9577105 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 8 7 7 7 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 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 14 15 15 16 17 17 17 18 18 18 14 4 5 24 6 18 30 8 10 11 12 13 9 14 17 9 15 19 12 20 13 21 22 23 16 16 25 26 27 28 29 31 32 33 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 4 -1 2 8 15 9 2 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 5.6557 -0.2744 -5.7324 0.599 -1.602 -4.361 4.1477 1.808 2.8853 -2.4727 -2.1779 -3.8298 -3.5352 4.5099 2.1811 3.4352 5.2448 -6.4812 2.6046 -2.078 -1.5636 -4.4625 -3.9172 0.0026 1.4551 3.7009 5.679 6.0371 4.885 -6.2511 -6.3579 -7.547 -6.1944 -0.8331 -0.4896 0.0085 0.5462 -0.368 -0.1162 0.9012 0.2011 1.2149 -1.4877 0.8838 -1.3637 1.0076 -0.507 -1.1951 -1.5198 1.9187 1.1985 2.2376 -2.4705 1.7814 -2.2473 1.9908 -1.362 -1.998 -2.5431 1.9581 1.6664 2.9235 -0.8597 1.5305 1.0059 2.0104 -0.6428 0.6488 -0.5494 0.6444 0.3591 -0.2452 -0.0342 0.3344 0.2824 0.3789 0.0227 0.0814 -0.2746 -0.3489 0.0187 -0.2981 -0.0901 -0.2874 0.5147 0.6304 -0.0124 0.1075 -0.5339 1.0859 0.0011 -0.5401 -1.0945 0.6224 0.1556 -0.636 0.7487 -0.4481 -0.9631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092229100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.2491 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18260265270041753993 10366900 7 15267347335571761991 10595046 47 18342737420906329157 10835480 77 18340763840183996688 11287383 113 18335140924876307162 11471102 20 18341897411566464000 11719270 70 18272084986250975990 12107183 9 17620760487621923251 12236239 1 16845575309458214915 12730499 353 18260835890358821746 12916748 109 17748827406137862353 13668630 136 16989128651345131590 14528608 73 18412545444255450492 14848160 23 11239995651350972433 15183329 4 18343019948339989961 15196674 1 18411138069050383978 15242439 84 18410293609760351307 15475509 35 13038638284921052492 15961568 22 17677052472941963060 17834072 33 18272087218615273766 17834072 8 18410576167089926158 18222031 100 14620797115112298984 200 152 17704353273159048555 20281389 69 17821722815483712637 20645477 56 18259701216434796345 20645477 70 18201723925342179582 221357 26 18341610386775101756 2215653 11 18273209790402516445 22289505 5 18412542111403455324 23402539 116 18187921828296883375 23402655 69 18413670231517895334 23557571 272 18187929438952740556 23559900 14 18341888640589514409 2871803 45 18410857642493859146 29717793 49 17703796894705998300 300161 21 18410287034202240505 3004659 81 18410293584518055202 3545911 37 18334576841156956133 4073 2 18041284365290516914 4214541 1 18411702067112845665 5104073 3 18408886247703600610 542803 24 15574713603465987547 59755656 520 16443345377606352963 633830 44 17895190069021736170 77779 3 18411139142834211114 9709674 26 18336833107689689330 9971528 1 17822012021485731596 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 349.62 14.9 1.68 0.72 5.69 0.04 -0.01 3.5 3.13 -0.82 0.03 -0.02 -0.02 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 738.422 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.54 15 -0.14 16 -0.14 17 0.14 18 0.37 19 0.15 2 -0.46 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.15 26 0.15 3 -0.87 30 0.4 4 -0.49 5 0.1 6 0.1 7 -0.12 8 0.42 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 5 6 10 11 12 13 rings 6 7 8 9 14 15 16 rings 18 0 0 0 1 1 0 0 1 5