54520886 -OEChem-04192402123D 45 47 0 1 0 0 0 0 0999 V2000 -0.3102 1.1894 2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.3405 1.5553 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 -1.4619 -0.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 0.8578 0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5284 1.6095 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 3.0433 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -0.3821 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 0.5683 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 3.7827 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 -1.1237 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -0.3801 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -1.5790 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -0.4577 2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 5.2009 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -1.4663 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -2.3310 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 0.5627 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -1.3203 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 -2.2070 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8486 -2.6374 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 0.5653 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 -1.3179 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -0.3750 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 1.5348 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 1.6284 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 1.1170 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 3.5804 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 3.0428 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 3.8169 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 3.2438 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 -1.4979 2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 0.1924 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 -0.1391 3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 5.7786 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 5.7117 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 5.1997 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 -1.1340 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -2.6988 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 1.2990 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -2.0579 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 -2.4397 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -3.2169 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 1.2988 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 -2.0494 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 -0.3731 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 54520886 > 0.8 > 4 9 10 2 6 12 7 11 5 1 3 8 > 28 1 -0.57 10 0.12 11 0.09 12 0.18 13 0.3 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.63 37 0.15 38 0.15 39 0.15 4 0.12 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 7 0.3 8 0.57 > 4.4 > 6 1 1 acceptor 1 14 hydrophobe 1 3 acceptor 6 10 12 15 16 19 20 rings 6 11 17 18 21 22 23 rings 7 2 3 4 7 8 10 12 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 033FEC3600000004 > 81.9375 > 30.457 > 10871710 139 18263944248712304300 11045515 52 18337948012474414375 11578080 2 18058431244387988120 11833330 49 18335967736045773308 12166972 35 17986103244326795975 12236239 1 18341899636228187166 12293681 4 18040447572896811649 12403814 3 18409740542452721440 12422481 6 17978260200009737449 12553582 1 18337392759424653782 12714826 92 18201147810918252902 12788726 201 18188759574568564673 13004483 165 18411129268619917295 13009979 54 17771921685838518211 13150687 139 17831288402919616532 133893 2 17692265435565210929 13590594 115 18335702784805126365 14181834 199 17627787848892960647 14713325 29 18336261228862743455 16945 1 17560534961596699763 1813 80 18269848664570653910 200 152 18114177566806788110 20600515 1 18057329589666080750 20691752 17 18266733765641232778 21285901 2 18131357384155749951 21304303 282 17242987134366601188 21339142 126 18411419496914245398 21452121 71 17559118902347250979 21524375 3 17682676216676432884 22112679 90 18127996271514165036 22907989 373 18341612573198298916 2306618 200 18272932683112101146 23419403 2 17272821398885901313 23559900 14 16629427803833714278 23598288 3 18189342273156230528 238 59 17114392437911986605 266924 78 17253451496092298913 38695281 34 17471558941624339068 4409770 3 18267854004570072029 57527306 92 16391640886081030332 59554788 62 18200333046905861599 59755656 520 17700140902453120216 7164475 11 18408878517427261406 9862522 239 18195821677803933121 > 457.5 7.45 4.43 1.97 10.71 7.86 1.3 -3.98 -1.17 -5.79 -2.78 -1.72 -0.23 -0.68 > 976.423 > 250.7 > 2 5 10 $$$$