53383133 -OEChem-04262415583D 60 63 0 1 0 0 0 0 0999 V2000 -1.5563 -0.8120 1.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 1.0404 0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 5.2802 -1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 -0.8572 -0.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 -0.9997 0.4188 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -1.8747 -0.2973 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 -0.3340 -0.5784 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3748 -1.3684 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -0.7503 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 1.1644 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -2.1784 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7558 -1.5665 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 -0.2522 2.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -2.6722 2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -0.0687 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 -2.6586 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -0.6646 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 1.7346 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 1.9772 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -3.0158 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -3.9637 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 0.1480 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 3.1178 -2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 3.3603 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 -4.3131 -1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 3.9307 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -4.7883 -1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 1.3475 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 -0.2859 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 2.1132 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 0.4795 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6998 1.6791 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 6.0514 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -0.7262 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 -0.9012 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 -0.6491 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 -2.3537 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5042 -1.8480 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 -0.4706 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 -0.1157 3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 0.7087 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 -2.5643 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 -3.4593 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 -3.0347 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 1.1139 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 1.5940 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -2.7162 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 -4.3435 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 3.5561 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 3.9331 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -4.9531 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 -5.7972 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.6951 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -1.2170 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 3.0467 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 0.1421 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 2.2751 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 5.8100 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 5.9597 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 7.1020 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 33 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 35 1 0 0 0 0 6 16 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 48 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 53383133 > 1 > 1 9 2 11 12 10 13 14 5 8 6 15 7 4 3 > 44 1 -0.57 10 -0.14 11 0.12 15 0.63 16 0.18 17 0.36 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.28 35 0.37 4 -0.48 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.63 7 0.5 8 0.3 9 0.57 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 4 8 12 13 14 hydrophobe 6 10 18 19 23 24 26 rings 6 11 16 20 21 25 27 rings 6 22 28 29 30 31 32 rings 6 4 6 11 15 16 17 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FDD00000001 > 124.7042 > 50.777 > 10165383 225 18059863917161118898 10305334 12 17260199207574700052 1100329 8 17545619201645093973 11297750 10 17978249170386423831 11445158 3 17902232548735938375 11513181 2 17131284561552129071 11578080 2 17981068330746865408 12202916 173 18261664974584007995 12422481 6 18408890628591379922 12788726 201 17967827058295324872 13140716 1 18050842522886509514 13149001 5 17474677148047239023 14028597 1 15890261711019341122 140371 6 18335152968656013477 14840074 17 18264775543842665124 14955137 171 17975153224350523230 15351339 4 15669293202861092417 15420108 30 17908157816396927549 15439362 3 17549529722804170688 15775530 1 18121786027845226023 16090146 7 15088042664654526789 17980427 23 18194413401478459675 18365409 1 17558550464243894487 18393751 57 18270677713676167330 1979834 28 18268452242217916539 20465049 17 8718555969867682435 20642791 13 18335421236660750593 20739085 24 18266189511532614269 21703447 108 18193274101031573451 21756936 100 16630522977428645850 21796203 349 17756453773206356505 22182313 1 18270116799869442886 229495 10 18059288743551587231 23558518 356 18046897183045132285 25019877 29 17416415465774219758 255183 313 18128811022705614266 3380486 145 17830709295199305780 376196 1 17690528937427955636 469060 322 18197762483409868639 5171179 24 18053671265647036575 552612 73 18052277114830202284 59755656 520 17560804372732878050 6004065 56 18264486372907396611 613672 6 18261405468216992115 621550 34 18341620286785469331 7399639 24 18413108333736775866 9777508 108 17902520289874864793 9981440 41 17910357681645229608 > 646.57 9.38 7.18 2.19 5.48 5.14 0.52 0.79 9.31 -3.67 -5.72 -0.71 -0.73 3.07 > 1412.315 > 348.7 > 2 5 10 $$$$