69774671 -OEChem-05092411133D 38 40 0 0 0 0 0 0 0999 V2000 -4.1271 0.1990 -1.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -1.4932 -0.3271 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -0.5477 -0.5956 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 -0.5800 2.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -0.2541 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 0.8797 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -0.2217 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 0.6762 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -1.5657 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -0.3813 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -0.0274 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 2.1639 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 -2.9199 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 1.7875 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 0.0075 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -0.3466 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 3.2565 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7614 -0.1520 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 3.0678 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -3.7740 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5200 0.2256 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 0.0981 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 2.3415 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -3.4296 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.8274 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 1.6666 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -0.4696 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 4.2500 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 -0.1355 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 3.9153 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 -3.9271 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -4.7553 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -3.2973 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -0.6930 3.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -0.6187 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0562 0.3872 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 1.0642 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 -0.7344 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 69774671 > 0.6 > 1 9 6 11 7 2 5 10 8 3 4 > 27 1 -0.36 10 0.1 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 21 0.28 22 0.15 23 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 34 0.4 35 0.4 4 -0.9 5 0.31 8 0.31 9 0.48 > 3 > 9 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 4 cation 1 4 donor 3 2 3 9 cation 6 2 3 5 6 8 9 rings 6 6 8 12 14 17 19 rings 6 7 10 11 15 16 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 17 > 0428AD4F00000001 > 82.6271 > 45.702 > 10693767 8 17988647376662550702 11265709 11 18122907525838241286 11471102 20 18412545444076453236 11582403 64 17248315539734697293 11640471 11 17272887330928992457 11725454 13 17678995296675208653 12236239 1 17418383488582121053 12363563 72 18121507847383400534 12553582 1 18124615084423384214 12730499 353 18336829800975853783 12788726 201 17254558197390158442 13009979 54 17346047649161797643 13083527 12 18198047098408553474 13134695 92 18338239254222658398 13140716 1 18268718392988210986 13583140 156 18336552693886470455 15309172 13 18123764307188726408 15842332 3 17632028472263150731 16945 1 18340779212161586032 17138139 8 17127868481955708575 17539 30 17547291099685658742 17818456 19 17129035871325725497 1813 80 17771926938631066214 18186145 218 18128268976157556004 18219364 16 18194133038349587288 18915476 22 18337115652191936099 19049666 15 18113907030636806001 20626108 58 17986937579882916151 20645477 70 18410288107965384599 20832881 197 17972041336225149891 21639500 275 18342181123514513929 22112679 90 16845029943185416825 22182313 1 17822019743889859091 2255824 54 18272098205532195558 23526113 38 18187923919914184603 23557571 272 17458917045302155163 23559900 14 17385727976173622214 23598291 2 17774736263590187645 238 59 18339643446377170047 25 1 18339086011341455520 2748010 2 17978812408254894188 3060560 45 18342458201014465188 350125 39 17691701399116971416 3886686 26 17408775050527227216 474 4 18270965776995572376 495365 180 18267855254216124960 57527295 17 18043251236736440671 59682541 52 18339624678250971013 6049 1 17823155504730084379 633830 44 17699882736021630568 7471813 234 18200304408010788068 7615 1 17632303332858259353 77492 1 17418106407367464819 81228 2 17545329575268198458 84936 182 17917150627479825888 > 411.36 7.75 3.45 1.49 9.13 0.67 0.7 0.01 -2.98 -6.54 -0.02 1.73 0.35 0.55 > 904.688 > 221 > 2 5 10 $$$$