10203018 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 43 44 45 46 47 48 9 9 9 9 8 7 7 7 7 7 6 6 6 6 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 2 3 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 11 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 23 26 26 26 27 28 28 29 29 30 30 24 24 24 31 30 48 7 12 16 13 14 25 23 25 42 25 27 12 13 14 15 17 20 19 32 18 33 21 22 19 24 34 27 35 28 38 29 39 26 36 37 30 40 41 43 31 44 31 45 46 47 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 43 44 45 46 47 48 -6.0447 -5.8624 -6.5579 3.6614 5.3171 -2.3504 -1.6006 1.5094 3.3748 2.7323 -0.3689 -1.6159 -0.4202 0.6878 -2.2526 -3.6762 0.6372 -4.2838 -3.5279 0.8232 0.7584 1.5304 3.2483 -5.6951 2.4955 4.3436 1.8734 1.7815 2.5534 4.2499 2.679 -1.7105 -4.1693 -4.0037 0.1577 2.2699 3.3132 0.0671 1.4463 4.3061 5.3312 4.116 2.0594 1.8799 3.2525 4.334 3.3025 5.2333 2.218 1.272 0.1134 -5.2591 5.1299 -0.6821 -1.7411 0.9996 2.4152 1.2287 -0.4168 0.1432 -1.5687 0.1312 1.3014 -0.3957 -2.5249 0.6993 1.5698 -0.2327 -3.6241 -2.3427 2.8019 1.0772 1.5028 3.7869 0.3535 -4.549 -3.2677 4.2315 -4.3709 1.9636 -1.091 2.4564 -0.9318 3.2676 1.9189 -3.7765 -1.4873 4.6706 3.3413 2.7953 0.1285 -5.4079 -3.1291 3.3744 4.7455 5.3967 0.0609 -1.8947 -0.1842 -1.0479 -2.5887 -0.4017 -0.8121 0.7571 0.9014 2.8209 0.5832 0.4544 -0.2158 1.3829 0.9781 -0.7469 -0.4313 -0.2538 0.6413 2.7075 0.4138 -1.4833 -0.469 -0.5696 1.5238 -0.8604 3.3839 0.2052 -1.6919 -2.3153 -0.8476 1.6448 -1.4164 1.0465 3.1988 -0.639 -1.1164 1.2391 -2.1492 -0.2099 -0.682 1.4787 4.4286 0.8626 -2.5112 -2.9908 -2.5054 -3.52 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009BAF8A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.1245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.856 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 14494168719163142172 10721379 63 18199483090173624268 11045515 52 17620482302912362418 11049842 53 18341319102915494280 11411753 29 18117285762273468317 11578080 2 18196960905564202787 12660671 118 17968084284308792232 13257819 37 18051418658004349367 133893 2 18129673993146002499 14114211 68 18342184405444625681 14918310 93 18123727805005671850 15163728 17 18337678632094363597 15297060 5 18199190761651695641 15439362 3 18410859845664720412 15775530 1 18338250318449530979 15878777 1 9415722740465485608 17899979 19 18339929204602410654 1813 80 17414709869984394711 19309040 13 17243310589319098924 20642791 178 18339634642380463762 20642791 239 18196397847946558662 20771845 171 18410282615414232957 21756936 100 17316764588488144704 23366157 5 18340198588360044419 23559900 14 18199175197449369611 24771750 20 18340215166838861982 27425 322 17677328454459400016 350125 39 17772461305935458337 38570 142 17604151557685545148 4394409 98 18337407010848458980 44802255 64 17905069276008979948 484985 159 16549794776897417070 5081480 168 18053932962108964933 57527306 92 15519170588278656452 58260988 587 18337126621781035859 6898599 12 17687755247733198948 9841814 1 18054491522922905315 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.1 10.83 6.87 2.5 15.86 4.17 1.45 -13.86 -6.57 -14.38 -5.3 -3.26 -1.73 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1271.936 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 21 23 6 25 24 12 22 8 16 4 7 15 18 13 27 9 19 20 3 26 14 5 28 11 10 2 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.34 10 -0.62 11 -0.05 12 -0.2 13 0.23 14 0.36 15 -0.11 16 -0.18 17 0.05 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 1.16 25 0.72 27 0.16 28 -0.15 29 -0.15 3 -0.34 30 0.28 31 0.19 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.19 42 0.4 43 0.15 44 0.15 45 0.15 48 0.4 5 -0.68 6 0.6 7 -0.71 8 -0.62 9 -0.87 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 donor 4 8 9 10 25 cation 5 6 7 11 12 13 rings 6 17 21 22 28 29 31 rings 6 6 12 15 16 18 19 rings 6 8 10 14 20 25 27 rings 31 0 0 0 0 0 0 0 1 3