70505113 -OEChem-05042419353D 65 67 0 1 0 0 0 0 0999 V2000 -9.3744 0.3359 0.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5375 1.5802 0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 0.4515 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 -0.4380 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -0.3768 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 0.1682 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 -0.1544 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.3908 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 0.1731 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2166 -0.1610 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 1.2754 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0101 -1.3031 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 0.9963 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5056 -1.0395 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 0.2680 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 1.4664 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 0.0097 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 1.2080 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 0.4796 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 0.2118 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2309 -0.5811 -0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7657 -0.3051 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7314 0.0766 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 0.0883 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 -0.1818 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 -0.1699 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6424 -1.8984 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0336 0.5630 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0457 -3.1337 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 1.5112 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 -1.4969 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -0.1123 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 -1.4435 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 -0.8667 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 0.8149 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3803 0.8807 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6360 -0.8009 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 0.1266 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 1.4574 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 0.1200 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 -0.8066 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5360 -0.0556 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4537 0.7880 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 1.3869 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 2.2452 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7326 -1.4390 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7890 -2.2434 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -0.9368 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0592 -1.8688 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7695 -0.1229 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 -0.1106 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 2.0391 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -0.5878 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 1.6198 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5974 -0.6367 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 0.1947 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1753 0.1552 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6385 -0.2782 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 -0.2684 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7331 -2.0123 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3459 -1.8745 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3260 -3.1853 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9538 -3.1405 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4153 -4.0390 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8679 1.0755 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 65 1 0 0 0 0 2 28 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 16 18 2 0 0 0 0 16 52 1 0 0 0 0 17 19 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 55 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 24 26 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 M END > 70505113 > 1 > 3 62 51 58 54 71 6 23 64 60 38 22 34 56 26 53 37 59 61 21 45 57 72 68 5 14 63 73 42 44 69 50 36 67 65 24 30 27 48 55 11 13 70 1 41 43 19 20 29 16 12 66 17 8 18 49 52 4 46 15 2 32 40 39 7 47 35 33 9 25 10 31 28 > 24 1 -0.65 11 0.14 13 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 21 0.2 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 28 0.66 51 0.15 52 0.15 53 0.15 54 0.15 56 0.15 57 0.15 58 0.15 59 0.15 65 0.5 > 10.2 > 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 29 hydrophobe 3 1 2 28 anion 6 13 15 16 17 18 19 rings 6 20 22 23 24 25 26 rings 6 3 4 5 6 7 8 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0433D29900000003 > 65.866 > 40.656 > 10 15 16702303460002321657 10076449 9 16660362571480484356 10299344 5 17894912931713879673 10533779 47 15984559865950769982 106641 1 15985385594613435324 10674148 151 18344144791183620994 11135926 11 17989479710953568351 11315181 36 12901545737598834021 11456790 92 15913330221337863938 12082328 90 14707198899666292319 12089408 11 18407762551790356228 12498461 61 18131064974314226695 12539745 222 18343019952150336640 12664476 115 12967127195032488858 13553643 46 15267346214685350475 13885169 127 18411703171463065089 14117953 113 13984665837665173010 14251764 46 18410575084673634912 14344974 52 12757444864727895430 15183329 4 15864063273828177529 15198563 99 14924211708062941807 15247644 1 18260830409944336930 15301273 46 17489591147014949541 15510794 2 18131353007631469366 155225 1 9943809988641249146 15690457 1 18333167272347058762 1577012 14 13623795112931902205 16728433 110 18412541030195375024 1754911 235 14562526288764254350 1818759 1 18409448077430491250 19301679 30 18199470970382407364 19315958 150 15985107418994534988 20105231 36 15140969456923529913 21150785 3 11963391842823125709 21267235 1 18413668011742795112 21360443 120 12540691513893330032 21362267 20 18334292097954260186 21362267 313 10375329794805063396 21585481 151 18411699915371543571 21792934 111 17132110239123547552 21792961 116 16877662344607530320 21792965 68 18265892468197365997 22224240 67 15339120143276303181 232437 2 18113056030876595786 23559900 14 16081656707223665013 23576562 1 12180423408264803339 246663 6 17675925391364419548 249057 3 14201404901661207010 335352 9 13045947898177708918 335507 130 16515685541605490902 3383291 50 18060139889905707839 3711267 37 10015582861356556850 395649 100 11167928166157206861 4325135 7 15719392833071085710 44389302 135 16988276492566965198 44802255 64 11747205893283631531 5219985 9 17967531280924849772 54039377 194 18333449863018273558 57828716 8 17846491579186351055 59521270 166 16588299463226742151 59682541 35 17775283885427925610 6081469 158 12973597830021097194 636775 72 11383845865741700515 636775 8 13840275797341297401 6691757 9 14620794934075898271 67123 10 13695589945175858768 9663363 56 17988922262447200177 9937071 3 17917714579168091566 9962374 69 18340762741584375100 > 585.07 37.06 1.53 1.28 45.42 1.02 0.17 16.49 -5.7 -2.57 -0.13 -0.04 -0.11 -1.1 > 1220.626 > 330.4 > 2 5 10 $$$$