3014258 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 8 8 8 8 8 7 7 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 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 17 18 19 20 15 38 6 6 7 7 18 19 9 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 16 17 31 32 18 19 33 34 35 36 20 20 37 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 36 37 38 -0.552 -4.3555 -2.6015 -2.5092 -4.2972 -3.1836 -3.1236 3.3725 1.9486 4.4121 0.8735 5.8353 -0.5372 6.8743 -1.1865 -1.1655 8.2902 -2.4913 -2.4702 -3.1333 3.4919 3.5368 1.8406 1.7868 4.2763 4.2583 1.011 1.0233 5.9824 5.9778 6.7515 6.7219 -0.627 8.4557 8.4865 9.0169 -4.1506 -0.9035 2.2908 2.2135 3.3739 -3.6468 -2.5867 2.2798 -2.5848 -0.0341 -0.1202 -0.1023 -0.0864 -0.0503 -0.0941 -0.1527 1.0999 -1.3149 -0.0679 1.0729 -1.3417 -0.1478 0.9017 -0.8572 -1.0421 0.7113 -1.0297 0.7308 -0.9468 0.7914 -0.8706 0.8868 -1.1002 0.6544 -2.2319 0.8841 -0.8799 -0.1443 -0.1722 2.9687 -0.6213 0.8133 0.1838 -0.0493 0.6565 0.3725 0.2127 -0.6927 -0.1346 0.428 -1.2268 -0.1301 -0.694 0.9862 -0.4151 -0.4912 0.4387 0.0771 0.001 0.2852 -1.2518 -1.3986 0.4512 0.5634 0.9978 1.1244 -1.8955 -1.8685 -0.8431 -0.6821 1.5237 1.7122 -0.7177 -0.0758 -0.2687 1.2537 0.6689 -0.0238 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DFE7200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.6338 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.997 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18342163476411461794 10411042 1 18122906692799513975 10912923 1 17967254213559757572 11315181 36 18187643631065807508 11545043 162 18272645771318691298 12091667 2 17917704713406042806 12107183 9 17903067842634079714 12523318 42 18341611551138435682 12596602 18 18411133646325781040 12616971 3 17240491299623126724 13140716 1 18195542600051683899 13583140 156 17917987283225146718 14178342 30 18335990795904442798 14420673 8 18121783821034733526 14844126 61 18336548304308509931 15042514 8 18409177614617668967 15099037 37 18341899618531002855 15183329 4 13183020706015142692 15348495 7 18343295982088905200 17780758 139 18334853935478170818 17844677 252 18339928207942982384 18927931 339 18341332279411441358 21065198 48 18260834851720437180 21650355 55 18338801216602600791 220451 1 18040997307557713666 22224240 67 18199197192172441897 23081809 10 17749110003008073894 23402539 116 18186795903232257814 23522609 53 17822877303252300676 23557571 272 18129401378781574172 23559900 14 18192422181013594980 25147074 1 17968110762797737124 3663271 9 18334568050419114034 5104073 3 18339915000982007184 5364581 5 18199176468781159072 5924683 9 18409164433015235190 5969126 39 18058719325577794247 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 372.28 14.97 3.05 0.89 40.89 0.41 0.07 1 -5.28 -7.39 -0.45 0.31 -0.03 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 757.121 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 34 3 50 30 51 7 9 6 13 26 38 11 48 52 21 32 31 47 39 18 44 27 4 24 16 45 41 25 5 40 1 22 46 29 8 36 42 54 12 19 49 20 15 28 35 37 17 10 33 43 14 53 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 11 0.14 13 -0.14 15 0.08 16 -0.15 18 0.13 19 0.13 2 -0.52 20 -0.15 3 -0.52 33 0.15 37 0.15 38 0.45 4 -0.52 5 -0.52 6 0.91 7 0.91 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 11 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 3 10 12 14 hydrophobe 3 8 9 11 hydrophobe 6 13 15 16 18 19 20 rings 20 0 0 0 0 0 0 0 1 6