40484300 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 8 8 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 1 1 1 1 1 1 -1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 9 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 8 10 4 5 8 7 12 11 23 24 8 9 10 10 14 13 25 26 15 27 28 16 29 18 19 17 30 31 32 33 17 34 35 20 36 21 37 22 38 22 39 40 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 0.209 -0.9778 1.7118 2.1056 2.7744 -0.524 1.1944 0.391 -1.9394 -0.1682 2.9362 3.3914 -2.9378 1.5426 3.9887 3.7434 2.8189 -3.0875 -3.7166 -4.016 -4.6451 -4.7948 3.7207 2.5573 -2.0691 -2.1668 1.9775 3.182 4.1832 0.8303 4.9739 4.0536 3.7398 4.7449 3.0906 -2.4938 -3.6215 -4.1336 -5.2534 -5.5185 2.3161 -2.1893 0.8716 -0.4298 1.8965 0.1081 -1.4976 1.1102 0.2647 -1.2706 2.3698 -0.7263 0.2627 -2.7912 3.4598 -2.0133 -3.0458 1.3936 -0.8696 1.392 -0.8713 0.2596 1.533 2.7702 1.1883 -0.5312 2.772 1.5577 0.0129 -3.611 3.093 3.786 4.3314 -2.2038 -4.0448 2.2862 -1.7554 2.273 -1.7521 0.2587 1.3699 0.7231 0.5472 0.1059 0.4487 1.0991 0.1564 1.0325 1.5968 0.6642 -0.992 -0.395 0.4777 -0.2663 -1.1406 -0.8178 -0.7533 -0.325 0.2397 -1.366 -0.8012 -1.604 0.8691 1.0762 2.1759 2.3191 -1.3447 -1.6816 -0.4625 -0.2228 -0.8358 -2.1834 -0.527 -1.1931 -1.0799 -0.1499 0.8617 -1.9903 -0.9851 -2.414 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269BDCC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.8086 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.467 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17604132754439367517 10930396 42 18119215452498514746 11370993 70 18262237857994496324 11640471 11 13912608217318935947 11796584 16 15841540921390896829 12553582 1 18054521209261906538 12670546 177 18408884040422836079 12892183 10 9583224077060526279 13140716 1 18269010807146755538 13583140 156 17385725815667663080 13911987 19 18051426350428796648 13944108 23 15810005424331254901 14251764 38 18187358826936340757 14508225 48 18051422769079660830 14713325 29 17682972350407543194 14739800 52 14201973409471076526 15163728 17 17605854726834334268 15502722 9 18411701001770993781 15537594 2 17702943789979660607 15842332 3 17774179906422356033 15961568 22 17459186442346183413 167882 2 18336552694165603388 16945 1 18196114191163047250 17349148 13 18342451517881750866 18186145 218 18261957353917459547 200 152 17988358148679019427 20645477 70 18410294717893581923 21634736 98 18271523091846380311 21859007 373 18189887798992913180 22112679 90 17131005182375994153 221357 26 18341039711013746133 221490 88 18413108377045424411 22182313 1 18041859418034120505 22393880 68 18263070046963773991 23114952 82 18408040701919138685 2334 1 18126018297725772794 23402539 116 18055074251105603214 23557571 272 17168725140227162731 23559900 14 18413386523474871162 23566358 2 18198638815530794566 238 59 18341889757359826925 26353 1 17978525134776980932 2748010 2 18197234739524808314 2838139 119 17604985004336312868 3323516 105 18413100676321556179 4280585 95 18123464978196827814 4371632 12 14112450258163767952 46194498 28 18334852801701647013 5281201 14 18335420136763929605 6287921 2 18187654604354282685 633830 44 18260827073407881361 6669772 16 17629186397977962776 7471813 234 18059007272822052624 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 436.03 8.81 3.51 1.39 6.75 0.52 0.01 1.56 4.85 -5.25 1 0.74 0.47 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 945.359 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 236.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 18 12 16 7 22 20 21 17 10 8 5 2 14 11 19 15 6 3 13 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.85 10 0.47 12 -0.15 13 -0.14 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.1 40 0.15 5 0.37 6 -0.12 7 0.09 8 -0.05 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 15 hydrophobe 1 2 acceptor 1 3 cation 6 13 18 19 20 21 22 rings 6 3 4 6 7 8 10 rings 6 4 7 12 14 16 17 rings 22 0 0 0 0 0 0 0 1 1