53896427 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 16 8 8 8 8 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 2 2 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 13 13 14 15 16 16 17 17 18 18 18 19 20 22 22 22 7 9 14 22 12 21 33 21 8 9 8 11 13 12 12 16 17 14 23 15 24 15 25 19 26 20 27 19 20 21 28 29 30 31 32 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 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 1.9965 6.2491 -0.7572 -5.4851 -6.6749 0.8399 2.9743 2.1772 0.6347 -1.9448 4.3477 -0.6423 2.7786 4.9178 4.1453 -2.0015 -3.0909 -4.35 -3.2039 -4.2934 -5.6034 6.9863 4.9008 2.1842 4.6003 -1.1294 -3.0659 -3.2045 -5.1747 6.9952 6.6342 8.0244 -6.3357 1.8861 -1.081 2.9911 -2.3603 -0.7891 -0.07 0.5362 -0.4142 1.1116 0.9773 0.3328 1.741 -1.6099 -0.859 -1.8191 -0.2661 1.5153 -0.4335 -0.9715 0.8099 -1.169 -0.0585 1.1141 -2.3666 -2.7425 -0.7 2.4794 -1.934 1.2456 0.8734 0.0891 -0.4006 -2.8484 0.6189 0.1242 -0.0679 0.7837 -0.3486 -0.6009 0.1777 -0.4675 -0.0675 0.0021 0.3876 -0.0466 -0.9172 -0.0673 -0.7114 0.6318 -0.5835 0.0901 0.6759 -0.5395 0.1354 0.7908 0.8949 -1.4216 -1.0608 1.1129 -1.0843 1.1798 -1.003 0.2151 1.8174 0.8572 0.8084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033664EB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.3956 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.803 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18341320172747466376 106641 1 17060050484357989610 10835480 77 18410847750778832684 11796584 16 18261670368133730523 12166972 35 17530687631849533180 12236239 1 16081090351181472024 12516196 113 18272088292473337136 12623949 98 17560252314679519638 12633257 1 15769770277890573085 13288520 33 18334857221418244189 13402501 40 18411702088382324066 13533116 47 18059575844951241145 13685833 64 18410014351239940595 13740256 8 18410294717956950061 13911882 115 18059862718928800182 14341114 328 14836404744086378487 14386348 63 18410857641971548161 14790565 3 17185878835665098724 14848160 23 18409164402886952726 14849402 71 16343126065656099848 15183329 4 10881394314844735348 15196674 1 18411139121396460325 15352361 1 18410577288324232143 15927050 60 17552635168874239100 17492 89 18124596375999425998 19141452 34 18272653498017935367 19489759 90 17749107773097244255 200 152 17917426501744900145 20028762 73 17989203784869570687 20261772 1 17917708007002640734 20281389 69 10952050044141840546 20374829 77 18334295353432578097 20403669 9 18410579482941997495 20645477 70 18409448119631006496 21049683 271 18339927117048559400 21054139 6 17749106682297163130 21267235 1 18410579491304799375 21365058 27 16056880248042173628 21623969 137 18131633374643780782 22224240 67 17060614516769900318 23198884 109 15068621587145958407 23402539 116 18260545593545489708 23522609 53 18122659173206861824 23559900 14 18408877430189092609 26918003 58 18342737386251406081 2838139 119 8718827557207224355 2871803 45 18260548913518156291 3004659 81 17967812764559546596 329604 57 18335426772472746476 335352 9 18335419063723810133 3421961 26 18342176725626596377 4073 2 18337957792078134432 4325135 7 18260270772406680404 465052 167 18343305889919080350 5104073 3 17986388889631894034 5283173 99 18187639146572143141 5718773 13 18338513148994229959 59682541 35 18272359898611954978 59682541 52 13407062657834787698 59755656 215 18261109656043620859 636775 8 18200042721241654006 9709674 26 18189902096568541915 9862886 166 18113339734108130290 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 428.14 15.71 2.23 0.85 1.06 0.56 0.01 -8.88 1.85 -0.87 -0.04 0.1 -0.11 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 932.624 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 17 10 5 19 18 4 14 7 3 6 11 13 2 9 15 8 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.08 10 0.09 11 -0.15 12 0.57 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 0.63 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 33 0.5 4 -0.65 5 -0.57 6 -0.57 7 0.04 8 0.23 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 21 anion 5 1 6 7 8 9 rings 6 10 16 17 18 19 20 rings 6 7 8 11 13 14 15 rings 22 0 0 0 0 0 0 0 1 1