391183 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 8 8 8 8 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 1 1 1 1 5 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 23 23 23 24 24 24 21 23 22 24 21 22 8 9 13 8 10 14 8 19 20 10 11 12 15 25 16 26 17 27 18 28 17 21 18 22 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 3.7487 -4.9935 5.2202 -3.6448 1.0896 -1.0482 -0.0286 0.0061 0.7828 -0.5938 1.74 -1.5637 2.4947 -2.395 3.0738 -2.8639 3.4465 -3.2805 0.0007 -0.0974 4.1246 -3.8546 4.7011 -6.0648 1.445 -1.2048 2.7606 -2.6833 4.4976 -4.3381 0.8818 0.0525 -0.9112 -0.1117 0.7819 -1.0117 5.6109 4.2591 4.9297 -6.915 -6.3648 -5.7651 2.7192 1.4406 1.3943 2.9923 -1.3673 -1.3056 -3.4962 -2.1354 -0.0147 0.0247 0.9882 1.1519 -1.8199 -1.6026 0.556 0.8091 -0.8027 -0.5888 -4.2453 -4.3237 1.5627 1.8874 3.7881 2.3877 2.0299 2.173 -2.8688 -2.6449 -1.0827 -0.8233 -4.8919 -3.5381 -4.8424 -3.6671 -4.9715 -4.9218 3.4793 4.635 4.0951 1.9079 2.6858 3.2606 -0.4315 0.482 0.7423 -0.5822 0.0107 -0.0703 -0.0828 -0.049 0.0305 -0.0211 0.0901 -0.032 0.0533 -0.1302 0.1303 -0.0909 0.1127 -0.1408 -1.3693 1.1551 0.1936 -0.1061 -0.4377 0.5435 0.1151 0.0095 0.0378 -0.1724 0.1418 -0.2058 -1.3807 -2.2017 -1.4502 2.0294 1.195 1.1283 -0.961 -0.969 0.5871 1.0354 -0.4657 1.1313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005F80F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.9984 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.664 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17113538675918528022 12107183 9 18335406951778866208 12173636 292 18338513148444902710 12293681 160 17775567533136083328 12390115 104 18269854140654157257 12730499 353 18265626390165584283 12788726 201 17977368757556112242 13140716 1 18336546027722459731 138480 1 17762335812475542890 13955234 65 18120659028880689987 14251764 75 18342470222523055233 14466204 15 18048306757215295360 14508225 48 17262427913090122383 14790565 3 18411704309233902481 15042514 8 17976260458425183491 15081414 286 17836650721223114471 15196674 1 18411698781325590747 15475509 35 16372419056405255499 15927050 60 18411135840464329274 16087824 20 18051973916790818743 18785283 64 18264769852736886235 19246450 95 17756103901656711904 19427546 62 18409451358484461337 19784866 34 18341891866405196657 20101258 96 17399807484444040178 20510252 161 18342180024213824571 21033648 29 18271518792795322192 22149856 69 18192739803659078489 23558518 356 18336822099889307446 23559900 14 18126843789891723238 23845131 108 18333452032657604083 245318 6 17969239969255183845 283562 15 17686894325991372994 3091708 16 9337366640838319771 3178227 256 18265342698585153850 335352 9 18411418367991883502 350125 39 18337393738676898460 394222 165 18334286540017496674 474 4 18339924809922224905 5104073 3 18334292067476531985 621550 34 18115870698754695325 633830 44 18343017766000692959 7364860 26 18053382093893694183 77188 2 16970265726228177719 7808743 9 18193838378250916056 8272917 22 18197780994776747975 9709674 26 18269840985791750494 9981440 41 18408317791966199899 9999458 23 18264774259457845198 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.49 9.99 5.29 0.81 3.24 3.73 -0.03 -14.58 1.1 -1.12 -0.51 0 0.47 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 984.417 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 251.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.43 10 0.32 11 -0.11 12 -0.12 13 0.24 14 0.23 15 0.09 16 0.01 17 -0.15 18 -0.15 19 0.33 2 -0.43 20 0.33 21 0.63 22 0.71 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.8 6 -0.8 7 -0.59 8 1.07 9 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 3 acceptor 1 4 acceptor 4 5 6 7 8 cation 5 5 6 8 9 10 rings 6 5 9 11 13 15 17 rings 6 6 10 12 14 16 18 rings 24 0 0 0 0 0 0 0 1 1