162244 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 17 8 7 7 7 7 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 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 18 16 36 7 9 12 10 11 6 9 12 8 13 10 14 11 15 24 25 16 17 26 18 27 19 20 28 29 18 30 21 31 22 32 23 33 23 34 35 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 -1.0714 4.7382 1.9195 -0.6603 2.6273 3.49 1.153 -0.2033 1.708 -1.0267 0.6509 3.0726 1.7827 -0.8745 -2.3848 3.6884 1.0917 -0.2288 -2.6271 -3.3862 -3.8954 -4.6546 -4.9092 0.7297 0.7795 2.8334 -1.91 4.1464 2.9989 1.6102 -1.8536 -3.2151 -4.0914 -5.4448 -5.8963 5.4046 4.4666 0.8394 -0.5893 -1.8222 -2.6543 -2.0266 0.5903 0.558 -1.7817 -0.6968 -1.9562 -0.79 1.825 1.7716 -0.6722 0.1531 3.0186 2.9924 0.1625 -1.4848 0.1854 -1.462 -0.6268 -2.96 -1.2548 1.9455 1.774 -0.4047 0.8585 3.9634 0.7763 -2.1361 0.8282 -2.0929 -0.6104 0.18 0.8589 -0.9567 0.0339 1.1027 0.3338 -0.5314 0.16 0.5395 0.6886 0.5896 1.708 -0.6798 -0.0666 0.7711 -0.0309 -1.6365 0.144 0.5778 -1.1133 0.4828 -1.6931 -0.0972 -1.1852 2.1403 2.5413 -0.2734 1.107 -2.4618 -2.1048 -0.0004 -1.5649 1.3353 -2.5464 0.2991 -1.6378 -0.6972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000279C400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.4967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 48.243 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17038415622008396049 104564 63 18125717886027075265 10906281 52 18266187312652530992 116883 192 18127690422682413229 12035759 4 18046340834266319529 12293681 160 18334582364669684344 12553582 1 18340496594433554499 12623949 98 17763210298541864111 12730499 353 18047751787495992443 12788726 201 18126844889825350793 13911987 19 18119269478237931308 14251757 5 18266455400448061253 14790565 3 17764033467457178913 14866123 147 17548131130822347507 15210252 30 17894629257719871117 16945 1 18410863178537957338 17349148 13 18187081720510627498 1813 80 17918281947798276511 18186145 218 18335982077500217475 20645477 70 18269542996612798999 20775530 9 16413250524351576622 221357 26 18409440402392115765 22182313 1 17831594432477221298 22620623 9 17771919224721531036 23419403 2 17031569727648157058 23557571 272 17842544155446336826 23558518 356 18119540842708470602 23559900 14 18335424608273244916 238 59 17690811855681879015 25147074 1 18045228137627008602 266924 87 18411703218328423260 2748010 2 17760381271991040888 2838139 119 16009038353570431998 3298306 158 17762345016991645044 3323516 105 18262798587771507231 3524813 1 18041555957293966399 6438718 38 17772471188418030433 7164475 11 18196092149158599934 7364860 26 18267294512186610465 7471813 234 18265598906417162518 81228 2 17980462482913111457 9981440 41 14424366279055357932 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.41 7.63 3.89 1.36 3.55 4.67 0.23 -4.17 4.51 -0.91 -1.68 0.12 -0.23 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 993.385 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.28 11 0.43 12 0.01 13 -0.15 14 -0.15 15 0.09 16 0.46 17 -0.15 18 0.18 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 26 0.15 27 0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 4 -0.7 5 -0.34 6 -0.34 7 -0.02 8 0.09 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 4 acceptor 3 3 5 9 cation 3 3 6 12 cation 5 3 5 6 9 12 rings 6 15 19 20 21 22 23 rings 6 7 8 13 14 17 18 rings 7 3 4 7 8 9 10 11 rings 23 0 0 0 0 0 0 0 1 1