10006229 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 16 9 8 8 8 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 3 6 21 24 35 27 74 28 75 63 8 9 12 15 10 13 36 11 14 37 11 38 39 40 41 16 42 43 18 19 44 17 20 45 46 47 17 48 49 50 51 21 52 53 54 55 56 22 57 58 59 23 60 25 26 30 31 27 61 62 28 32 29 64 29 65 66 67 33 68 34 69 70 71 35 72 35 73 2 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 7 8 12 9 15 2 1 8 7 13 10 36 2 1 9 7 11 14 37 1 1 13 8 18 19 44 1 1 27 4 29 25 64 2 1 28 5 29 26 65 2 1 14 9 17 20 57 22 2 1 22 20 60 23 25 26 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 -6.0178 -5.6158 -6.7153 9.2108 5.6146 -6.4696 0.0973 -1.3688 0.7519 -1.2457 0.1905 0.3165 -2.3113 2.2284 0.6577 1.8103 2.5368 -3.7469 -2.3338 3.1922 -4.3637 4.5968 5.5626 -5.8962 7.0247 5.2846 7.8282 6.1025 7.5929 -5.1246 -6.5761 4.4032 -5.029 -6.4806 -5.707 -1.7507 0.3347 -1.4216 -1.9759 0.2003 0.7531 -0.2061 -0.0578 -1.9702 0.2619 0.4138 1.748 2.3087 1.9091 2.1961 3.5886 -3.7343 -4.3696 -1.4887 -2.3684 -3.2208 2.8701 -4.4222 -3.8058 4.9282 7.1709 7.4341 -6.282 7.5533 5.9867 8.0218 8.1406 -4.5894 -7.1874 4.2334 3.8623 -4.4261 -7.0089 9.3299 4.6779 -1.085 4.7569 -1.5472 0.2775 1.7787 -1.3446 -1.8305 -1.3461 -0.9087 0.1898 0.4729 -3.2962 -1.7748 -1.1735 -1.6154 -3.6167 -2.6147 -1.2505 -3.3039 -0.2581 -1.6825 -0.5551 0.3613 0.6791 0.0054 1.7555 0.5091 2.3286 2.007 1.3731 1.3157 2.505 2.7602 2.7027 3.4249 -1.7223 -1.1591 0.702 0.5755 1.1424 0.9633 -3.4963 -4.0156 -1.3747 -2.3526 -0.6252 -1.7048 -3.6443 -4.6242 -2.7809 -2.896 -0.1579 -1.5937 -3.6793 -3.7972 -3.6343 0.7262 -2.7731 -1.3079 -1.5539 -1.0781 0.4361 -2.2952 -0.0497 3.4168 2.5764 2.3169 0.8709 0.7787 3.543 2.1407 3.3226 3.2211 -0.6792 2.0274 -0.3787 0.0972 0.8119 0.1873 2.0364 -1.8343 0.3034 0.1918 -0.7552 0.0645 -0.4138 -0.1232 1.3071 -0.8738 1.7328 -0.3126 -1.2246 1.1052 1.4155 -0.702 -0.2185 -0.8333 -0.6613 -0.2346 -0.7643 -0.3228 0.4369 0.8118 0.6624 -1.1456 0.7848 -1.0046 -1.0326 0.8979 -0.0109 -0.7671 -1.7453 1.0172 -0.6553 -1.2803 0.3883 -1.0673 0.6047 2.2702 2.4376 2.131 1.7669 0.664 -0.7347 -2.2559 -1.218 1.1817 1.9411 1.9958 0.4393 1.97 -0.3954 -0.2912 -1.0799 -1.0827 -0.8629 -1.6886 -2.1658 1.3398 0.8798 -0.1727 1.5611 -1.9454 1.5024 -0.7346 -1.8719 -1.7395 1.6926 0.0603 2.1198 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0098AED500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.0129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17821725071058870704 10835480 77 18411419467039216159 10985338 8 18126837210513619843 11135609 201 18334862680659398579 11456790 92 18411130334753092960 11477941 20 15338844153194220411 11479125 193 17344048921927998688 12857493 111 17694226569425971214 13690498 29 17345742131892082063 13914758 101 18410294718479183114 14556957 393 15985117309476257369 15021287 119 15719397256544724415 15183329 4 17821442486661811820 15289351 153 18409158897240162842 19302320 297 18187655712187280532 19304144 158 18272934933817973999 19304671 126 17912651207430588805 19438510 23 18260269620717323723 21033648 29 18269825554295957272 21424621 283 18335141972990947115 21774942 28 18411702058876384372 21859007 373 18408603669674629380 24771293 8 18408044004918061276 2838139 119 18411419552632717318 3918712 181 18262230020428637413 393628 179 18339070588113941165 4169191 19 18187357718823799863 437795 83 18343017796561777549 50677037 204 18261958453841291533 5104073 3 17894917287248932155 636775 72 18410576214372067768 6691757 9 16515688870257886883 99344 41 18411419488519723460 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 694.27 24.11 4.49 1.37 16.99 1.5 0.22 20 1.19 -5.07 0.41 -0.13 -0.2 1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1455.523 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 395.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 13 5 10 9 11 7 4 2 12 8 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 1.14 14 -0.28 17 0.14 2 -0.19 20 -0.15 21 0.11 22 -0.15 23 -0.14 24 -0.01 25 0.14 26 -0.14 27 0.28 28 0.42 3 -0.65 30 -0.15 31 -0.15 32 -0.3 33 -0.15 34 -0.15 35 0.19 4 -0.68 5 -0.68 57 0.15 6 -0.99 60 0.15 63 0.4 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.4 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 7 8 9 10 11 rings 6 23 25 26 27 28 29 rings 6 24 30 31 33 34 35 rings 6 7 9 12 14 16 17 rings 35 6 6 0 2 2 0 0 1 1