651936 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 16 8 8 8 8 8 7 7 7 6 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 1 4 4 5 5 6 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 14 15 15 17 18 19 19 19 20 21 22 22 23 23 24 2 3 7 10 16 20 21 24 20 8 11 16 11 33 34 12 13 15 17 25 18 26 17 18 19 16 27 28 29 30 31 32 21 22 23 35 24 36 37 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 -2.6542 -2.8823 -3.1487 2.0141 5.4476 3.4943 -0.9307 -0.243 -0.7891 -3.1163 -0.2351 -3.3929 -3.2108 -3.8584 1.0736 1.0084 -3.7639 -3.5818 -4.2546 3.2497 4.2173 4.0731 5.3413 6.1423 -3.3196 -2.9951 1.9309 -3.9771 -3.6523 -3.791 -3.9323 -5.3421 -1.789 -0.2213 3.1896 5.6349 7.1738 -1.5959 -2.202 -2.1845 -0.0551 0.4732 -1.4651 -1.6036 -0.4787 -3.9777 0.0874 -2.7476 0.7523 0.7671 2.7765 -2.3432 -0.937 2.0967 2.1116 4.2142 -0.3962 0.6901 1.8979 2.5133 1.6063 0.245 0.2698 -2.9955 2.6038 2.6303 4.7391 4.7267 4.3029 -4.1339 -4.8187 2.314 3.4951 1.6147 0.0278 1.3274 -1.2028 -0.3281 0.4966 0.7401 -0.1036 -0.1603 -0.1003 0.0521 -0.1492 -1.1426 1.2664 0.0915 -0.2488 -0.251 -1.1228 1.2861 0.113 0.1896 0.0132 -0.5673 -0.4405 0.2133 -2.1004 2.2078 -0.3315 -2.0602 2.2386 0.9552 -0.7999 0.1997 -0.0249 -0.1376 -1.0298 -0.7829 0.5343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009F2A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.3114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17546727513603317566 10615611 76 17532391909475365972 10670039 82 18263940989201353076 10937287 8 18340206276398574151 11135609 187 18337942391175549189 12107183 9 18191012427435676018 12390115 104 18339935869494582620 12422481 6 17604143745144867396 12596602 18 17313380205354496464 12788726 201 18195228126246087367 12978246 48 18334864969070436492 13103583 49 11458710443765211877 13140716 1 18263648363825156475 13583140 156 16950557783432374760 13911852 28 8789441514623248961 13965767 371 17896603886113367836 13994607 96 18130790070621011077 14142880 1 18334574642634795983 14251764 38 18411139160214956356 14251764 75 17912654501612917833 14347329 18 18412258441851502816 14508225 48 17551500476752844559 14739800 52 18126262355269154680 14767858 380 18270942623612487245 14790565 3 18409731764151725140 14848178 96 18269834220574538008 14950920 106 14635164424862806516 15021287 119 17385719232206049636 17780758 139 12324235053362656468 17834072 32 18337954493464324548 17844677 252 18337116782311575982 20715895 44 18194678155599081552 21033650 10 18118708701753895094 21279426 13 18272380724671067566 21388113 180 17973156240947922773 21401589 2 18335427829182485745 22950370 63 9078823117348839560 22956985 138 16095739500886283779 235170 7 15051728673122240664 23559900 14 18059580118887182462 27216 239 18334021571058773473 283562 15 18337386145454963023 3117164 225 18188482472539065882 350125 39 18340208600208093929 46194498 28 13253353156785395033 474 4 18196085543604328675 5104073 3 18187076265923033746 57724786 102 18054234228326643249 6034566 193 18271816657778892105 6327066 14 18336541625745257733 633830 44 18271524174325663670 636775 72 17978791543969740160 7064713 232 18335139795653934188 7288768 16 18114751434545730417 7808743 9 18411980260571155033 9981440 41 18409166584894064963 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 453.47 12.4 4.58 1.02 15.85 0.02 0.06 13.19 0.54 -3.96 -0.15 -0.99 0.13 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 981.951 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 42 82 134 15 92 45 79 153 104 130 89 137 66 61 106 90 53 105 150 20 38 141 124 44 6 122 35 110 13 95 4 125 63 132 27 74 36 32 41 152 50 133 12 119 155 19 135 129 57 81 148 17 5 21 46 107 139 145 29 3 37 143 9 96 126 40 71 54 118 142 22 8 131 59 154 26 149 117 102 138 97 83 31 115 140 72 88 14 136 84 28 24 144 156 30 70 39 18 7 120 151 16 64 25 112 85 108 123 67 121 127 49 43 111 56 60 48 58 10 78 91 99 80 23 75 114 113 2 55 94 98 116 69 11 147 68 93 34 33 77 76 128 146 65 73 62 51 47 100 109 103 101 87 86 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 1.29 10 -0.01 11 -0.07 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 0.35 17 -0.15 18 -0.15 19 0.14 2 -0.65 20 0.81 21 0.05 22 -0.15 23 -0.15 24 -0.01 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.21 5 -0.28 6 -0.57 7 0.58 8 -0.71 9 -0.88 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 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 5 5 21 22 23 24 rings 5 7 8 11 15 16 rings 6 10 12 13 14 17 18 rings 24 0 0 0 0 0 0 0 1 3