3245564 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 8 8 7 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 2 3 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 11 12 12 12 14 14 14 12 13 13 7 10 11 6 10 15 8 9 8 16 17 13 15 18 19 20 21 14 22 23 24 25 26 1 1 2 1 1 1 1 2 3 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 8 9 13 15 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 2.7447 1.3091 -3.4183 -1.1204 1.2832 -0.7287 -3.0367 -1.747 0.5666 -2.3959 -4.8029 3.7929 1.5507 5.0429 0.96 -3.8357 -1.4964 -2.7538 -5.0073 -5.0154 -5.4968 3.4885 3.9889 5.8662 5.3489 4.8571 0.185 1.6419 0.4217 1.1176 -3.0261 -0.2146 -0.9054 -1.2549 -0.5433 1.3489 0.8356 1.1575 0.5638 0.5839 -1.9115 -1.6272 -2.3086 2.3917 1.0641 1.7292 0.0526 2.0632 1.4043 1.3025 -0.3331 0.3152 -0.1988 0.8595 -0.1549 0.0716 0.1649 0.0659 -0.1877 -0.0809 0.1874 -0.0373 -0.3153 -0.1256 0.3354 -0.7583 0.1742 -0.3035 -0.1103 -0.0431 -1.3662 0.2816 0.0101 -0.6618 0.9238 -0.7193 -0.244 -1.8035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003185FC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.0451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10726558 24 18408326600928312030 10922049 32 18336833082141139122 11471102 20 18411975832691662885 12346645 44 18408321090258333458 12644460 14 18262805051354338491 13214271 11 18041000669905014151 13380535 21 18410577262628515331 13380535 76 18335137587665918043 14897335 6 18410007715388919519 14911166 2 18272652359012857732 14943859 89 18341896320238692776 15775835 57 18411138043222278589 16945 1 18341036476481352897 18186145 218 18130793407836837656 187816 3 18202008741866684816 200 152 16559034899821535605 20645476 183 17968945326446033470 20645477 70 18200312113372417791 21501502 16 18269271253741616027 21524375 3 18260829319459382346 23366157 5 17897169022569639586 23402539 116 18341889740623173732 23402655 69 18271236128555560829 23493267 7 17895191159737539179 23559900 14 18124587588074364634 25 1 18409727356919037570 2748010 2 17978782734030388609 3071541 37 18335702702498984718 3312278 4 18412545431491913315 366044 4 18336265725688279306 449060 62 18412544280377354801 4990 188 17917435336656054716 53812653 166 18341608230738059385 6138700 20 18266465313670579574 633830 44 18201150052907220292 7364860 26 18268989795634051302 81228 2 17402317669432633274 81539 233 18259981548528440526 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282.01 8.08 2.11 0.7 1.88 1.56 0 -3.74 2.07 0.52 -0.19 0.22 -0.09 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 579.515 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 9 5 7 3 6 13 11 12 4 8 15 2 16 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.43 10 0.44 11 0.37 12 0.28 13 0.71 15 0.49 16 0.15 17 0.15 18 0.06 2 -0.57 3 -0.52 4 -0.62 5 -0.56 6 0.17 7 -0.05 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 5 acceptor 3 3 4 10 cation 6 3 4 6 7 8 10 rings 15 0 0 0 1 1 0 0 1 1