52579508 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 38 39 40 41 42 16 8 8 8 8 7 6 6 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 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 15 16 17 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 23 12 13 14 17 14 16 18 15 13 15 30 8 9 10 24 9 25 26 27 28 11 12 13 14 29 16 19 22 31 32 20 21 21 33 23 34 35 36 37 38 39 40 41 42 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 38 39 40 41 42 -1.5987 -0.7008 -2.5401 2.9399 1.1742 0.3309 -4.655 -4.9967 -5.728 -3.3243 -2.0499 -3.2241 -1.0241 -1.8206 1.3464 2.7444 -0.3667 4.2825 3.9474 4.7339 4.9462 0.8899 4.6933 -4.9782 -4.3234 -5.5338 -6.756 -5.5317 -4.0237 0.6434 -0.1979 -1.1931 4.092 5.7605 4.116 6.0159 1.1759 1.7163 0.7425 3.6736 5.0465 5.33 2.6195 -1.7063 -2.1218 -0.0277 3.0316 0.8358 -0.0028 -1.0834 0.2263 0.7351 0.0998 2.1047 1.0082 -1.3208 1.8181 1.3152 -3.0983 -0.2288 1.9738 -1.6262 0.9711 -3.3104 -2.2127 -0.1518 -1.2967 -1.949 0.2396 0.8817 2.8325 -0.1317 -3.4223 -3.6734 3.0423 -1.6983 -2.244 1.1087 -4.3657 -2.7244 -2.9699 -2.2007 -3.2484 -1.637 0.0386 -0.3494 0.9708 -0.0687 -0.1335 0.0263 0.4582 -0.5253 -0.5653 0.3052 0.2575 0.197 0.1142 0.3451 -0.0904 -0.1383 -0.3382 -0.1324 -0.2458 -0.073 -0.2422 -1.1554 1.3449 1.4831 -1.3467 -0.1563 -0.2233 -1.4052 0.204 0.0651 0.6945 -0.7698 -0.3182 -0.4518 -0.7342 -0.3105 -1.1682 -0.7423 -2.1855 1.7444 1.3357 2.025 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03224CB400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.9136 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18338242664843422478 10693767 8 18057584651390726983 10759866 29 18188222000004744644 107951 10 17676487297873312947 12107183 9 17976823077929757144 12403260 363 18412262831144418525 12592029 89 18341056228767298747 12788726 201 18059586779753685344 12838862 33 18339061775415854764 12839892 36 18271517598636027743 13140716 1 18267317606447339849 13402501 40 18411703166518868134 13533116 47 18411697699104874872 13551218 46 18410012104724118411 13862211 1 18411978057658886431 15006816 218 18197503926420684838 15099037 51 18409448132937856125 15196674 1 18410294679244391040 15403338 16 17532640248632052082 17349148 13 18272090491543987453 17857418 61 18410007728258003792 1813 80 17095244718040185748 19591789 44 18411136896561092500 19930381 70 18267587901039045087 20028762 73 18131345310807852719 20645477 70 18409731734097328236 21267235 1 18410302397622193424 21279426 13 18335135333198263581 21521239 73 18129084775826778599 23402539 116 18343017822489797957 23559900 14 18267301126168072040 23566358 2 18267019445691521917 266924 87 18339074866497655541 3004659 81 18187647977672944168 335352 9 18410013247934739445 34934 24 18337950224952374712 3680242 22 18337677390896307346 5104073 3 18412829057751933016 59755656 215 18336826390951227517 6138700 20 18338518521723737902 9709674 26 18340779160432029158 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.72 11.51 3.69 0.85 0.85 1.29 -0.07 1.08 -0.26 1.43 0.4 0.18 0.45 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 937.352 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 20 32 30 2 45 47 8 26 6 11 41 9 37 31 43 18 21 24 46 50 14 28 40 51 7 44 4 22 39 48 34 17 3 5 29 27 38 19 36 13 35 25 12 52 10 23 15 49 33 42 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.09 11 -0.09 12 -0.11 13 0.1 14 0.81 15 0.71 16 0.05 17 0.28 18 -0.04 19 -0.15 2 -0.43 20 0.18 21 -0.15 24 0.1 25 0.1 26 0.1 27 0.1 28 0.1 29 0.15 3 -0.57 30 0.37 33 0.15 36 0.15 4 -0.28 5 -0.57 6 -0.49 7 -0.01 8 -0.2 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 10 11 12 13 rings 5 4 16 18 19 21 rings 23 0 0 0 0 0 0 0 1 11