65326140 -OEChem-03282416333D 39 40 0 0 0 0 0 0 0999 V2000 -1.9610 -3.0806 -0.2385 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 -0.3709 0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0115 2.1317 0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -0.1541 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -0.2118 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 1.2621 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -0.0077 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -0.4696 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -0.3193 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -0.1532 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -0.0615 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 -0.5234 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 -0.2175 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6642 1.3074 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 0.9790 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 -1.4286 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 0.9645 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2443 -1.4433 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 -0.2468 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3943 2.0435 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0668 -0.8481 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 -0.5146 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 1.9512 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 1.6287 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 0.1955 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -0.6284 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 -0.8983 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 0.8421 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 0.1054 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 -0.7241 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 2.3277 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 0.9817 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1352 0.6589 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 1.9304 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 -2.3780 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 -0.3304 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 3.0642 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5349 1.6369 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9606 1.4878 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 12 2 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 65326140 > 0.8 > 1 44 39 23 55 64 75 72 14 45 22 88 25 63 29 46 6 70 18 79 13 35 31 21 51 53 56 24 27 77 36 65 61 40 47 82 4 3 89 43 76 17 7 66 5 12 84 50 54 38 68 8 58 32 73 41 49 34 74 19 67 69 28 15 80 20 30 62 81 71 16 85 33 48 26 57 90 37 9 60 42 87 59 2 11 10 52 86 83 78 > 25 1 -0.11 10 0.42 11 -0.15 12 -0.15 13 -0.14 15 -0.15 16 0.11 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.28 25 0.15 26 0.15 29 0.15 3 -0.36 30 0.15 34 0.15 35 0.15 36 0.15 4 0.14 5 -0.14 7 -0.15 8 -0.15 9 0.08 > 6 > 6 1 1 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 6 13 15 16 17 18 19 rings 6 5 7 8 9 11 12 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03E4CC3C00000001 > 63.5538 > 30.447 > 10354089 29 17312827048148172452 10366900 7 16559031579996581866 10411042 1 17907296912522027263 106641 1 18113908156873175857 11315181 36 18114180882320775383 11796584 16 18273216379226026006 12107183 9 17393590398823640048 12166972 35 12031781478839995042 12236239 1 18186518800278936322 12403259 415 17560793376867455699 12596602 18 18334295361869590848 12616971 3 16732709367162257678 12788726 201 17560240215218115256 13668630 136 12175614075353170357 14251764 18 18114184142433048557 14849402 71 17677622037282189628 14933364 13 18412266155807632836 15048467 5 18411418401908691732 15183329 4 13830134975343166516 15188451 53 9151170939612446088 15778101 99 18411139142723343848 19377110 9 17168132434767019848 20281389 69 18261673683833120004 20621476 66 18410578383356321736 20645477 56 18413669102279002727 20681677 155 18408322198412948834 21033648 29 17703776042223071106 21065198 48 18259978267162961571 21641784 216 16773536433658579320 21709351 56 16558741364703219580 21792961 116 17418103096570171758 220451 1 17821727235221286010 22224240 67 16877664564873267401 23402539 116 18412541020096322350 23536379 177 18410855465251466602 23559900 14 18201727197722286910 2916195 48 18411978100687882192 300161 21 18040429979966883879 34797466 226 17987811833819523740 4073 2 18187932819952098722 5104073 3 18040713662625493658 5385378 56 18125731089347491027 542803 24 18411134740677297030 5718773 13 7853558098832485017 5758199 1 17676207996624436888 59755656 520 18271236141487987751 6327066 14 18264201427639406629 7226269 152 18131073710298091129 > 405.79 17.16 2.12 0.97 14.91 0.74 -0.09 -10.65 -1.02 -3.66 0 0.65 0.11 -0.47 > 836.071 > 239.4 > 2 5 10 $$$$