2803014 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 18 20 29 19 20 30 7 8 12 9 10 13 14 11 21 15 22 18 19 16 23 15 24 17 25 26 17 27 28 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 2.7876 0.4856 4.9606 3.8583 2.7235 -1.8736 -0.9106 -3.105 0.3859 -1.1581 1.5206 -1.641 -3.3372 -4.0681 -2.3693 -2.6091 -3.8203 2.753 1.496 3.9212 0.3717 -0.4178 -0.7119 -4.2766 -5.0219 -2.5617 -2.4174 -4.5735 4.724 2.7523 -0.2143 0.541 -0.5435 -0.3726 -0.0002 -0.1917 0.7734 0.2251 0.4317 2.1301 0.1896 -1.5615 1.5949 -0.74 2.54 -2.5067 -2.0967 -0.1451 0.2673 -0.3209 0.3815 2.8838 -1.9291 1.9382 -0.4425 3.5963 -3.5631 -2.833 -0.6055 0.0416 -2.5346 1.5754 1.5121 -0.5018 1.5243 -0.3105 -0.6475 0.2485 -1.2294 -0.4368 -0.5494 -0.5155 0.4538 0.5854 0.1128 -0.175 0.3743 -1.3097 0.9345 0.889 -2.3163 -0.6961 -0.9439 0.8823 1.0162 0.2767 -0.3393 0.6392 -0.9808 2.5394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AC54600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.5192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.737 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17416119723755317480 1100329 8 14239638610277915627 11046707 91 18187077373481334923 11370993 144 17131568153851853963 12236239 1 17603869992149770853 12553582 1 18265345073907978399 12633257 1 17632300145998125555 12788726 201 18261692444645531105 13140716 1 18267588086407921449 13538477 17 18187083936238972581 13583140 156 18127664116392860280 13911987 19 14926229441091463526 14178342 30 18337108960585474702 14420673 8 17905324031799606106 15219456 202 17418093187331715564 15375358 24 17346310471427383496 15375462 189 17894921779610240513 15653759 3 18060701692917282849 16752209 62 18261101977190000831 16945 1 18411142411673679629 17349148 13 16588296199083213448 17780758 139 18191002553126183210 17804303 29 18343308101985441219 1813 80 16878788171937824318 18219364 16 16630237069523120988 19049666 15 17630618824877602671 19422 9 17749115486515558087 200 152 16443342065827649896 20600515 1 18413109437823465629 20645477 70 15068624907139756426 21639500 275 15864365687139526660 21650355 55 18410851075483907105 22112679 90 17967819335828010733 22646028 28 17821726152092909930 23175994 123 16844748429548803460 232386 152 18261670475676763455 23366157 5 17827648272545607805 23402539 116 16443614698189216042 23557571 272 18201447960681986972 23559900 14 18128832854129433766 23598288 3 17531810125958378541 2838139 119 14834460679222622403 465052 167 17897461690779789211 474 4 17170414058849719228 602551 16 18412265042925871530 6049 1 17775297048880325588 633830 44 13326586150101696620 77492 1 17676215658007388013 7970288 3 18116996787477393963 90316 7 18333734589665483661 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.02 8.08 2.14 1.5 5.21 0.16 -0.28 -2.71 2.16 -3.27 -0.02 1.94 -0.05 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 856.879 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.57 10 -0.15 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.62 19 0.62 2 -0.57 20 0.69 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.37 4 -0.49 5 -0.49 7 0.03 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 11 anion 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 11 18 19 20 rings 6 6 7 8 10 13 15 rings 6 6 8 12 14 16 17 rings 20 0 0 0 0 0 0 0 1 5