57256200 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 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 9 11 12 10 24 12 25 13 26 14 8 14 23 9 12 16 10 17 11 18 13 19 20 21 22 15 27 28 29 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 12 9 16 2 1 9 1 8 10 17 1 1 10 3 9 11 18 1 1 11 2 10 13 19 1 1 12 2 8 4 20 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 0.1615 -1.4454 -1.7738 -0.1853 -4.1762 3.3086 2.1277 0.7994 0.2214 -1.1944 -2.0564 -0.142 -3.4421 3.2731 4.5238 0.8713 0.8553 -1.1435 -2.1897 0.24 -3.3709 -3.986 2.2154 -1.1998 -0.4124 -5.0519 4.4986 5.3976 4.6055 -0.9035 1.1429 -2.385 1.775 1.0243 -0.746 0.5045 0.2438 -1.0367 -1.2572 -0.012 1.4335 -0.161 -0.0157 0.3931 0.0874 -1.9067 -1.467 0.1719 2.3066 -0.2889 -1.0078 1.0456 -3.15 2.7187 0.9096 1.4616 0.1931 -0.1797 -1.6331 0.6016 -0.3931 -1.299 0.387 1.3961 -0.1735 0.3224 -0.2765 0.2495 0.0127 0.0846 0.634 0.4092 -0.3219 1.4074 -0.0746 1.3254 -1.0616 0.6262 1.7193 0.2046 -1.0291 -0.2176 -1.3539 0.7937 -0.5543 0.3044 -1.2496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0369A90800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.587 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.794 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18407764724632312217 11132069 177 18341890801163402634 12119455 92 17131830936961886060 12251169 10 18411419522715665216 12423570 1 10300214440869660735 12932764 1 18187634821945653472 13024252 1 16008744701823255308 13380535 76 18130792239542559335 13380536 53 18412553084696380068 14993402 34 18408884053128376669 15775835 57 18408886235230070192 15852999 172 17846510222430989935 16945 1 18343021090310582809 17804303 29 18272092737664118888 17846911 113 18130784534107239545 18175812 5 17917432068254383988 18511873 20 18334013921263011777 200 152 16515676746045017200 20510252 161 18201723890550106664 20511035 2 18125163994027864321 20645476 183 17823720721999249566 207724 885 18187081805892742185 21501502 16 18122912194324812525 23402539 116 18272927220230263749 23419403 2 16763320977870800757 23463225 33 18334295370475206346 23552423 10 17829329429564906629 23559900 14 18131081411501331566 265663 24 14620795976861556116 2748010 2 18051424971975455021 3250762 1 17543912300168718245 53655031 270 18335137557521675019 75552 356 18340770432931947963 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 267.09 6.49 1.65 1.01 3.16 0.29 0.16 -0.62 -1.46 -0.94 0.31 0.28 0.05 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 535.778 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 10 15 14 13 4 12 5 2 6 7 11 3 9 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.34 10 0.28 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.56 23 0.37 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 2 8 9 10 11 12 rings 15 5 5 0 0 0 0 0 1 2