2801235 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 17 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 6 -1 9 1 1 2 2 2 2 5 5 6 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 21 21 21 20 3 4 10 11 16 21 9 9 10 16 12 12 13 14 15 18 22 19 23 17 24 17 25 20 26 20 27 28 29 30 1 2 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 1 2 1 1 1 2 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 5.785 -0.2412 -0.4727 -0.5516 -0.3685 -4.6106 -2.7516 -0.459 -3.3573 -1.2347 1.4405 -2.6026 2.1115 2.1132 -3.2521 -1.1253 -2.5065 3.455 3.4567 4.1276 1.0442 1.605 1.6097 -4.3358 -2.9974 3.9646 3.9676 1.5016 1.377 1.3781 -0.2345 1.448 2.1405 2.1129 -3.432 1.1382 2.3056 -1.1134 1.2064 -0.0202 0.9785 0.0045 0.7918 0.7904 -1.2251 -2.2897 -2.3988 0.4169 0.4154 0.2286 -3.264 0.9264 0.9212 -1.3073 -3.3659 0.2731 0.27 -4.2578 -2.7404 -2.738 -0.0049 0.0003 1.2601 -1.2587 0.0033 0.0022 0 0.0005 0.0009 0 -0.0011 0.0009 -1.2096 1.2062 0.0024 0.0017 0.0028 -1.2108 1.2051 -0.0035 0.0022 -2.1612 2.1598 0.0033 0.0041 -2.1601 2.1535 0.0032 -0.9004 0.9029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002ABE5300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.2612 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.647 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17489874838827917680 10616163 171 18408323302383132594 10967382 1 18266741285981274275 11045977 3 18059570330782938744 11458722 379 18411702080050676918 11578080 2 16808408367781549959 12236239 1 17748828518676927204 12500047 106 18412822499716036106 12553582 1 17545606011789828614 12592029 89 18335711503029269579 13140716 1 18268717284855325065 13544592 145 18272661099798455814 13583140 156 14189309191577432459 14115302 16 18410017654254712812 15042514 8 18264212572715471075 16752209 62 18337666528918669163 16945 1 18410855499231383785 17093844 170 18339366266995665510 17804303 29 18340769355090393985 20028762 73 17985833872568419207 20510252 161 18271529817918017073 20600515 1 18341338859338567316 20905425 154 18342179912418418639 21634736 98 17898292959765748020 23184049 29 17834673077593075331 2334 1 17257652751592254667 23402539 116 18342171181060687476 23419403 2 17252921131923949387 23557571 272 18199192970018914920 23559900 14 18272089418535594320 23598291 2 17676773183749450108 266924 87 18049713023702699141 2748010 2 18337964389601893503 3084891 72 18342741797156191955 350125 39 17905895773038664549 43471831 8 18408882902088022251 465052 167 17679603374224965163 5265222 85 18339653347453297798 5385378 56 18268157448879371715 559249 180 18333728001412225458 59755656 215 18410851080111346455 602551 16 18411414042891121024 7364860 26 18125720080586896215 77492 1 17676202507102383428 8809292 202 18271527584782825744 90525 40 18260830427175985175 9709674 26 18055347196044596936 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 398.58 8.09 3.16 1.01 6.26 2.52 0 -0.83 0.01 -2.41 -0.01 0.79 -0.4 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 838.671 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.18 10 0.3 11 -0.01 12 0.13 13 -0.15 14 -0.15 15 -0.15 16 0.39 17 -0.15 18 -0.15 19 -0.15 2 1.32 20 0.18 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.65 4 -0.65 5 -0.36 6 -0.52 7 -0.52 8 -0.62 9 0.91 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 2012.05.21 7 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 6 11 13 14 18 19 20 rings 6 8 10 12 15 16 17 rings 21 0 0 0 0 0 0 0 1 1