60196184 -OEChem-05102410543D 54 56 0 0 0 0 0 0 0999 V2000 -3.6030 -0.4042 2.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -2.0395 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 0.5600 -0.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -2.0857 -2.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -2.0776 0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 -0.6627 -0.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 2.9887 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 4.1451 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 1.7681 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 -2.1808 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 -0.8337 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 1.8002 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 4.1129 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 2.9245 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -1.9128 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 0.5026 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 -0.0073 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -2.0382 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 2.9989 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 -0.4114 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 5.4295 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 -3.0509 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 1.2412 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8092 0.8372 -1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 1.6634 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -3.1429 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -4.2865 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 -3.8582 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 0.5035 3.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -2.4835 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.7074 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 -2.8105 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 0.9244 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 5.0045 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 2.9185 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -2.0128 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -0.6146 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 3.6918 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 3.2885 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 2.0108 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 -1.0429 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 6.2392 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 5.7451 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 5.3235 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -4.0040 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 1.9365 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1256 1.1665 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4714 2.6356 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -5.3051 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5657 -4.4742 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 0.0263 4.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 0.6816 3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 1.4334 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 -1.7158 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 29 1 0 0 0 0 2 26 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 20 2 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 17 23 2 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 60196184 > 1.2 > 1 63 45 25 68 77 31 39 62 43 53 85 55 36 73 57 91 72 75 86 42 52 66 87 76 51 60 47 49 89 69 12 50 74 94 44 38 40 92 54 26 18 93 81 82 90 19 64 84 88 35 23 11 17 58 59 37 27 33 41 56 6 32 71 80 21 79 4 14 83 70 15 48 22 28 16 65 20 78 7 29 24 46 30 9 3 61 13 67 34 5 8 10 2 > 43 1 -0.36 10 0.44 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.12 16 0.54 17 0.08 18 0.62 19 0.14 2 -0.28 20 -0.15 21 0.14 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 -0.01 33 0.15 34 0.15 35 0.15 36 0.37 37 0.37 4 -0.57 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 54 0.15 6 -0.54 7 -0.14 8 -0.14 9 0.09 > 9 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 26 27 28 30 rings 6 11 17 20 23 24 25 rings 6 7 8 9 12 13 14 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 0396855800000001 > 88.1161 > 45.674 > 10190108 129 17757855680971880523 11456790 92 17826247198848264673 12160290 23 17036995623840998127 12166972 35 18200580420485800739 12549972 3 17749400234922162497 12553582 1 18124616192408557847 12788726 201 17612020482641508667 13590594 115 18194116305014232888 138480 1 18410285887957844270 14040222 75 17981613662792250100 14466204 15 18194958763213950912 14790565 3 18120655996760587060 15463212 79 17837204149096961961 15664445 248 18271538511633931742 15927050 60 18195527219658200934 16087824 20 17834389026000465085 16993438 75 17400639320914867208 17627616 140 18339079396996737784 17980427 23 17702662142887681595 20101258 96 18050848815192848746 20739085 24 18342452587408150506 21796203 349 17978267921996652986 283562 15 17548130486434945375 3552219 110 17681297489868303006 4015057 19 18263350431029016255 513202 73 17548137731871258702 5171179 24 18193254339712523261 5385378 56 18338241573652827497 6004065 56 18266165142358013335 79837 15 17544196434051951578 9981440 41 17904475552044891235 > 583.95 10.81 7.08 1.57 5.84 3.69 -1.03 -0.22 -1.75 -14.09 -0.67 2.74 -0.18 -1.25 > 1257.327 > 321.1 > 2 5 10 $$$$