58535242 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 16 16 8 8 8 7 7 7 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 2 2 3 6 6 7 7 8 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 23 23 23 3 4 5 9 10 15 23 12 15 8 22 36 10 11 12 13 16 14 14 24 25 17 26 27 28 18 19 20 29 21 30 22 31 22 32 33 34 35 1 2 2 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 3.6299 0.2424 2.3622 4.4368 4.2128 -0.438 -6.3812 -7.0696 2.8988 1.5092 3.7307 0.9488 3.1965 1.812 -0.9106 5.2206 -2.3128 -2.7211 -3.2595 -4.076 -4.6144 -5.0227 2.6053 3.8426 1.405 5.7113 5.5736 5.5714 -2.0398 -2.9646 -4.3867 -5.3162 1.6481 3.0842 3.2381 -8.0722 1.3646 0.7303 2.3922 1.5246 1.4767 -1.7546 0.8034 -0.2075 -0.2365 -0.4377 -1.3577 -1.7172 -2.64 -2.833 -0.5316 -1.2182 -0.1886 1.0986 -1.145 1.4291 -0.8145 0.4726 3.7902 -3.5134 -3.8391 -2.1965 -0.7584 -0.6459 1.8808 -2.1523 2.4325 -1.5836 4.3117 4.069 4.0824 0.0109 -0.0827 -0.0558 0.0284 1.1133 -1.4067 0.0652 -0.0642 0.1895 -0.0051 0.0031 0.0511 0.0652 0.1134 0.121 0.0046 0.0475 -0.0139 0.336 -0.3809 0.3192 -0.3976 -0.0476 -0.0029 0.1585 0.1701 -0.0213 0.975 -0.8157 0.6564 -0.6651 0.5989 -0.7109 0.0758 -0.9455 0.8397 0.1827 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037D2D4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.0944 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.536 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17749962063182192067 10411042 1 17977946787730670098 10595046 47 18341891896823427975 10835480 77 18335413553217758005 11045977 3 18113345214713208011 12107183 9 17548983256644367115 12166972 35 18201719518172867304 12236239 1 18060135427982409991 12403259 415 17967525745122734341 12616971 3 18272079488096472183 12730499 353 18335993046530362403 12788726 201 17346326960318685985 13140716 1 18336259133167045082 13167823 11 18342173332945239311 13533116 47 18410576167480251143 13878862 14 18189875596488866725 13965767 371 17899395752986415100 14170010 4 18411979135970205322 14341114 176 18412829071116271331 14464042 87 17988929941848810441 14528608 73 18412825811083204031 15196674 1 18411417332472352055 16120349 18 18410571783094342317 17834072 33 18413669102379489447 17844677 252 18339930320808377169 18681886 176 18271801307439064954 19427546 62 18409167752919745843 20157964 124 18410853265969670245 20612939 158 18408326566225506959 20645477 70 18341333297028552863 21033648 29 17240472586176305047 21267235 1 18340774736616155847 21315763 129 18337670815575417005 21344244 78 18046042897149839514 21709351 56 18412255121319251167 221357 26 18337673018503295484 23557571 272 13614240352385930731 23558518 356 17682677681428826034 23559900 14 18411976970594421370 239999 70 18272937089817736046 245318 6 17462297042256142316 3004659 81 18411136896624500098 335352 9 18410294701473640862 34797466 226 16702305684563486713 350125 39 18409729517319307532 3545911 37 18409449163703704799 3633792 109 18336818699118578493 4073 2 18041285447854501027 4214541 1 18339642227244689865 42630746 31 18411980252171065742 474 4 18409166653317986168 5104073 3 18409170978993612691 513532 50 18059864961159750060 543358 83 18412548673743822314 67856867 119 18341324565560038769 8272917 22 18411702084292792982 9709674 26 18410579478663309139 9981440 41 17905884039272590600 9999458 23 18333169462358724662 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.48 13.26 3.11 0.73 18.38 1.42 0.05 1.6 -0.01 -4.48 -0.07 -0.38 0.16 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 959.263 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.2 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 10 11 3 7 8 12 9 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.49 10 0.04 11 -0.14 12 0.23 13 -0.15 14 -0.15 15 0.33 16 0.14 17 0.05 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.18 23 0.28 24 0.15 25 0.15 29 0.15 3 -0.46 30 0.15 31 0.15 32 0.15 36 0.4 4 -0.65 5 -0.65 6 -0.57 7 -0.18 8 -0.4 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 6 10 12 15 rings 6 17 18 19 20 21 22 rings 6 9 10 11 12 13 14 rings 23 0 0 0 0 0 0 0 1 1