11059269 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 49 50 51 52 53 54 55 17 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 16 16 17 18 18 19 19 19 20 20 21 22 24 24 25 25 26 26 27 27 28 28 29 29 29 31 31 31 30 15 21 29 23 31 10 11 14 12 13 15 15 19 40 14 22 17 22 12 32 33 13 34 35 36 37 38 39 16 17 18 20 21 41 24 42 43 23 44 23 45 25 26 27 46 28 47 30 48 30 49 50 51 52 53 54 55 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 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 43 44 45 46 47 48 49 50 51 52 53 54 55 -8.1473 -3.1035 5.2778 7.2256 0.8334 -1.3545 -3.5566 1.5187 3.8532 -0.1087 0.311 -0.7705 -0.373 1.8593 -2.6977 3.2187 4.1927 3.5853 -4.9702 5.5305 4.9298 2.5349 5.9032 -5.7641 -5.9881 -6.268 -6.7267 -7.0065 5.4153 -7.2358 7.8819 0.4162 -0.8695 -0.4044 1.1175 -0.0197 -1.488 -0.8373 0.362 -3.2365 2.8397 -5.2975 -5.1339 6.3067 2.2681 -5.603 -6.0939 -6.8988 -7.3967 4.4648 5.7016 6.1965 7.856 8.9255 7.4165 -2.8329 2.2254 2.2292 0.2521 -0.2441 1.5362 1.7253 -2.5177 -3.1094 -0.2759 0.2902 1.09 1.6382 -1.1943 1.8555 -0.8 -1.8095 0.556 2.0132 -1.4223 0.9143 -3.3929 -0.0761 0.8005 0.5302 -0.0394 -0.5958 -1.1656 2.9171 -1.4438 0.3462 -0.5385 -1.044 -0.428 0.4207 1.8378 1.0407 1.9785 2.396 1.374 1.3451 2.3864 2.827 -2.1843 -4.4416 1.1845 0.1669 -0.7993 -1.8175 2.9205 3.951 2.4552 -0.6175 0.6208 1.1192 -0.7382 -1.2641 0.0787 -0.0588 0.0545 0.0897 0.9272 -0.0712 -0.1505 1.1833 -1.2146 1.3583 -0.9886 -0.0139 -0.1571 -0.0237 -0.0941 0.0347 0.8272 -0.104 0.0233 -0.1356 -0.0462 0.4355 -0.9093 1.4218 -1.2731 1.0582 -1.1635 -0.2895 1.2038 2.1096 0.9978 -1.6345 -1.9461 1.6431 2.1755 -1.9191 -0.6912 1.8182 0.0944 1.8046 0.1107 -0.159 -0.1811 -1.6859 2.4742 -2.3269 1.8355 -1.7066 -0.9525 -1.7753 1.7222 1.0278 1.8235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A8C04500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.3524 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.909 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18335413570165226211 10595046 47 18342177722132582753 10670039 82 11241966002343022359 10674148 151 11239994547718490062 10835480 77 18263359192815703677 10917259 69 8285941076172014839 10939801 23 18200875200975782647 11136131 41 18262231106343876427 11476731 47 17897172527500642493 11476731 50 17702367624433150575 11497681 19 18412824685865258007 117089 54 18193279827067244603 11724838 91 18409446986497936752 12144603 126 18273501174602144825 12522641 126 18192150614796079125 12730499 353 18411139092017335554 1361 2 18335424590582043024 1361 4 18342739585765869815 13692114 37 18338230566058375706 13782708 43 17823983333753987370 13914758 101 11241971468818200273 14168556 18 18340766026295385626 14394314 77 18342182133871312337 14461889 52 18408885127208051786 1454969 45 18408889563624178197 14856354 85 16774072991032392701 15064981 113 13840261447317725107 15142383 8 8935001469197872722 15152005 290 18267024046145834388 15510800 12 18041565871123452059 15728490 51 18271804653023188935 15799311 1 16486965177149243197 18608769 82 18271801337318719554 19315958 150 18056770828429385729 19377110 9 18059859424266728329 21197605 99 18411421726171427870 21223535 225 15936679382267999077 21774942 28 12685353138411475199 22149856 69 18200884989269229233 23522609 53 17844835675102375393 23569917 315 18342742867579982334 24771293 8 18041005020612687148 335352 9 18410581666024847022 335507 130 18409737253114739305 3663271 9 18130229259576965473 4325135 7 18413670201664335269 437795 163 18267585887438050175 437795 51 17560792260523904458 44880568 143 17095518496820475061 4625314 4 18338800013985585581 4760202 70 18127409167176699309 4938544 92 16988290764484385217 5381727 24 18342172255689150450 6126387 218 11169916104596091750 6371380 46 10735869573878361276 6431902 208 18410014330493448555 9849439 229 18196649812836332112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 597.32 24.04 3.25 1.2 16.39 1.37 0.07 5.35 0.48 -0.71 -0.64 1.15 -0.36 -1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.928 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 39 11 10 19 26 5 16 20 36 41 7 8 29 43 40 33 18 14 12 2 22 31 32 44 24 17 13 21 3 9 38 25 34 28 27 6 37 15 4 42 30 35 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 0.37 11 0.37 12 0.3 13 0.3 14 0.41 15 0.69 17 0.31 18 -0.15 19 0.44 2 -0.57 20 -0.15 21 0.08 22 0.47 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.18 31 0.28 4 -0.36 40 0.37 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.66 7 -0.73 8 -0.62 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 8 14 cation 3 8 9 22 cation 6 16 17 18 20 21 23 rings 6 24 25 26 27 28 30 rings 6 5 6 10 11 12 13 rings 6 8 9 14 16 17 22 rings 31 0 0 0 0 0 0 0 1 2