4672474 -OEChem-04102417193D 38 39 0 0 0 0 0 0 0999 V2000 -1.6965 -2.3190 0.2237 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 1.9483 0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 2.3762 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 -0.1498 -0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 -2.9776 0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -0.7301 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -0.3006 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 0.1897 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2783 -1.6635 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -0.7781 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 0.5330 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 1.5955 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4343 -2.5692 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 3.2997 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 3.5011 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -1.8126 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 4.9323 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 -1.4485 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -2.2253 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 -1.3257 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 -0.0759 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 0.8587 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -0.0063 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 1.4204 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 -2.3374 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1482 -2.4531 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -3.6251 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 0.1938 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 3.9635 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 3.5223 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 3.2291 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 2.8141 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 5.6315 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 5.0480 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 5.2112 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -3.2966 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -1.5589 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 0.9149 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 16 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 4672474 > 0.8 > 1 22 55 73 36 3 15 44 57 62 76 86 71 58 12 30 61 91 59 13 21 67 47 69 19 33 32 88 16 8 53 25 81 49 40 46 66 43 23 10 26 83 74 89 18 14 28 5 35 38 2 80 4 20 75 77 54 85 65 50 29 64 51 72 84 48 42 68 41 17 7 70 90 37 79 9 11 31 39 45 6 82 56 52 87 63 78 60 24 34 27 > 23 1 -0.08 10 0.1 11 0.18 12 0.81 13 0.18 14 0.28 16 0.71 18 0.05 19 -0.15 2 -0.43 20 -0.15 21 -0.01 28 0.37 3 -0.57 36 0.15 37 0.15 38 0.15 4 -0.28 5 -0.57 6 -0.49 7 -0.18 8 -0.09 9 -0.14 > 7 > 7 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 4 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00474BDA00000001 > 36.4781 > 35.522 > 10498660 4 18266177219468108060 1100329 8 18339931428873419257 11680986 33 17830178257427796163 12403259 226 18335699459640453302 12788726 201 18045503019322466274 13140716 1 18338527455703580515 13402501 40 18267862964394532456 13540713 4 18116143558496326383 138480 1 14520029713595611880 14022349 108 18051705622381839347 14142880 1 17986398784951713777 14787075 74 18114751541561593002 14790565 3 17691691086848714201 15006816 218 17979352289480468032 15196674 1 18408888442580016206 15927050 60 17693382556495681654 19591789 44 18337954618308247149 19930381 70 18266456688489590464 20510252 161 18122907521326580435 21029758 11 18339355267494768981 21141583 151 18410858724662139378 21304253 13 18270405984318082017 21339142 51 18336824191627129053 22182313 1 17971455541788820853 2297311 6 18340502079492238334 23352939 185 18342465875719921059 23366157 5 18043528532556900501 23402539 116 18412539890641866343 23419403 2 18116693287822791815 23557571 272 18198911305509495878 23558518 356 17472427542914239106 23559900 14 18410848888849304497 34934 24 18336543807788993287 352729 6 17472128480478812037 43471831 8 17690562313602436277 5104073 3 18408886209197244010 532947 4 18123465244157369285 7364860 26 18124034786885356081 > 407.56 8.39 5.25 0.69 1.18 7 0 -5.26 -0.08 3.19 0.84 -0.07 0.17 1.01 > 850.114 > 234.1 > 2 5 10 $$$$