24867475 -OEChem-04192423123D 57 60 0 1 0 0 0 0 0999 V2000 1.3661 0.7261 -1.5828 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 -0.8390 -1.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 -2.7317 0.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 0.8644 1.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 -0.0739 0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 1.1474 -0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -0.7162 -0.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1147 0.4844 0.6576 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3852 0.2532 0.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2448 -0.4214 -0.1454 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0812 -0.0325 -0.6664 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4935 1.7363 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 -1.4113 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 1.2786 -1.2267 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5041 -1.6852 -0.6721 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7420 -0.6823 0.3693 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0408 1.5290 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -1.7631 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 1.2883 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 0.6358 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 0.2130 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 2.3615 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -1.7343 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -1.2238 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 1.2162 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5501 -0.3852 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 -0.6480 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 0.6135 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 0.6494 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -0.4635 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 2.4831 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.2341 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -0.8206 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -2.3644 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 1.0578 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 -2.0791 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 1.8952 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 2.3358 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 -1.3434 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -2.1825 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 -2.5923 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 0.6542 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 2.2464 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 1.9838 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 3.2207 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 2.7267 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 -1.5880 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 -1.6959 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -2.7602 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 -1.7548 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -2.1601 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -3.5131 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 2.1525 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4689 -1.4742 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 0.0272 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3349 -1.0911 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3554 -0.4750 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > 24867475 > 0.8 > 1 3 2 > 24 1 -0.29 10 0.29 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.57 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.15 56 0.15 57 0.4 6 -0.57 > 3.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings > 28 > 7 > 1 > 0 > 0 > 0 > 1 > 9 > 017B729300000001 > 104.2057 > 61.086 > 10165383 225 18412269444976965614 10366900 7 18410848888981342387 10498660 4 18335973182417732532 10674148 151 17131565963998716936 10759866 29 18260542282663651322 10863032 1 17894909581945519434 11405975 8 12175611902004220903 11578080 2 18119249459427246941 12011746 2 17988649614002471832 12236239 1 18409452470432663103 12403259 415 18342729719914286721 12553582 1 17703498922327679480 12596602 18 16370720426793973369 12788726 201 17846224289209628920 128620 24 17530963570550114696 12916748 109 17894914022746381756 13140716 1 18044661030018559705 13224815 77 18412257324579223819 13583140 156 15864066602691374597 14341114 328 15936128577907180780 14790565 3 18130798823368962241 16945 1 18335130964789209859 17349148 13 18186513311405768679 18186145 218 17988629805265188624 18608769 82 18338239378951315787 19862831 5 18059852857556865360 200 152 16128656353585452610 20691752 17 18265594628281153807 21033648 29 18340192042560983400 21267235 1 17418100944438102627 21285901 2 17059512742069022724 21792961 116 18341345422739022726 221357 26 17846779594068398080 22393880 68 18201422684414023012 23227448 37 18194117650019835996 23557571 272 18335423447867560941 23559900 14 17203038690622389192 23569917 315 13767929013948808744 2838139 119 17823139107289559484 3004659 81 11743836971811675986 34797466 226 17603877710142627110 350125 39 18342178852030793201 3633792 109 14779810651917570067 392239 28 14273460284044452076 4093350 32 15626229052412763608 4340502 62 14851606600478731112 5104073 3 17823132324507057009 542803 24 18343866614768147253 58260988 393 16877941616350531541 59755656 215 18131354115622223127 633830 44 17274810385329350960 > 548.75 11.45 2.06 1.67 1.83 0.27 0.12 -2.06 -1.13 0.04 -0.07 -0.28 -0.36 0.6 > 1176.621 > 302.2 > 2 5 10 $$$$