84740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 13 8 18 9 19 10 21 11 22 12 23 12 13 9 10 14 11 15 12 16 13 17 20 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 8 1 10 9 14 2 1 9 2 8 11 15 1 1 10 3 8 12 16 1 1 11 4 13 9 17 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 0.6566 -1.1962 1.7787 -2.2384 2.9088 3.8641 -4.3508 0.4293 -0.9179 1.6386 -2.1029 2.928 -3.398 0.3641 -0.8662 1.532 -1.9708 0.7276 -0.5691 -3.4476 2.4785 -2.9285 3.7325 -0.6164 0.8097 1.7425 -1.5404 -1.3519 0.097 0.0812 -0.2434 0.5073 0.5617 -0.2992 -0.2191 0.4711 -1.1703 1.4558 0.8504 -0.4956 0.202 1.4955 1.4345 2.2814 -2.0487 -1.8739 -1.4645 1.3633 -0.3799 0.1128 0.9824 -0.485 0.2847 -0.1033 -0.0051 0.3988 -0.5566 0.2356 -0.3831 0.4788 -0.5543 1.4492 -1.6259 -1.985 1.6476 -0.92 0.0274 -0.3467 0.8768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00014B0400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.3583 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.987 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18201998837250003401 10219947 1 17704353273148466484 11062470 55 18408322181206348445 12932764 1 17386271173382252677 13581323 91 18040714770943255095 14144814 61 18410290276791818185 14325111 11 18338794623463849933 14993402 34 18343589546944957700 15775835 57 18113901563101291954 16945 1 18335966623675136493 18186145 218 18409722984895511869 18511873 20 18411693288157520627 190213 19 8142085376965800497 20201158 50 18060420205398678743 20645477 70 17895749600017984618 21293036 1 13695588845015403999 23402539 116 18342446024903474149 3248919 1 17846508040613535285 5084963 1 18342453755406717768 57812782 119 15195564598150070678 9939556 21 18335136539894007013 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 226.45 6.53 1.19 0.97 1.61 0.01 0 0.39 0.23 -0.26 0.07 -0.13 0.04 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 440.988 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 23 32 22 11 9 31 3 26 16 30 14 28 25 24 19 4 18 8 6 13 7 21 12 27 17 10 1 29 20 5 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.34 11 0.34 12 0.66 13 0.45 18 0.4 19 0.4 2 -0.68 20 0.06 21 0.4 22 0.4 23 0.5 3 -0.68 4 -0.68 5 -0.65 6 -0.57 7 -0.57 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 12 anion 13 4 4 0 0 0 0 0 1 41