59213598 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 9 8 8 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 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 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 16 17 18 18 19 21 21 22 23 23 24 24 25 25 26 26 26 27 28 28 28 22 19 26 20 28 10 11 13 13 17 15 17 8 9 12 29 11 32 33 10 30 31 36 37 34 35 38 39 40 14 15 16 18 19 41 21 20 42 20 22 23 24 25 43 27 44 27 45 46 47 48 49 50 51 52 1 1 1 1 1 1 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 2 2 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 -3.2921 4.154 2.5791 0.8611 -1.2185 -1.3591 2.2901 2.5036 1.8939 0.6616 1.267 3.5462 0.1214 0.7897 -0.0181 2.1908 -1.8864 0.6147 2.7967 2.0076 -3.3227 -3.9821 -4.0553 -5.3739 -5.4473 4.8875 -6.1066 2.897 1.4734 1.6918 2.7288 3.3628 2.7415 1.4989 0.4377 -0.2234 0.4815 4.3987 3.3848 3.816 2.7682 0.0125 -3.5717 -5.887 -6.0179 5.95 4.6749 4.7347 -7.1903 3.3507 3.6137 1.9903 1.8076 -2.0168 -4.3034 1.8227 0.754 -1.646 4.3319 3.1956 3.7437 2.8463 2.305 5.1909 0.6352 -0.5812 -1.7288 -0.6798 -0.4093 -2.9648 -1.9276 -3.0712 -0.3286 0.7923 -1.376 0.8657 -1.3026 -0.7945 -0.1818 -4.9786 4.9719 4.5485 3.157 2.5854 3.6059 1.4653 2.8614 3.4468 2.3748 4.6026 6.0135 5.6261 0.2365 -3.8712 -2.2588 1.7385 -2.1169 -1.0543 -0.1533 -0.2773 -0.1243 -5.9412 -4.3968 -5.1611 0.962 0.2932 0.4002 -0.0876 -0.0864 0.0757 -0.3018 -1.3071 1.0559 0.9436 -1.4148 -0.177 -0.0314 0.0765 0.1282 0.1322 -0.0287 0.2363 0.2401 0.2922 -0.0828 0.4218 -0.6412 0.3679 -0.695 0.2337 -0.1905 -0.8152 -0.6608 1.7725 1.4616 -0.9994 -2.2956 -2.0816 -1.869 0.6996 1.9175 0.179 0.5275 -1.1449 0.0959 0.2795 -1.0524 0.7607 -1.1318 0.2864 1.0961 -0.7198 -0.2328 -0.5638 -1.4034 -1.4007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0387871E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.5977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122061996700951307 1100329 8 18338516451781362986 11045515 52 18045784489882928773 11582403 64 16483298511987407104 11763715 3 17905915594497508334 12788726 201 17324083637645332051 13004483 165 17759802542137902593 13009979 54 17915186715429515563 13140716 1 18264489662118927547 13540713 5 18202284706922295345 13690498 29 17621330039495090358 138480 1 18338234868918669520 13955234 65 18408891758668854243 140371 6 18411705348304485731 14347332 77 17905611000076398574 14790565 3 18266461095189294080 14955137 171 18410862027307627002 15042514 8 17691124834038100515 15081414 286 18339081475729409895 15230672 131 17974853084739427748 15439362 3 18336261357332564533 15664445 248 18342470209843297142 15927050 60 17907298003226247438 16087824 20 17473545747021350957 167882 2 18264488553985787976 17913733 40 18049181135205178009 17980427 26 18269265923328805253 1813 80 18043537118286267727 18393751 57 18126818643855270770 18681886 176 18343013402266973267 18785283 64 18261392303445617769 20554085 129 17841701108647455912 20642791 178 18189620621597274764 20642791 268 18271812276352619545 20739085 24 18052837852875550891 21033648 144 17969772180543411447 21120745 212 17763202253924486174 21796203 349 17906212527230394235 23366157 5 18334008411067884419 23559900 14 18340475700261613331 24771293 8 18271794744886779288 24771750 20 18262809603987984860 25147074 1 18202288013883706441 283562 15 17685498645839913514 3091708 16 9431610189075089528 3380486 145 17975990760211894968 350125 39 18408885148656728341 4409770 3 17181368106565473269 469060 322 18267307517775104808 5104073 3 18337680810623549187 5265222 85 17254007858120874412 57124632 79 18338507672604751793 59755656 520 17905882930949670373 6058803 2 18273214197608758583 6443956 14 18338796719376384736 6700243 42 17194909734976628862 67856867 119 18411978100840739453 7164475 11 17905329529262357550 7399639 24 17984122787693852066 77188 2 18194119620792327950 84936 182 18270122451746022857 9981440 41 17976257160164126569 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.27 10.09 6.78 0.93 15.46 0.29 -0.13 -1.61 -0.59 -12.58 -0.39 -0.23 -0.48 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1184.306 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 3 17 12 15 5 9 10 14 11 2 7 4 8 16 18 20 19 13 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.19 10 0.37 11 0.37 13 0.41 15 0.31 16 -0.15 17 0.62 18 -0.15 19 0.08 2 -0.36 20 0.08 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 0.28 3 -0.36 4 -0.84 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.62 6 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 3 4 5 13 cation 3 5 6 17 cation 6 14 15 16 18 19 20 rings 6 21 22 23 24 25 27 rings 6 4 7 8 9 10 11 rings 6 5 6 13 14 15 17 rings 28 0 0 0 0 0 0 0 1 1