968 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 34 35 36 37 15 8 8 8 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 7 7 8 9 10 11 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 22 22 5 8 9 12 17 18 15 31 16 32 19 21 24 35 36 37 23 24 17 20 21 21 23 34 16 17 25 18 26 27 19 28 29 30 22 24 23 33 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 15 3 16 17 25 3 1 16 4 15 18 26 3 1 17 2 13 15 27 3 1 18 2 16 19 28 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 33 34 35 36 37 -5.4338 -0.428 0.5407 -2.0451 -3.9293 0.7532 3.0935 -5.4427 -5.4299 5.3486 3.2047 -6.5248 1.8216 3.0396 0.1171 -1.3855 0.5985 -1.5435 -2.8416 3.0535 1.792 4.2358 4.2787 3.1268 0.4576 -1.7736 0.7023 -1.4933 -2.8861 -2.8948 0.2398 -1.8127 5.1818 3.0335 3.1392 -6.2831 -6.2707 0.3473 0.3581 -2.4438 -0.9914 0.2725 2.2099 -1.9368 1.7202 -0.8001 2.217 -2.7536 0.2209 0.2097 2.2037 -1.1034 -1.0285 -0.5277 0.2859 0.3839 -0.4165 1.5809 0.1999 1.6257 -1.8337 -0.5278 -1.8773 -1.2999 1.1242 1.3434 -0.4067 -2.9613 -1.8071 -0.3007 3.1851 -2.8698 2.0202 -1.0201 0.3074 0.7407 -1.2284 -2.155 -0.2844 -0.4629 2.0716 1.1619 1.4471 -0.2571 -0.0616 -0.7154 0.1219 -0.3589 -1.0575 -0.9045 0.2651 -0.1614 0.6192 0.3452 -0.2475 0.2335 -0.1475 0.7281 -1.9261 -0.3284 1.0345 -0.8677 1.1455 1.3757 -0.4622 -2.6306 0.41 -0.6227 2.3714 1.5693 1.9019 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.1057 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17976255743331866258 11045977 3 18040439897458015691 12107183 9 17833552297725184713 12236239 1 18201719561064452465 12403259 118 18198615545730105985 12644460 14 18410015424871053346 12788726 201 17560812004140865816 13583140 156 18263652921291210417 13782708 43 16370996370021515242 13785724 45 17765158263087778462 14341114 176 18260836981892145569 14790565 3 18194969771062312092 16945 1 18261661645777773902 17349148 13 18130790023613520387 17844677 252 18041841701795495917 20157964 124 18407757024093385143 20645477 70 18335701611503373682 20739085 24 18337680715190340772 21033648 29 17022893537454954197 21267235 1 18337394842799991650 21421861 104 18260820463532126570 23557571 272 15140952920935078958 23559900 14 17313678074205876011 25147074 1 18271508892716311038 335352 9 18411983572929599468 34934 24 18340204193555862760 4073 2 17822300123554639265 4340502 62 17748827436191980506 465052 167 18336550421458380595 8272917 22 18408605846843421730 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.23 12.13 2.42 1.26 15.97 0.25 0 -4.15 2.62 -3.28 -0.14 0.63 0.65 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 880.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 113 153 137 44 122 89 8 147 98 108 53 88 111 80 68 14 41 116 21 72 144 139 145 121 46 76 118 105 131 7 81 100 143 130 55 22 56 114 115 112 27 146 57 125 77 63 65 85 104 2 110 140 9 103 150 51 95 141 36 84 82 86 45 136 129 102 13 35 152 151 99 73 120 30 127 25 23 91 124 62 5 101 34 126 26 40 12 138 148 75 132 52 16 67 17 11 28 117 78 83 43 18 123 54 15 119 37 149 29 74 87 92 42 59 38 93 58 133 47 70 106 19 79 32 142 71 135 96 128 60 50 39 90 107 31 66 4 49 69 94 97 109 134 10 24 3 64 61 33 48 6 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.51 10 -0.57 11 -0.57 12 -0.7 13 -0.47 14 -0.49 15 0.28 16 0.28 17 0.58 18 0.28 19 0.28 2 -0.56 20 0.12 21 0.69 22 -0.14 23 0.62 24 0.71 3 -0.68 31 0.4 32 0.4 33 0.15 34 0.37 35 0.5 36 0.5 37 0.5 4 -0.68 5 -0.55 6 -0.57 7 -0.65 8 -0.77 9 -0.77 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 17 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 11 24 anion 4 1 8 9 12 anion 5 2 15 16 17 18 rings 6 13 14 20 21 22 23 rings 24 4 0 4 0 0 0 0 1 3