60194029 -OEChem-04182405573D 70 74 0 1 0 0 0 0 0999 V2000 -1.9934 -3.7299 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 0.7109 -1.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -2.1148 1.7138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 6.2473 0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -1.5285 -0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -1.8973 0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 2.1719 -0.2262 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 -1.6260 -0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 -0.5184 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -1.5926 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 0.8048 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -0.4156 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 -0.9455 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -0.2635 -0.5328 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8946 0.8694 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -1.6503 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -2.1407 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 -2.5350 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 2.1380 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 -2.6626 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -3.8246 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2155 -2.4032 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 2.9678 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0301 -3.2348 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -0.2270 -1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 2.7311 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -1.8968 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 4.3488 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 4.1105 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 4.9069 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 -1.5830 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8859 -0.1816 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3340 -2.0447 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 7.0090 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -2.6025 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -1.4278 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 0.4501 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -0.2508 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -1.1698 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 -0.1041 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 -0.1705 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 -2.5434 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -1.5193 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 -2.3184 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -3.0576 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 -1.7656 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -4.7414 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -3.9976 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6092 -1.3982 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0811 -2.9073 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 2.5008 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5432 -2.6310 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7381 -3.9481 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 -1.1988 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 0.0706 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 2.1347 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 4.9114 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 4.5557 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 0.7196 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 -1.3033 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 -2.2720 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 -0.1422 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 0.1328 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 0.5523 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 -2.0478 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -3.0599 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -1.3919 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 8.0526 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 6.7105 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 6.9767 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 25 1 0 0 0 0 2 59 1 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 7 51 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 60194029 > 1 > 1 22 16 26 14 19 11 13 9 7 21 23 6 18 15 8 12 27 24 5 17 20 2 25 3 4 10 > 32 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 18 0.05 2 -0.68 20 0.58 23 -0.15 25 0.28 26 -0.15 27 0.69 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 34 0.28 4 -0.36 5 -0.66 51 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.66 60 0.37 7 0.03 8 -0.73 9 0.18 > 9.4 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 31 32 33 hydrophobe 4 18 21 22 24 rings 5 7 11 15 19 23 rings 6 19 23 26 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967CED00000001 > 85.9996 > 71.223 > 10074138 170 17977646633307349265 10290309 65 17616804878941690349 10411042 1 18411423942057982870 10937287 8 17474106501797350568 1100329 8 18337954494165989977 11297750 10 18115864265204708055 11488393 25 18122348136185575629 11578080 2 17460006648160915799 12293681 160 17903891406860673245 12788726 201 18194669372237577423 13140716 1 18410575063731671813 13540713 4 17971458840545614103 13785724 45 18340211902568342336 14068700 686 18271530772108203886 14790565 3 17404862549620814912 14955137 171 18339643459251489834 15064981 194 18191322485345875524 15198563 99 18340493274660997532 15775530 1 18118104000370694007 15927050 60 17259630764504903574 16087824 20 18266180535942937945 16114785 44 17982176612867003265 17980427 26 17549823729856336375 20101258 96 18411984658707168002 20238998 120 18411422838308916547 21120745 212 18337677421119210144 21639891 77 18334574633881343767 21796203 349 18048350952123764779 21927370 108 18340504316869532155 22182313 1 17752749502297112839 23558518 356 17546713868555093103 23559900 14 18337095847928981190 283562 15 17906444434153240253 3418910 222 18338244851588892364 4058900 60 17118329793710205392 5171179 24 18264480875085455091 563151 97 17472413253822666869 5912855 24 18191025608353067586 6371380 46 18333445444699965487 6376802 137 18260556636159830314 6669772 16 17763182840620184212 6673363 416 18339658806530889116 6697151 62 18266439071040410887 6700243 42 17842873012718743494 7808743 9 17837204871337445368 79837 15 17832987139942431443 9981440 41 17400362252321661449 > 656.3 12.4 8.39 1.31 15.33 19.71 -0.26 -20.05 0.07 -3.19 3.35 -0.41 -0.67 2 > 1404.226 > 361.5 > 2 5 10 $$$$