9823787 -OEChem-05092411073D 58 63 0 0 0 0 0 0 0999 V2000 -1.5498 -3.3661 -0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 0.4514 0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 4.9263 -0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 1.3139 0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -4.0223 -0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4443 0.5791 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 0.3919 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -0.8601 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 -0.5646 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -1.9682 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -1.8003 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 1.9572 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -0.6681 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 1.9944 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 -0.3355 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 0.7005 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -3.4068 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 0.9143 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 -3.1247 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 2.7406 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -1.5298 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 -1.2546 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 1.2539 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 1.1653 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 3.5376 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 0.2046 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 -0.9958 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2726 -0.9922 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 0.3798 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6947 0.6832 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7661 -0.3866 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2916 2.0817 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 2.2206 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 2.7273 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 1.8319 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 2.9832 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -3.5534 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -3.8477 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 2.9542 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 3.0654 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -5.0037 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 -2.6027 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 -2.1842 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 2.3207 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 2.1268 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 3.3743 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 3.2679 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 -1.7370 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1322 -1.6543 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 0.7779 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0413 0.6140 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 5.1599 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3514 -0.2423 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 -1.3822 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4468 -0.3789 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8661 2.2940 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 2.8387 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9511 2.1997 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 26 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 52 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 21 2 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 28 1 0 0 0 0 21 42 1 0 0 0 0 22 27 2 0 0 0 0 22 43 1 0 0 0 0 23 29 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 9823787 > 0.8 > 1 4 2 3 7 6 8 5 > 35 1 -0.57 10 -0.14 11 0.09 12 0.14 14 0.14 16 -0.15 17 0.44 18 -0.14 19 0.54 2 -0.36 20 0.26 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.28 4 0.05 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 52 0.4 6 -0.14 7 -0.15 > 4.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 5 donor 3 30 31 32 hydrophobe 5 4 7 8 13 16 rings 5 5 10 11 17 19 rings 6 13 16 21 23 28 29 rings 6 15 18 22 24 26 27 rings 6 6 7 8 9 10 11 rings 6 6 9 12 14 15 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0095E62B00000001 > 103.9869 > 66.273 > 10 15 18335976550441992384 10050765 1 18193558002189078002 10165383 225 18413671309813143176 10411042 1 17763746490585248390 10835480 77 18336824179465303397 10906281 52 18189354419534733833 1100329 8 18340488979925796624 11421498 54 16916790613117655027 11578080 2 16372399260743167135 11719270 70 18412539881904063186 12236239 1 17417812808041040435 12838862 33 18340470215145225608 12925494 130 17770768315664126112 13140716 1 18266744765057960002 13402501 40 18408324362907310121 13583140 156 17241863519666579416 1361 2 18411418388923524211 14117953 113 18411140216687006828 14790565 3 18266743678452151093 14955137 171 18336273375241155340 15131766 46 16155701161891131734 15274700 147 15948523681810064805 15439362 3 18266175230925721472 15927050 60 17907584975598203316 16087824 20 18337674122790418916 16728300 4 17535724340736570234 18681886 176 18411695491512829592 19591789 44 18339645662791538202 20028762 73 18202562873561554278 20715895 44 18411700993228545064 21033648 29 18201703056138488304 21133410 127 17752195347514802093 22224240 67 18272364278381558386 22311459 1 18410856538170227842 23558518 356 17976251667354674186 23559900 14 18408601478782820625 23569917 315 18271814531475168703 23569943 247 16627738842162675718 23576562 1 18192160493267605540 249057 3 18410857689775494060 255183 451 17841719499977109166 3178227 256 18410304609208474697 335352 9 18412827989090688958 338550 245 18336269062972710054 350125 39 18409451409945382724 3633792 109 18271243808141643913 4017518 198 17703799124348738862 4073 2 17895481422185786499 4093350 32 17060064675083163535 59755656 215 18335423422087129495 6371009 1 18341894086819217745 6669772 16 17988368079229386846 > 630.97 15.82 4.28 0.8 18.88 0.55 -0.03 4.86 0.52 -3.33 1.22 0.44 0 0.3 > 1423.072 > 335 > 2 5 10 $$$$