70702459 -OEChem-04252422473D 46 47 0 1 0 0 0 0 0999 V2000 -3.8410 -1.0034 1.4524 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 -0.3632 0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 -1.4403 -0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 0.7238 0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 0.0693 -0.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2569 -0.9408 0.3365 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 0.8566 0.1421 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7714 0.7532 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -0.1899 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 0.9910 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 -0.2517 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 0.2569 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 1.8701 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 -0.4458 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 2.8553 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -1.5141 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -0.5860 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 4.0421 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 -1.2081 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -2.7073 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -1.7679 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7274 1.8554 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 -0.2371 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 1.4765 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 0.0795 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 -1.1941 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 0.6840 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 2.0625 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 2.3637 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 1.5161 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 2.3436 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 3.2257 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 4.5998 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 3.7110 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 4.7240 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 -2.0466 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 -0.3231 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -0.9775 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 -3.5239 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -3.1404 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -2.4306 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -2.4376 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -0.8320 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -2.2476 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9454 -0.7144 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5953 -1.4460 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 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 M END > 70702459 > 0.8 > 1 22 24 29 16 7 39 3 41 18 45 27 19 36 17 44 5 30 8 42 13 34 4 6 33 20 35 40 28 38 14 43 37 12 2 31 23 9 11 25 21 10 26 32 15 > 17 1 -0.08 10 0.18 11 -0.14 12 0.05 13 0.3 14 0.78 16 0.28 17 0.46 2 -0.43 3 -0.57 4 -0.66 45 0.4 46 0.4 5 -0.57 6 -0.88 7 0.3 9 0.18 > 6.8 > 7 1 18 hydrophobe 1 3 acceptor 1 6 donor 3 5 6 17 cation 4 16 19 20 21 hydrophobe 5 1 5 11 12 17 rings 6 7 8 9 10 11 12 rings > 21 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0436D57B00000001 > 41.7016 > 35.589 > 10366900 7 18040442070300179635 10369192 42 17827357992796607756 11405975 8 18411420592674354865 11543360 7 16878239575364069374 12236239 1 16988841691753114675 12293681 4 18051969225889595485 12363563 72 18267871588393268550 12596602 18 16558741326186209491 12616971 3 17703790345260589015 12633257 1 18202573882132328599 12707595 3 18410012100677239738 12730499 353 18193002731637539440 13533116 47 18342740771381623577 13544592 145 18113899377437516899 13955234 65 18340205314125836536 14252887 29 17988924414874720414 14386348 63 18334012770075022667 15502722 9 18339079410108681360 16752209 62 16226037882607928141 17844677 252 18411422804434838577 1813 80 17917444064330248188 18222031 100 18201723907998812342 18785283 64 18263639731489420112 19862831 5 14634878534706791399 200 152 18271522014168187747 20369508 70 18407758127641712442 20374829 77 17967250880143208099 20645477 70 18412544344617319411 20671657 53 18339923706157743352 20693207 138 18113617889370117541 20832881 197 18262519174304986257 20871999 31 16950568744631824631 21041028 32 18273213062793751184 21049683 271 18261681449862121756 22182313 1 17822557400485501285 2255824 54 18343584075019342356 23175994 123 18339644430067144684 23402539 116 16805603629414333359 23557571 272 17385997408083335557 23559900 14 17749391494062347589 23566358 27 18268144434316237500 3004659 81 17531810117796095162 31174 14 18409727378610281852 312423 11 18130239206763674217 314173 41 18413110537403320870 3286 77 18408605850922033445 3421961 26 18409728478026983656 458136 41 18194966481154111088 465052 167 18343026588069753631 5281201 14 18335137596524916925 59755656 215 18263084469506385604 6025842 7 18268992153581457916 6049 1 18186512198766918861 621550 34 18189889997282393293 7364860 26 18340204193545592616 7495541 125 18261112976147649478 7970288 3 18128542565611910558 81228 2 17694782918188504256 8272917 22 18271248329945855173 9709674 26 18115590503678082939 9841814 1 18408881824414715048 > 409.34 10.91 3.07 1.29 8.01 3.04 0.29 -5.89 -0.65 -5.58 -0.56 0.42 -0.08 1.32 > 827.998 > 243.7 > 2 5 10 $$$$