3561352 -OEChem-05211314003D 41 44 0 1 0 0 0 0 0999 V2000 -0.0565 0.7542 1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 -2.7211 -1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 -0.2566 -0.2049 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 -0.8382 0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 0.8957 -1.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 -1.0224 0.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7786 -2.2897 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 -0.2327 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -2.0023 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 0.0808 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -0.3120 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 0.2525 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 0.7994 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 -0.1731 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 1.0645 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -1.1741 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3093 1.3020 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9634 0.7140 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 1.5770 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 -0.6616 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 0.3346 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 1.0592 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 1.2618 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 1.5880 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -1.2841 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -2.5539 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -3.1376 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 0.1280 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 -0.7342 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 1.7717 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 -2.2520 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7146 1.8662 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 2.6513 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -1.3446 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2060 0.1614 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1052 1.4411 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3982 2.1657 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0378 0.5454 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8467 0.6946 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 1.9867 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 2.3358 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 14 21 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 3561352 > 0.6 > 1 3 27 18 25 22 15 6 17 26 16 28 13 11 8 9 23 5 24 7 20 4 10 12 2 21 19 14 > 32 1 -0.57 10 -0.15 11 0.12 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 28 0.15 29 0.15 3 0.05 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.24 5 -0.57 6 0.32 7 0.06 8 0.57 9 0.57 > 3.6 > 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 3 3 5 12 cation 5 3 5 10 12 13 rings 5 4 6 7 8 9 rings 6 10 13 14 17 21 22 rings 6 11 15 16 18 19 20 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0036578800000001 > 60.1479 > 40.704 > 10 15 17530965808687128792 10165383 225 18411983572534038201 10369192 42 18335987540308514268 106641 1 13695875856732713820 11796584 16 12823290195660629581 12236239 1 17203325577157704651 12293681 160 17632578262315640218 12403259 415 18114181882715969550 12516196 113 7925913677341926990 12596602 18 15213014960211839540 12730499 353 18410016502771110131 12788726 201 17632021857924117536 12892183 10 16226035653098051378 13402501 40 18260264135859710373 13533116 47 17846500284493780162 13583140 156 16516227613775477823 13631057 29 17986942128965569551 13947920 75 15841558457014281626 14251752 14 15338844140066789164 14341114 176 17458626683373561760 14848160 23 11312054352862864640 14849402 71 14996862025658422076 15183329 4 15339124515584574037 15188451 53 14707215456754552441 16760501 71 17458915954175305916 17870717 6 13470687062138692421 17980427 23 17603871155822522079 1813 80 16912856448976679143 20612939 158 18059012774385443823 20645477 56 18259980504861625246 21033648 29 18187911889721968056 21033650 10 16199612219729222546 21236236 1 18341047531923079031 21315764 119 15338850750264356308 21637258 2 11527951136526208956 22224240 67 18186804673856117867 23198884 109 16343986914082299489 23402539 116 17346320427430692096 23557571 272 17313954004854281991 23559900 14 12319441199972327827 2838139 119 18260817224900438772 2916195 48 17967248693619641553 29717793 49 16271934822520119312 3004659 81 13326854427007532916 335352 9 18343022186503384422 350125 39 18198622327610280995 392239 28 16081379552773219377 4325135 7 18411698829309040727 474 4 18273213088573565179 5104073 3 18263914596658863890 57527585 21 18119500203818276117 59682541 35 17603595157767812065 59755656 520 18273216417041604294 > 467.23 15.4 1.97 1.31 6.12 0.98 0.17 -10.09 0.05 1.26 0.54 -1.11 -0.21 0.48 > 1036.131 > 251.5 > 2 5 10 $$$$