67688277 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 35 7 7 7 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 11 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 17 5 6 8 10 10 13 9 11 10 12 8 13 15 16 17 18 14 24 14 25 26 27 19 28 20 29 21 22 30 20 31 32 23 33 23 34 35 1 2 1 1 2 1 2 1 1 1 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 3.1371 0.8497 -1.633 -2.3893 2.1425 -0.077 -3.9833 -2.9065 3.1059 -1.4436 2.5497 0.2264 -3.6525 1.5672 -5.3109 -3.1981 3.6357 3.5052 -5.5733 -4.5156 4.5649 4.4344 4.9644 3.5983 -0.5274 -4.4171 1.8465 -6.141 -2.3881 3.103 -6.5972 -4.7117 4.9895 4.7453 5.6878 -0.1563 0.4667 -0.3365 1.9511 0.8605 1.4505 0.135 -0.766 -0.2138 0.9985 2.1848 2.8024 1.4871 3.1682 -0.3257 -2.1279 -0.7664 -0.6985 -1.692 -2.5939 -1.8037 -1.7358 -2.2884 2.4631 3.5823 2.258 4.2176 0.376 -2.8545 -0.2812 -2.0516 -3.6622 -2.2478 -2.1134 -3.096 -2.6872 0.1393 0.0643 0.0359 0.1776 0.1096 -0.0102 0.0254 0.2085 0.0673 0.1877 0.1167 -0.0027 0.1566 -0.0509 0.0191 -0.9573 1.454 -0.0561 -0.0212 -0.8778 1.5337 0.3677 0.2186 0.0925 -0.0282 0.1631 -0.0784 0.0459 2.3745 -0.0873 -0.0252 -1.7747 2.5034 0.4299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0408D75500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.78 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17171505590560316522 10928967 22 18335433373584831755 11405975 8 18413672418110189929 11720765 8 12613573708135551554 11796584 16 18264486179090127118 12107183 9 18341339877635836585 12363563 72 18412549782156562496 12553582 1 18337110051512286840 12596599 1 18201733820371556938 12633257 1 18341906164493561385 13140716 1 18342453716499220560 13533116 47 18267583684087632979 13955234 65 18125722541487346777 14178342 30 17915750781536200913 14528608 73 8070029960919390635 14848178 96 8718557111574634879 14866123 147 18125444112222535097 15196674 1 18410854408510118273 15342816 4 18408891720030083148 15352361 1 18411417293490559866 15664445 248 17825398628378393676 17349148 13 17917997187329794237 17492 89 18339078323608640531 17857418 61 18409163316328993539 193927 3 18272094889500775767 1979834 28 17346607373610650087 20028762 73 18202277039620760911 20403669 9 18342178864630897647 20567600 70 18336539499878377370 20600515 1 18200031712359460088 20626108 58 18260267421852109076 20645477 70 18339079409902647717 21033648 29 16845286086276190947 21279426 13 18335127705868939853 221490 88 18336833107552071568 23366157 5 18188493617341102868 23559900 14 18339353158607960265 239999 70 18199758114426272716 25222932 49 18124877017219517422 3004659 81 18113901533458689534 312423 11 18338247049841793809 314173 41 18410577283950098082 335352 9 18410571748360057877 3421961 26 18341046406372154688 44062 13 18335135354773144717 463206 1 18260830354236012034 465052 167 18342742922543450142 50009960 94 17973976703991844442 5104073 3 18272092729702068865 559249 180 18262231098048171227 59755656 215 18194402414609504084 6823239 73 17987815080503270940 7970288 3 18337668599325586218 8863177 126 17969517076877486267 960060 61 17821733857327484190 9709674 26 18264209295528511963 9841814 1 18341055198228238296 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.33 12.27 3.24 1.31 7.25 1.12 0.78 -10.13 -0.05 -0.35 -0.41 -2.41 -0.42 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1032.593 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 34 10 24 19 20 17 2 32 5 27 18 8 23 3 22 21 26 28 7 25 6 31 15 16 11 9 30 14 12 4 13 29 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.11 10 0.62 11 -0.15 12 -0.15 13 0.16 14 -0.15 15 -0.15 16 -0.15 17 0.11 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.62 5 0.31 6 0.31 8 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 3 3 4 10 cation 6 2 5 6 11 12 14 rings 6 3 4 7 8 10 13 rings 6 7 8 15 16 19 20 rings 6 9 17 18 21 22 23 rings 23 0 0 0 0 0 0 0 1 1