4417830 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 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 6 7 6 8 11 15 15 16 32 9 10 8 11 17 15 18 12 19 20 13 21 22 16 23 14 24 25 14 26 27 28 29 30 31 1 1 1 1 1 1 2 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 7 1 8 11 17 3 1 8 2 7 15 18 3 1 11 3 7 16 23 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 0.4124 0.4843 -2.244 -1.5782 -4.3242 1.271 -0.7923 -0.8492 2.2889 1.9751 -2.0056 3.2687 2.9565 3.9618 -1.578 -3.2472 -0.7204 -1.4101 1.7704 2.8419 2.5034 1.2329 -1.8094 2.7361 4.0199 3.4897 2.4056 4.6152 4.6039 -3.5381 -3.0941 -4.4477 0.7585 -1.0259 -0.5231 -2.6011 1.3775 -0.1809 0.7761 -0.5997 0.5746 -1.0435 0.8431 1.386 -0.2348 0.5151 -1.3858 1.364 1.5863 -0.6545 1.2507 -0.1368 -1.8698 -1.506 1.4125 2.2038 1.8479 -0.9044 0.4811 -0.2071 1.1383 0.7291 2.3843 0.4676 0.2894 -1.2305 0.8138 0.101 0.633 -0.3775 -0.4809 -1.0725 -1.2401 0.6734 0.4193 -0.3946 1.5196 0.6498 -0.0148 -0.2883 -1.2128 -2.0099 -1.931 -1.867 0.1809 1.3357 1.3345 0.1058 -1.0452 2.2039 2.1418 0.1449 1.2822 -1.1316 -0.6519 0.9531 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0043692600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.5405 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.249 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 11314314944432374273 11543360 7 14692276336191168069 122479 349 18273494567845243073 12251169 10 18187362112633261900 12382932 28 18409166614689465904 12423570 1 11381629215385782534 124424 183 17275102817405800714 12500047 106 18412256242484881194 12892183 10 17240770536516181193 12932764 1 17385998473340193598 13380535 76 18343301448759391975 13538477 17 18335138713105280132 13581323 91 17676490518929582933 13583140 156 17313106371531234929 13764800 53 17988649617938691257 14250199 8 12966838091803165018 14787075 74 16819681007765886238 15775835 57 18408323306730717440 15852999 172 18201721713006637311 15906896 17 18342731966351098407 16945 1 18339368555611684999 17846911 113 18272929393162273953 18186145 218 18127980706758718093 19422 9 18261953067772271390 20281407 28 7997962471161014845 20361792 2 11025810807291854601 20525323 117 18339356478232369918 20653085 51 14548747183332937155 20715346 28 17489315234268677310 21501502 16 18188768469561943884 21524375 3 18130504115845477253 22445834 79 17968086534649778122 23402539 116 18340194293967469303 23402655 69 12967141496582137170 23493267 7 18342187678014162356 23559900 14 18200882781687843174 23622692 88 18041835117372968398 2748010 2 18058752258885989895 276578 36 18341052908614835714 3071541 236 18410854382518911267 31174 14 13984958366932493420 369184 2 17676761041602395868 633830 44 18058171609889377573 69090 78 18261105258260145673 7097593 13 18114450185449905194 7364860 26 18199470957186743398 77492 1 18040995202279758254 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.93 6.28 1.73 1.17 0.18 0.68 -0.04 -2.8 1.85 1.05 -0.03 -0.53 0.06 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 640.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 12 15 5 10 17 4 9 11 8 13 1 16 6 7 3 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.56 11 0.28 15 0.66 16 0.28 2 -0.56 3 -0.43 32 0.4 4 -0.57 5 -0.68 6 0.56 7 0.28 8 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 5 1 2 6 7 8 rings 5 3 7 8 11 15 rings 6 6 9 10 12 13 14 rings 16 3 0 3 0 0 0 0 1 2