7122605 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 8 8 8 8 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 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 17 17 18 19 19 19 20 21 21 22 22 23 24 24 25 25 25 26 26 26 27 27 28 7 8 13 18 28 16 9 10 13 14 16 41 9 11 29 10 12 30 31 32 33 34 35 36 37 38 39 40 14 15 18 42 17 20 22 24 20 21 25 43 23 26 23 44 45 27 46 47 48 49 50 51 52 28 53 54 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 7 1 11 9 29 2 1 8 1 10 12 30 1 1 14 6 13 15 18 42 3 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 -4.2256 -1.9319 1.3615 -0.3463 -2.7479 0.421 -4.1881 -2.9776 -3.9598 -2.6798 -5.5136 -3.078 -1.8437 -0.6995 -0.8799 0.5345 1.8459 0.1237 4.2072 2.9764 4.2795 1.8902 3.121 -0.0062 5.434 5.5856 1.2499 2.0473 -3.3767 -2.1853 -4.7851 -3.9081 -1.7088 -3.4397 -5.6714 -5.5435 -6.3538 -2.1457 -3.3006 -3.8954 1.1875 -1.8371 2.9523 0.9964 3.1593 -0.8844 5.204 5.9142 6.1442 6.2833 6.0268 5.4692 1.5382 3.0704 1.7846 -0.5199 -3.0574 1.4555 -0.0258 -0.6161 1.9637 1.284 0.6142 -0.0886 2.5767 1.1991 -0.5923 -1.3385 -2.6475 0.7474 1.3599 -3.5098 1.1462 0.5701 2.4991 2.6998 3.2759 -4.8407 0.295 3.1383 -5.2469 -4.1262 2.6604 1.9963 -0.0736 0.7335 -0.4529 -0.8182 3.5345 2.7452 1.9315 0.8329 2.1849 0.5356 -1.1166 -3.1024 -0.4745 3.3162 4.3311 -5.4559 -0.7438 0.2789 0.6667 3.0618 2.6669 4.204 -6.2331 -3.933 -1.1922 2.5121 -0.3224 1.187 0.3912 0.4573 0.229 -1.6863 0.907 -1.0754 0.6568 -3.2027 1.2852 0.7243 0.5131 0.7052 0.3686 -0.0271 0.0781 0.3929 -0.2536 0.044 -0.2705 -0.3079 0.1048 -0.5938 -0.8179 -0.8066 0.4759 -1.4226 0.6847 1.994 -1.4189 -1.3813 0.1493 1.7375 0.3774 -3.6431 -3.6255 -3.506 0.0201 0.7602 0.6861 0.0208 -0.528 -0.1694 0.3668 -0.879 0.8506 0.2465 -1.478 -0.82 -1.1519 -1.0945 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006CAEAD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.9839 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18335713770582558829 10411042 1 17474677148206046659 105312 117 18338240487205638316 10675989 125 18269563741052098760 10940486 97 18120099635498150564 11045515 52 17475231297871315303 12160290 23 17757525810234295035 12788726 201 17686885520891802106 13004483 165 17472975580699407146 13590594 115 17258512041356804033 13642711 20 18340213968653788902 13690498 29 17617399698084626812 138480 1 17907305351388218354 13911987 19 18339929315132330889 14117953 113 18267867190906024278 14713325 29 18261957478545851507 14856354 85 16444197606845632104 15230672 131 18336558200888579870 15439362 3 18267305326883035609 15664445 248 17554059731699979311 15775530 1 17971504899258432211 167882 2 18339647732834036138 1813 80 17267500591969066575 18785283 64 18264491689580809659 19958102 18 18195803196712600446 21033648 144 18113891684645233205 21033648 29 18270678796055970464 21120745 212 17183644619230589781 21344244 246 18341039723155648583 22907989 373 17833540572084593238 23419403 2 17828800294411480651 23559900 14 18342174467306858808 23566358 27 18268987597454450975 244849 19 17827390733621481329 25019877 29 18197233648756284471 26353 1 17332499308075910951 3298306 158 18408892810814872958 38695281 34 18411700984855031242 4017518 198 18131067113967452350 46194498 28 17974546037035742109 5081480 168 17906735800127975557 532947 4 18269284482257290010 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.79 9.88 6.38 1.64 3.5 10.92 0.86 -13.57 1.14 3.47 1.8 -2.33 -0.51 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1160.935 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 59 79 113 105 81 106 102 9 86 28 42 97 70 73 103 104 58 66 82 48 91 98 27 72 77 107 12 75 111 67 110 84 23 92 52 109 32 96 93 37 21 76 30 41 65 36 94 18 34 49 80 40 83 17 39 88 69 95 15 108 14 101 74 25 43 45 5 114 38 13 50 44 62 47 29 31 99 100 87 46 7 112 54 20 85 33 51 56 89 55 78 35 10 57 63 19 26 64 68 61 53 71 11 60 22 24 16 90 8 4 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.56 10 0.3 13 0.62 14 0.12 15 -0.11 16 0.54 17 0.09 18 0.09 19 -0.14 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.01 3 -0.28 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 53 0.15 54 0.15 6 -0.54 7 0.28 8 0.28 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 24 27 28 rings 6 1 5 7 8 9 10 rings 6 17 19 20 21 22 23 rings 28 2 2 0 1 0 1 0 1 2