145659 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 12 13 13 14 15 15 16 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 10 11 23 14 24 17 25 12 20 26 21 27 9 11 12 15 13 16 14 16 18 19 17 17 28 29 20 30 22 31 21 22 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 0.0891 -4.0052 -5.4257 -4.1168 -1.6426 5.134 6.4028 -1.934 -1.2772 0.8476 -3.3288 -1.1328 2.3041 -4.0629 -2.0137 0.3326 -3.4071 3.0473 2.9454 4.4229 5.0596 4.3208 -4.2805 -6.1166 -4.4081 5.2698 6.976 -1.5043 0.95 2.5583 2.382 4.7476 -4.6079 -5.0868 -3.3924 -5.8998 -7.1902 -5.8424 -3.4828 -5.0054 -4.985 4.2883 5.7846 5.8667 6.5814 6.8716 8.0492 0.5752 -1.9606 0.3541 2.7592 -3.0692 0.3842 0.2833 -0.7444 0.47 -0.577 -0.7919 -1.9699 -0.3513 0.387 1.647 -1.8034 1.6038 -0.0863 -0.4008 0.1278 0.0774 -0.1867 -2.3402 0.1642 3.4826 1.7509 0.2148 2.5955 -2.6893 -0.0453 -0.6047 -0.2406 -3.3834 -1.7209 -2.2502 0.9826 0.1575 -0.7939 3.8014 2.8723 4.3713 2.1914 2.3215 1.7916 0.9982 -0.7851 0.403 -0.2791 0.2228 -0.0469 -0.4269 0.2851 1.9692 -0.5018 -0.0221 -0.2141 -0.1391 0.0354 0.1172 -0.2303 -0.1008 -0.3502 0.0433 -0.2932 0.9226 -1.4707 0.8359 -0.4043 -1.5575 1.5694 -1.2791 0.7671 2.3538 -1.806 -0.5009 0.1419 1.8937 -2.3783 -2.553 1.5711 1.9743 2.2033 -1.9728 -1.072 -1.7318 1.2574 1.4518 0.4971 2.556 1.5744 3.269 -2.4619 -2.2407 -1.6965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000238FB0000000B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.5803 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 10319926 262 18339066152129948426 10411042 1 17904210570271085347 10670039 82 18335988562869654084 10912923 1 17312820494212591272 11315181 36 18041006162973143716 12107183 9 17826503367360631034 12166972 35 13686294678159461474 12236239 1 17385725829069749854 12390115 104 18270970033598313241 12403259 415 18131071550119165594 12596602 18 16805605888651260864 12616971 3 16370719331434706258 12788726 201 17606131820459671570 13140716 1 18047759488072057251 13402501 40 18130496505264162696 13533116 47 18341890732750601878 13540713 5 18051119299870423247 13782708 43 17989211456092364366 14341114 328 17458343026859309674 14739800 52 18268128912325444704 15131766 46 16009890500693701654 17844677 252 17346884437930156528 18681886 176 18188218710312938700 19377110 9 17530690913151851648 20511986 3 17385990802080242311 20645477 70 16702308914832451326 21033648 29 18060411422464871696 21792961 116 17845671283249793942 22122407 14 15936422112814774357 22182313 1 18269014041120368799 23557571 272 18341905108000113622 23559900 14 18341341020065326222 23569914 152 16192568503571621908 2916195 48 18130496479209301168 34797466 226 17346595296172857388 4015057 19 16415477190259153354 469060 322 18190483673816323107 5104073 3 18336542707617717099 5265222 85 18268723860877601438 5283173 99 18272652324848317880 7808743 9 18262805064155233636 90127 26 18060698386098621608 9981440 41 18261672576533424571 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.56 15.95 2.62 1.53 12.75 0.7 0.41 5.13 -1.55 -4.97 0.95 2.53 0.28 1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1116.895 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 11 1 6 9 4 13 10 14 12 5 8 2 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.16 10 0.05 11 0.08 12 0.47 13 0.03 14 0.08 15 -0.15 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.36 5 -0.57 6 -0.36 7 -0.36 8 0.09 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 1 8 9 10 12 16 rings 6 13 18 19 20 21 22 rings 6 8 9 11 14 15 17 rings 27 0 0 0 0 0 0 0 1 1