549326 12969540 37 18336826489387653436 13533116 47 18269837691651723171 1361 2 18195522820883721651 13631057 29 18340773633626933006 138480 1 18410577326857605506 13911987 19 17973466552893961788 13955234 65 18053947539444453041 14659021 117 18192144898378665874 14844126 61 17831022329943263258 14863182 85 18120939670639428836 14866123 147 17979919311379241361 15320467 1 18194685005987801646 15352361 1 18410575054757174062 15400415 2 17474106983324752805 15927050 60 17185877736791741892 17492 89 18339360893944468843 19930381 70 18265895950460293795 20028762 73 17767967902360020838 20645477 70 18118959445817771761 20775438 99 17834347438006309357 20775530 9 18336268946571191282 21133410 171 17467583232333462179 21133410 32 16156000168814243474 21133410 58 18339344362879812527 21478907 32 18338517422006141457 22849339 104 17477504005822843830 23559900 14 18193269926317450233 23569914 152 17979599435770266975 3421961 26 18340484572846408088 3882209 13 17830978413597654394 4015057 19 18336822083099503471 4017518 198 16752689357776897294 4280585 95 18263353708089316450 4403749 210 17185019017535261377 4616759 239 17482249532901333482 46194498 28 17604144951666219717 463206 1 18335148582740316131 5309563 4 18412544297409953446 56633871 153 18197789808176064873 613672 6 18266156405724639410 6433294 58 18194404613331773967 6443956 14 18336548321218840148 653340 110 18122616155478563554 9709674 26 18335985380151005939 > 507.14 10.44 7.08 0.72 3.82 6.62 -0.03 -14.22 1.8 -3.51 -0.04 0.39 -0.23 -0.01 > 1114.759 > 271.1 > 2 5 10 $$$$