44715304 -OEChem-05072415423D 51 54 0 1 0 0 0 0 0999 V2000 2.3799 1.9107 -0.8807 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5179 -1.3734 0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -0.5842 -0.4526 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4085 0.7993 -0.8918 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7813 -0.4483 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 1.2155 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 0.6936 0.8240 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9740 -1.6573 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 2.0029 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 0.0681 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 -1.2481 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -0.0322 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -2.1410 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 0.8732 2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 1.0046 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 1.8655 -2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -3.0342 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -3.5175 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -3.9426 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 1.7758 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 0.4841 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 1.9802 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 3.3053 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -0.8912 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 0.6659 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -1.3885 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -0.2688 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 1.5201 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 2.0732 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 0.4280 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 2.3427 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 2.7994 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 1.1374 2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 1.6671 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -0.0495 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 2.7408 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.9680 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 1.9073 -2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -1.7522 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 -3.4103 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -4.2283 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 -5.0083 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 2.5299 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 2.2822 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 1.0796 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4039 1.3114 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0088 -0.0775 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 -0.1825 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 1.5099 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 3.8526 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 3.8720 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 18 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 44715304 > 0.6 > 1 25 31 27 49 21 13 18 43 11 47 12 53 16 20 41 51 37 40 15 44 46 35 32 30 17 42 48 45 28 34 39 10 26 24 3 22 19 38 6 8 14 4 33 2 50 23 7 36 9 52 5 29 > 24 1 -0.81 10 -0.18 12 -0.33 13 -0.15 15 0.32 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 0.03 22 -0.29 23 -0.3 3 0.14 39 0.27 4 0.27 40 0.15 41 0.15 42 0.15 49 0.15 50 0.15 51 0.15 6 0.18 8 -0.14 9 0.27 > 3 > 9 1 1 cation 1 2 cation 1 2 donor 1 23 hydrophobe 3 15 20 21 hydrophobe 5 2 10 11 12 13 rings 6 1 3 4 5 7 9 rings 6 3 4 6 8 10 11 rings 6 8 11 13 17 18 19 rings > 23 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 02AA4D2800000001 > 58.5187 > 45.95 > 10165383 225 18124066548200509225 10411042 1 17114104362008852983 10871710 139 17468497244080221580 10967382 1 18194408792472090095 11370993 70 18340194215866890361 11578080 2 16184902691153410993 11582403 64 17416657242563378540 11725454 13 17203028790575150112 121448 382 18128231541385640965 12160290 23 18127136491981296775 12173636 292 18411136969823450317 12403260 363 18262511499335642957 12422481 6 17974824226320468298 12553582 1 17546172256046651406 12788726 201 17831868223642037866 12839892 36 18409726296584686603 13004483 165 17763446718588362114 13009979 54 17683231827031430938 13134695 92 17402887826483543727 13140716 1 18340210678508424915 138480 1 17690564087281907559 13878862 14 17761217614284430041 13965767 371 18263071124705127384 14022347 108 17399825059503566982 14178342 30 18264756822455216770 14787075 74 17916853721096440281 14790565 3 18265627485477450244 14955137 171 17049960021637791251 15420108 30 18052510228391101802 15842332 3 17752481225395855372 16110190 28 18263902407926936226 16752209 62 18196658620906362070 16945 1 18193567670397981151 17349148 13 18339063948030873309 1813 80 17386270053371832010 18186145 218 18199760141371053485 19591789 44 18338253595039539799 20510252 161 18056208113485751795 20642791 105 18193537068914414995 20715895 44 18044081372912064709 20739085 24 18119251653944018474 21033648 29 18269535196662617576 21524375 3 18409733971369224515 21731228 192 18411415115989678770 22149856 69 18268168508968980401 22182313 1 17971477300046085237 22749437 52 18339358557170952121 22907989 373 18046344403447459917 2334 1 18339089279705936495 23419403 2 16255550715379342458 23557571 272 17843691199281745112 23558518 356 18336542836910483458 23559900 14 18120094970661883261 23598291 2 17822569538210493204 238918 7 17538813933523497684 25147074 1 17897722300520006188 2748010 2 18338814316079267503 2838139 119 15912745281457673656 3091708 16 9193532957777539307 350125 39 18339094721556276367 352729 6 18266465488940974487 4340502 62 18343304764996286395 474 4 18339369552487202833 58807428 26 18410284801014848050 633830 44 17631738157948735473 7097593 13 18188190079744744282 7364860 26 18125724487080910583 7808743 9 18194127541150534228 81228 2 17836098036151963675 84936 182 17986950739377459169 90316 7 17834391602611297986 9862522 239 18262219063149017605 9981440 41 18339912749838648651 > 463.37 7.32 4.2 1.39 0.49 3.51 0.23 -6.29 2.27 0.98 -1.06 -1.2 -1.02 0.09 > 1003.888 > 254.6 > 2 5 10 $$$$