44715304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 23 4 9 16 12 13 39 4 5 8 24 6 25 7 26 27 10 28 29 9 14 30 11 17 31 32 11 12 13 15 18 33 34 35 20 21 22 36 37 38 19 40 19 41 42 43 44 45 46 47 48 23 49 50 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 4 5 8 24 3 1 4 1 3 6 25 3 1 7 5 9 14 30 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 2.3799 -2.5179 2.0398 1.4085 2.7813 0.1183 3.8012 0.974 3.1266 -0.8315 -0.3447 -2.1878 -1.3923 4.4851 -3.2158 3.2765 1.2012 -1.1844 0.1381 -2.9533 -4.6965 -3.299 -3.1071 2.7551 1.0536 3.2936 2.0681 0.376 -0.3508 4.5792 2.4423 3.8788 3.7627 5.2378 4.99 3.9358 3.9021 2.7018 -3.4461 2.2074 -1.9978 0.3422 -3.7244 -1.9815 -2.9465 -5.4039 -5.0088 -4.796 -3.5448 -3.2 -2.8543 1.9107 -1.3734 -0.5842 0.7993 -0.4483 1.2155 0.6936 -1.6573 2.0029 0.0681 -1.2481 -0.0322 -2.141 0.8732 1.0046 1.8655 -3.0342 -3.5175 -3.9426 1.7758 0.4841 1.9802 3.3053 -0.8912 0.6659 -1.3885 -0.2688 1.5201 2.0732 0.428 2.3427 2.7994 1.1374 1.6671 -0.0495 2.7408 0.968 1.9073 -1.7522 -3.4103 -4.2283 -5.0083 2.5299 2.2822 1.0796 1.3114 -0.0775 -0.1825 1.5099 3.8526 3.872 -0.8807 0.1886 -0.4526 -0.8918 0.8837 -0.0848 0.824 -0.3624 0.3824 -0.0011 -0.1347 0.2022 -0.0191 2.1793 0.4112 -2.0358 -0.455 -0.1164 -0.336 1.7541 0.5541 -0.7938 -0.8153 -1.2274 -1.9263 1.1256 1.6996 0.9357 -0.578 0.0969 1.1699 0.3075 2.9591 2.1317 2.4843 -2.0439 -2.0626 -2.9679 0.313 -0.6207 -0.0262 -0.4146 1.9501 1.7452 2.6018 0.6902 -0.335 1.4191 -1.7467 -1.7475 0.0721 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02AA4D2800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.5187 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.95 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.37 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1003.888 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.6 Conformer RMSD 7 2010.01.29 0.6 Diverse Conformer ID List 6 2012.02.08 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 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 3 0 3 0 0 0 0 1 1