19150 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 16 8 8 8 8 8 8 7 7 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 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 11 16 13 17 24 19 39 18 19 24 11 13 14 12 18 31 20 37 38 12 29 13 30 15 19 16 17 32 33 34 35 20 21 36 22 23 25 40 26 41 28 27 42 27 43 44 45 46 47 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 11 1 8 12 29 1 1 12 9 11 13 30 1 1 20 10 18 21 36 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 0.0816 -0.4258 -4.5765 -4.0049 3.4438 -2.9848 -6.3191 -1.0986 1.9697 5.5645 -0.2813 0.7873 -0.3185 -2.2593 -2.5961 -1.6772 -3.9016 3.2211 -3.1023 4.2874 4.3434 3.5492 5.1869 -5.7873 3.6005 5.2379 4.4447 -6.3845 -0.7042 1.048 1.887 -2.0191 -1.7162 -4.55 -3.6942 4.0598 5.489 6.2831 -4.5912 2.8887 5.8024 2.9823 5.8918 4.4835 -7.3463 -6.5515 -5.7203 0.8888 -3.584 1.4906 -2.4484 -1.3839 -2.0399 2.1971 -1.4551 -1.4825 -1.4331 -0.7808 -1.8579 -2.5482 -0.9499 0.3498 1.3726 0.9652 -1.2734 -1.861 -0.8696 0.6362 1.2464 1.3668 2.0867 2.6331 2.7535 3.3866 2.5944 -0.8345 -2.4557 -1.353 1.5639 2.3195 0.236 1.7684 -1.3272 -2.4489 -1.2426 -3.0662 0.6689 0.906 3.126 3.3413 4.4665 3.0699 1.761 3.3368 0.6352 -0.5264 0.598 -0.2377 1.9481 -2.2432 -0.7443 0.2322 0.1612 0.1785 1.2243 0.9359 0.0873 -0.2592 -0.0819 0.5825 -0.5255 0.7435 -1.0477 -0.2688 -0.4226 -1.3772 0.3952 0.3521 -1.5189 0.2535 -0.7035 1.6295 2.2345 1.8182 -0.8443 1.6056 0.0337 -1.0225 -1.2436 -1.2399 0.2283 -0.5197 -0.7246 -2.0171 1.1615 -2.2634 0.8912 -0.8127 1.417 2.3165 2.0788 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004ACE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.4125 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.211 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18194955469396242552 10673678 19 18339929221196633137 12422481 6 17458349624129965581 12616971 3 18187072923879431362 12788726 201 17846510200903757264 13617811 41 17976245057209900253 13885169 86 18411143515591382345 14117953 113 18267867186109598668 14251764 38 18048318044400658660 14251764 75 18189911961908870228 144659 39 18343310270959802365 14790565 3 18411141329368106369 15840311 113 18335709291496054637 17810953 82 18334299755959127660 17980427 23 18266717178852237490 1813 80 13398636077965775802 18335252 114 18191016811905792276 19319366 153 18336824183121974123 20511986 3 18340758325678038724 20715895 44 18412262818380517624 21033648 144 17967805089817180870 21298829 104 18408884066536180524 21315764 119 17632022935971152710 21716022 299 15264820477462702214 22122407 14 18116443535665245233 23559900 14 18130508544431935494 249057 3 18340489955010298190 25147074 1 18337657681692097939 268830 7 18114732798339825810 2838139 119 18335698283241511461 3472631 163 18341896272872733669 3680242 22 18186794760686710704 397830 11 17604169076967493897 437795 70 15123239780027247753 5104073 3 18113896087218385458 57724786 102 17241057612420396732 5951187 136 18200607920919109628 6036956 94 17397554580724650620 633830 44 18334572443111062226 9981440 41 17612308955195468130 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.92 14.53 4.06 1.38 6.36 0.21 0.14 13.26 -0.36 0.35 0.46 0.34 -0.05 -2.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.848 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 39 22 32 19 43 33 40 10 20 38 16 3 15 21 34 12 36 23 17 18 31 35 41 2 13 6 30 25 29 37 5 9 27 4 11 14 42 24 26 28 8 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.45 10 -0.99 11 0.44 12 0.28 13 0.58 14 0.12 15 -0.28 16 0.37 17 0.42 18 0.57 19 0.71 2 -0.57 20 0.47 21 -0.14 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 0.06 3 -0.43 31 0.37 37 0.36 38 0.36 39 0.5 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.39 9 -0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 10 cation 1 10 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 4 6 19 anion 4 8 11 12 13 rings 6 1 8 11 14 15 16 rings 6 21 22 23 25 26 27 rings 28 3 3 0 0 0 0 0 1 2