2136878 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 9 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 11 12 12 12 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 30 30 30 31 31 31 29 17 30 18 31 7 11 12 6 10 13 8 14 10 15 10 11 13 32 16 33 34 19 17 35 18 36 20 21 18 22 23 24 37 25 38 27 39 28 40 26 41 26 42 43 29 44 29 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 43 44 45 46 47 48 49 50 51 -7.5693 5.2299 4.5014 0.5403 -0.7204 -2.1622 1.5726 1.2373 -1.1858 -0.1772 -0.7872 0.9143 -2.4223 2.9386 2.2082 1.1281 3.9152 3.5513 -3.7655 0.2131 2.2383 -3.972 -4.8636 0.4114 2.4366 1.523 -5.2531 -6.1446 -6.3393 5.9135 4.8897 -1.4887 0.0947 1.7595 3.2904 1.9295 -0.6795 2.9562 -3.1641 -4.7334 -0.303 3.302 1.6767 -5.4072 -6.9905 5.9116 5.4522 6.9495 5.6572 5.3094 4.0349 -0.6288 0.6521 3.0376 -0.6175 2.8702 2.6759 0.2805 1.5091 0.8299 1.8038 -0.2909 -1.8679 1.4949 0.0243 2.431 -2.9533 0.9442 2.1421 0.9405 -3.1142 -3.7814 -0.4448 1.7879 -4.1209 -4.7881 -4.9577 -0.9733 1.2594 -0.1212 -0.0484 4.0249 -1.0255 -2.2001 -1.7538 -0.8934 3.3665 -2.5105 -3.6596 -1.1396 2.8667 -4.2578 -5.44 -5.7425 -2.0475 1.9223 0.535 -1.0263 -0.2008 4.657 3.5533 4.6524 0.3423 0.5635 -0.6491 0.9367 -0.8191 -0.8089 0.5478 -0.0776 0.0939 -0.2993 0.6901 1.5918 -0.2974 0.75 -0.4777 0.5735 0.3499 -0.2609 -0.1304 -0.4589 0.6772 -0.1688 0.0701 -1.4038 -0.2679 -1.3083 -0.0095 0.2296 0.1899 -0.4731 0.3043 1.0646 2.2458 2.2797 1.2105 -0.9554 -0.5613 1.4833 -0.3725 0.1089 -2.2105 -0.1935 -2.0432 -0.0516 0.3856 -1.3992 -0.6439 -0.1583 -0.1505 1.1984 0.5761 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00209B2E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 140.1069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.09 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18192993717440486989 10906281 52 17968957347975300553 11014199 57 17764589815775827688 11135926 11 18410847768538002429 11181472 205 18269556049667926721 11421498 54 17988929933585858745 11445158 3 17606119722185145317 11488393 25 18266471918322718986 11719270 70 18410849971476442811 11963148 33 18333724745827769019 12236239 1 18341897424420457889 12293681 25 17896907394562873659 12788726 201 17761479697187724506 1361 2 18409449227716471752 13692114 37 18268135647172359203 14028597 1 17632024060973003321 14040221 310 17194602322977273004 14790565 3 18338516464218131721 14863182 85 18335706026534601303 15927050 60 18269837669644799910 16728300 4 17607215712229739306 17909252 39 18197220235061813202 18681886 176 18336541711639380864 1979834 28 18269823259918264923 20028762 73 18412261757217621030 20771845 140 18201710765198563219 21197605 99 18262242234998999691 21344244 181 18200892750359652470 21344244 246 18269563741432114758 21521721 280 18268717271611980617 23559900 14 18049150082581304929 23929065 36 17333633373343720728 25019877 29 18337110180462026964 38695281 34 18412262869466873207 4017518 198 18342749550632861326 4280585 95 17544184983395418442 4461854 278 18122925380360864723 46194498 28 18194399992221490903 5265222 85 18265343970317622460 5776283 40 18339379534587220510 59755656 215 18261396619798111939 6669772 16 18342182189315185462 6700243 42 16620413758354638510 9658208 31 18055067920508334792 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.01 12.94 6.14 1.01 18.05 7.12 0.02 -7.02 0.64 -8.39 -1.96 -0.41 0.63 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1346.468 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 5 11 8 10 7 3 6 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 0.35 11 -0.05 12 0.51 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 0.08 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.36 30 0.28 31 0.28 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 24 25 26 rings 6 19 22 23 27 28 29 rings 6 4 7 8 9 10 11 rings 6 7 8 14 15 17 18 rings 31 0 0 0 0 0 0 0 1 1