73484 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 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 17 17 17 18 3 10 15 12 13 31 4 5 19 6 9 20 7 21 22 8 14 8 13 12 11 23 11 24 25 17 16 26 18 27 28 29 30 18 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 3 1 4 5 19 1 1 4 3 6 9 20 1 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 -2.4973 3.4865 -1.099 -0.7659 -0.0493 0.658 1.3328 1.5794 -1.8304 -3.4232 -3.0436 2.9187 2.5331 1.1846 -2.8774 3.4431 -4.094 2.5442 -1.018 -0.7815 -0.2106 -0.1521 -1.6207 -4.4167 -3.5084 2.8046 0.5523 -2.6949 -3.9406 -2.3376 4.4623 4.4915 -4.391 -3.7413 -4.9794 2.9143 1.2793 1.1718 0.9307 -0.4741 2.0367 -0.8914 1.5356 0.146 -1.4924 0.3089 -1.1398 -0.075 2.1556 -2.1901 2.6351 -1.365 -2.1545 -2.4174 0.8087 -0.3391 2.9452 2.2942 -2.5439 0.4628 0.4953 3.1985 -3.0511 2.8193 2.8128 3.3849 1.3436 -1.5508 -2.0531 -3.1805 -2.0117 -3.4403 -0.2702 0.3443 0.0598 -0.6194 -0.3312 -0.2762 -0.0778 -0.0656 -0.298 0.3507 0.1592 0.1942 0.1777 -0.2509 0.1276 0.2543 0.501 0.0203 1.1533 -1.7114 0.2597 -1.3923 -0.4686 -0.0893 1.4301 0.2612 -0.4475 1.1923 -0.0723 -0.4593 0.5432 0.4566 1.5499 0.3523 -0.1269 0.0403 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011F0C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.9138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 17763743591370930232 10608611 8 18411134701843399245 10616163 171 18411140255235944101 10967382 1 18194682793999710990 10980938 120 18411703231075389070 11471102 22 18335991964029837778 11578080 2 17273385423040017921 11680986 33 18340767022701385284 12251169 10 18340208475337407673 12382932 28 18341329985545015745 12553582 1 18195806495152531399 12633257 1 18192711146339144355 13140716 1 18339073783701075624 14178342 30 18337942429143861512 14223421 5 18410575097716831351 14790565 3 17688605170179258253 15196674 1 18410855473013070186 15219456 202 18410571768964150693 15375462 6 18338236067404397223 15442244 35 18339642213758459826 15536298 74 18343582945374404190 15927050 60 15315472538723239068 16945 1 18268140044980921484 17492 89 18410292514729119243 17804303 29 18194689167841980710 19591789 44 17038958801820846997 200 152 18129932486296005007 20510252 161 18272092759265906857 20559304 39 18337675329274724372 20645477 70 18412256264144789015 20905425 154 18341337746545612574 21267235 1 18411427193342938206 21501502 16 18409451366604903925 221490 88 18409737248556112202 23184049 29 18409732828944918439 2334 1 18411134753324783270 23366157 5 18113621166741361542 23388829 49 18267580406594978631 23463225 33 18409728469468535068 23558518 356 18260834791263580785 23559900 14 18410848837288604417 2748010 2 18411693266788023524 2871803 45 18336542819624469631 335352 9 18050848818965583380 34934 24 18120928417597694714 350125 39 18411142454280525980 5104073 3 18411417301980034690 5283173 99 18188473724006590861 7097593 13 17972025942804327114 7364860 26 18342458132110202718 74978 22 18338797784638927021 7832392 63 18267864986590405392 84936 31 16055761923629686814 8809292 202 18263085405265554010 9709674 26 18341331081136541071 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 360.47 6.57 3.06 0.69 2.15 0.28 0.01 -1.39 -1.18 0.31 -0.07 0.07 -0.04 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 800.879 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.81 10 0.41 11 -0.28 12 -0.15 13 -0.3 14 -0.15 15 0.27 16 -0.15 17 0.14 18 -0.15 2 0.03 23 0.15 26 0.15 27 0.15 3 0.27 31 0.27 32 0.15 36 0.15 4 0.28 5 0.18 6 -0.14 7 -0.18 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 cation 1 2 cation 1 2 donor 5 2 7 8 12 13 rings 6 1 3 4 9 10 11 rings 6 3 4 5 6 7 8 rings 6 6 8 12 14 16 18 rings 18 2 2 0 0 0 0 0 1 1