42066889 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 8 8 7 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 7 22 8 23 9 25 10 26 12 30 11 13 24 8 9 14 10 15 11 16 12 17 18 19 20 21 27 28 29 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 1 1 7 1 9 8 14 2 1 8 2 10 7 15 2 1 9 3 11 7 16 2 1 10 4 12 8 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 24 25 26 27 28 29 30 -0.2491 1.1853 -1.3453 2.4531 3.8742 -3.87 -0.1581 1.1738 -1.4072 2.4161 -2.707 3.7338 -5.0998 -0.137 1.2292 -1.4278 2.3489 -2.7822 -2.6978 4.5785 3.7933 -0.8723 1.8634 -3.7925 -1.3335 3.2152 -5.2283 -5.1251 -5.9558 4.7255 1.6632 -0.6875 -1.5165 1.0902 -1.2092 -0.4722 0.4999 -0.2291 -0.3789 0.6613 0.3869 -0.0437 0.2355 0.8267 -1.1063 -0.7344 1.5535 1.2602 0.7356 0.6145 -0.3243 2.2771 -1.3801 -1.3015 -1.1978 1.6856 1.1179 0.5432 -0.4232 -1.6159 -0.7347 -1.5645 0.7103 1.368 0.4815 -0.0715 0.0857 -0.2136 -0.147 0.0085 0.1419 -0.3146 0.25 1.1331 0.4428 -1.1841 -0.6254 -0.5149 1.1823 -0.084 -1.3704 -0.3111 -1.6368 0.5166 1.629 1.4686 -0.3852 1.3005 0.073 0.2463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0281E3C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.0585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.915 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18343304794349063301 11062470 55 18131635595036065693 12032990 46 18187087256280093851 12119455 92 17774997968943198229 12251169 10 18060133250054176246 12616999 72 12757149061218202000 13690532 89 18259987076409579459 14115302 16 17240776102498098639 14251717 144 17417817222750560255 14993402 34 15430040937462435314 17834072 33 12468648248292867155 18175812 5 18201156654160788100 20201158 50 18202007615899457574 20279233 1 18273225200882519367 21119208 17 15647055966857711759 22485316 2 18334575767257013003 23402539 116 18341604915519049205 42 15 18187366510700839667 69090 78 18131629002425082727 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 233.21 8.09 1.2 0.95 5.65 0.04 0.06 -0.62 -1.05 -0.33 -0.08 -0.49 0.01 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 434.851 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 146 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 118 121 108 52 131 17 54 20 127 29 7 67 49 122 8 88 90 3 63 133 120 97 75 113 37 60 124 129 38 58 46 4 33 107 36 39 62 72 87 71 56 25 96 16 19 117 42 34 136 40 101 55 138 50 21 93 85 76 31 132 57 41 74 22 2 69 100 123 6 116 103 24 94 135 30 59 128 11 48 134 81 78 111 5 53 92 70 32 79 98 15 114 14 77 27 44 51 104 80 66 12 84 130 68 89 18 119 45 64 91 115 110 10 126 9 83 35 65 73 106 125 43 13 47 112 109 137 105 82 95 28 102 86 61 26 99 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.28 11 0.27 12 0.28 13 0.27 2 -0.68 22 0.4 23 0.4 24 0.36 25 0.4 26 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.9 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 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 5 donor 1 6 cation 1 6 donor 13 4 4 0 0 0 0 0 1 1