69182763 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 29 8 38 7 11 32 11 18 15 18 21 28 23 27 8 10 30 9 31 12 13 33 34 35 14 16 36 17 37 15 39 20 19 40 19 41 21 42 22 23 24 25 43 44 26 45 27 46 29 47 48 29 49 50 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 7 2 8 10 30 1 1 8 1 7 9 31 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 3.9523 1.4878 -0.1366 -2.3034 -0.8659 -3.4771 2.476 3.0938 3.838 3.4884 0.2164 5.1954 3.1655 -0.6233 -1.8839 5.8807 3.8507 -1.3922 5.2083 -2.8582 -1.8044 -4.0764 -2.6092 -3.0768 -4.9953 -3.4074 -4.6507 -1.2235 -2.4687 2.005 2.3095 1.8177 3.9296 4.2947 2.9965 5.7399 2.1105 3.4282 -0.313 6.9375 3.3276 5.7419 -4.325 -1.6807 -3.8209 -5.9508 -4.3946 -5.3324 -0.456 -2.7044 -2.1039 0.4142 -1.0713 -0.2254 -3.4906 4.1499 -0.6348 -0.9675 0.207 -0.1733 0.1871 0.3836 1.1114 1.2759 1.0072 1.4644 2.1921 -1.2038 2.3687 2.0582 -2.5331 2.0228 3.1339 -2.7747 3.0498 -4.0831 4.0812 -4.7501 -5.0955 -1.5395 -1.264 1.3742 0.7993 -0.9037 -0.0598 -0.3043 0.9836 -2.8368 2.2761 1.6027 2.8951 3.2101 1.2049 3.2221 -1.9966 3.0436 -4.3138 4.9063 -5.5027 -6.1225 0.3291 1.4298 0.6053 -0.0244 -0.0566 -0.8845 1.6069 0.2325 -0.3705 2.6543 0.94 -0.1034 -1.1925 0.8223 0.3294 -0.6584 -1.7477 0.1368 -1.4806 0.1578 -0.2308 0.8272 -0.6793 -0.7231 0.6418 -1.0583 -0.2167 -0.3932 -0.8931 2.0143 -0.4748 1.4354 2.4134 2.775 3.6276 0.5375 -1.4184 0.6947 1.1037 -0.4497 -2.3893 -1.9128 1.4989 -1.2363 -0.858 1.1537 -1.4475 -0.3953 -0.2458 -1.1477 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FA52B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.964 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 15952723841734481586 10815517 723 18130230488644922131 10940486 97 18337104558961752210 11049842 53 18269266864417558202 11115154 58 17904475552683883215 12107183 9 18191019015941822994 12160290 23 18059846307726672075 12553582 1 17978788231378434083 12788726 201 18263637536370781171 12895837 130 18116168808319572212 13540713 5 18187634826377823234 13617811 41 18194675097772270767 13911987 19 18268711619699120049 14068700 686 17983578786998691908 14114206 34 18051673719043635343 14114211 80 18198356073776550313 14251757 5 18339077224133864743 14294032 229 18411991277431275241 14363568 33 16821940512535551691 14400156 96 17621333334225941689 1454969 45 18409452467277613889 14790565 3 18340489946335915561 15664445 248 17258773149345207065 15684973 49 18263347214326060634 15705408 1 17188689745920665895 15775530 1 17843380003020940873 15842332 3 18041824182513015946 15878777 1 9037244428283487779 16090146 7 18128266579586631672 18681886 176 18191021197526792264 18785283 64 17760929541931133427 19319366 153 17984414136567800197 20505436 4 18113907018215881410 21120745 212 18122071063740280077 22907989 373 18264753502176231575 23559900 14 17188965156588962327 23598288 3 18334295383159973434 249057 3 18265902354957989678 25147074 1 18114451340737942760 25265897 201 18051732951142888492 255183 313 18198089004488441417 3388396 114 17470183912477401468 340366 18 18192716648767535990 38695281 34 18265900146754072765 4353968 344 18051141582224877892 563151 97 18187935044913417212 57527585 21 17463723092131309804 59025328 239 16408119417518012039 6679774 75 17829882140771203875 6700243 42 17696511672267727798 6898599 12 18410015467736726740 7808743 9 18410013230190543016 9658208 31 18130495362812813961 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.03 11.47 6.75 1.52 11.38 4.8 -0.55 -8.84 2.63 -13.3 2.79 1.76 -0.24 -2.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1242.614 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 39 36 5 69 73 70 59 29 52 71 61 25 8 49 26 44 68 34 12 35 30 27 64 14 62 21 42 41 55 66 15 43 72 51 22 45 63 11 58 40 17 18 48 46 20 4 50 65 47 32 3 75 13 28 37 54 57 19 53 24 74 56 16 60 67 9 23 6 10 33 38 76 31 7 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 11 0.41 12 -0.15 13 -0.15 14 -0.15 15 0.31 16 -0.15 17 -0.15 18 0.62 19 -0.15 2 -0.87 21 0.31 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.16 29 -0.15 3 -0.62 32 0.4 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.62 7 0.37 8 0.42 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 donor 1 5 acceptor 1 6 acceptor 3 2 3 11 cation 3 3 4 18 cation 6 3 4 11 14 15 18 rings 6 5 21 24 26 28 29 rings 6 6 20 22 23 25 27 rings 6 9 12 13 16 17 19 rings 29 2 2 0 0 0 0 0 1 3