69229001 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 8 8 8 7 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 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 17 17 18 18 19 19 20 20 21 22 22 22 14 22 16 36 16 5 8 9 6 10 7 11 8 13 16 12 23 24 14 25 15 26 17 18 27 28 29 15 30 19 31 20 32 21 33 21 34 35 37 38 39 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 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 4.0889 -1.9576 -2.3918 -0.0263 1.2678 1.7823 0.7523 -0.347 -0.9186 2.0149 3.1068 -1.9376 0.8503 3.3263 3.8659 -1.6201 -3.299 -1.5181 -4.241 -2.46 -3.8214 3.4828 -1.3846 -0.3325 1.5545 3.5449 1.8889 0.4532 0.2994 4.8879 -3.6417 -0.4645 -5.301 -2.1334 -4.5547 -2.8323 4.229 2.6283 3.2233 -2.1654 3.2361 2.0947 0.4337 0.1361 1.2613 2.243 1.7048 -0.4673 -1.0314 1.2217 -1.1192 3.5978 -1.0473 0.0607 2.3216 -0.9763 -1.865 -1.5794 -2.468 -2.3252 -3.2667 0.0826 -1.2507 -1.869 2.0746 3.8737 4.3548 3.6519 0.0306 -0.404 -1.9992 -1.4694 -3.0507 -2.7954 3.643 -4.0668 -3.6616 -3.0153 0.1663 -0.4806 1.4365 0.6519 0.2891 -0.3588 -0.3715 0.2569 1.3517 0.4826 -0.8377 0.4503 -0.9559 -0.0009 -0.6512 0.4819 0.7183 -0.6512 -0.1153 -1.4848 -1.2168 0.839 2.1756 1.8436 0.9882 -1.348 -1.1645 -0.2715 -1.9004 -1.0212 1.5758 -0.8749 0.0941 -2.3412 -1.8654 -0.3025 0.8848 0.2787 1.8731 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042059C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.9532 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18341899584297760799 11578080 2 17917135182740402657 116883 192 18413389830330416807 11725454 13 14187628970400970891 12293681 160 17478632546634315945 12422481 6 17982198650807890419 12553582 1 18338240469783214682 12715332 25 18050851018015394408 12788726 201 18201172008748031617 13004483 165 18340193124887272186 13083527 12 18125980892723697144 13140716 1 18266182734185088872 13911987 19 17611198434933970828 15042514 8 18120938295716462154 16752209 62 18341321207069784059 16945 1 18118702134295614896 17349148 13 18040988592552164024 17818456 19 17988097620705944953 20291156 8 18342176725615780391 20600515 1 15409231696412499211 20626108 58 17344339206088075831 21634736 98 18338805644286887845 22112679 90 18188761752375628776 221357 26 18262786497907996543 2255824 54 18049159161894138590 23114952 82 17824537710825994557 2334 1 18335713732149054872 23419403 2 17400863964710640280 23598291 2 17913223232433121519 23622692 118 18411413974082428150 238 59 17112679952846686311 25147074 1 18334585612060520704 2748010 2 16750161589023427704 394222 165 16958428319777508704 46194498 28 17535172660539664391 6338986 31 18340200886066989546 7164475 11 18409443661744954254 7471813 234 18340482391187612276 81228 2 18408597054660226017 90525 40 18341905043085285791 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 430.16 7.13 4.22 1.19 0.94 1.64 0.03 -6.06 1.2 -0.88 0.41 0.6 -0.15 -1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 22 25 23 11 21 19 24 10 15 8 13 3 14 12 4 6 7 16 9 20 2 5 18 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 -0.15 11 -0.15 12 -0.14 13 0.18 14 0.08 15 -0.15 16 0.81 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.28 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 4 0.05 5 -0.15 7 -0.18 8 -0.24 9 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 2 3 16 anion 5 4 5 6 7 8 rings 6 12 17 18 19 20 21 rings 6 5 6 10 11 14 15 rings 22 0 0 0 0 0 0 0 1 1