115212 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 52 53 54 55 56 57 58 59 60 61 62 63 53 8 8 8 8 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 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 29 29 29 30 30 31 32 33 33 34 35 35 36 36 37 37 38 20 14 19 19 23 13 49 21 55 22 56 24 57 26 58 25 30 61 31 32 15 16 25 15 17 39 40 41 18 42 43 18 24 26 20 44 21 45 22 46 23 47 29 48 27 30 28 28 31 32 50 51 52 53 54 33 34 34 35 36 37 59 38 60 38 62 63 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 13 4 16 15 25 2 1 14 2 15 17 39 1 1 19 2 20 3 44 2 1 20 1 19 21 45 1 1 21 5 20 22 46 1 1 22 6 23 21 47 2 1 23 3 29 22 48 2 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 52 53 54 55 56 57 58 59 60 61 62 63 -4.4179 -2.0016 -4.3392 -2.3531 -3.8008 -5.1553 0.2207 2.588 -0.5699 -2.8519 2.4873 4.7957 -1.5746 -1.4701 -2.2482 -0.157 0.0193 0.6354 -3.0956 -3.1384 -3.6241 -4.8986 -4.7351 0.8191 -1.6025 2.0251 2.2045 2.8069 -6.0411 -2.9641 3.0164 4.2668 4.4763 5.0797 5.2575 6.4643 6.637 7.2391 -1.5763 -3.2931 -2.3269 -0.2185 0.3818 -2.9511 -2.1457 -2.837 -5.7608 -3.9857 -1.857 -5.9077 -6.8268 -6.3885 -3.6037 -3.4349 -4.4892 -5.2216 -0.6051 3.4891 4.812 6.9576 -2.3531 7.2425 8.3134 -3.0352 -0.6534 -0.4945 3.9696 -4.6 -3.0435 -1.478 2.8723 3.9805 4.2695 -2.5378 1.6832 3.0522 0.6252 1.6871 2.9838 0.6575 1.7811 -1.0045 -2.5309 -3.2013 -2.5534 -1.0304 -0.4255 3.6237 1.78 -0.4132 0.688 -0.3459 3.7322 -1.5704 0.7156 -1.5444 -0.4413 -2.6347 -0.4284 -2.6178 -1.5168 0.8283 1.7345 1.3773 2.9449 3.911 -0.5718 -2.9255 -3.1096 -2.8242 -0.763 4.8034 0.7414 -0.5502 -0.6715 4.3965 2.7522 -4.7158 -4.012 -1.1885 2.6789 -3.5048 0.418 3.6316 -3.464 -1.5061 -2.5851 0.1378 -0.2193 1.2804 0.2323 2.2924 -0.9886 1.4445 -1.4387 -2.8273 -1.113 1.2107 0.5163 -0.2073 0.5728 1.0885 0.0549 0.6351 -0.7089 -0.862 0.4314 0.9777 1.0448 -0.3519 -0.8735 0.8438 -0.1497 0.4525 1.4386 -1.5265 -0.5798 0.6778 -0.3566 0.2509 -0.7577 0.4572 -0.5502 0.0558 -1.2821 0.2506 1.6262 2.1853 0.8536 -1.7059 -1.1085 1.1907 0.3578 1.8011 1.3505 1.4605 0.7028 2.4235 -0.9405 -1.6194 -0.4446 2.2331 -1.4056 1.7421 -1.2324 0.9274 -3.3658 -0.8616 0.216 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001C20C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.1661 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 18189320442086067784 10290309 65 17761503486431055195 10653451 467 18339085896368875013 1100329 8 17473827221180117930 11135609 12 18411422799897051024 11135926 11 17977663439815597508 11456790 92 17845393162600967883 117089 54 18192723447137108139 11991303 11 18043246834500418909 12107183 9 18059586784544141699 12422481 6 17988927798644071082 13140716 1 18270967950597190235 13540713 4 18270380751380125168 13690498 29 18336834104527829214 13782708 43 18409164390624881034 14415360 78 17835517120282810873 14675019 173 18040725775167127293 14790565 3 17332244706631080096 15064986 96 17417267514566889239 15131766 46 15336836556731206696 15361156 5 18411141363269168854 16110190 28 18201727279353194739 16993438 75 18269827632368889711 17686467 74 18334856152477932704 18608769 82 18341896325230213330 19301676 85 17262158026215440086 19315092 285 16772099483181845003 20739085 24 18050570939124730849 23559900 14 18128241312948617888 25223398 141 18261395486064026404 3380486 145 18343018934996921805 350125 39 18272090492050409136 4073 2 18269274574242186666 4409770 3 18263077730892186861 44802255 64 17535193245790302373 5080951 261 18263358092792080953 513202 73 18334864896023584267 613672 6 18191568951474443947 9555976 147 16773250603564047987 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 729.4 14.87 5.96 1.74 15.81 3.13 -0.73 -14.91 2.19 -6.55 -1.81 -3.1 0.23 2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1591.647 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 404 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 4 3 11 8 10 13 7 6 9 5 2 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.19 10 -0.68 11 -0.57 12 -0.57 13 0.34 14 0.42 16 0.14 17 -0.14 18 -0.14 19 0.56 2 -0.56 20 0.19 21 0.28 22 0.28 23 0.28 24 0.08 25 0.45 26 0.08 27 0.09 28 0.09 3 -0.56 30 0.34 31 0.4 32 0.4 33 0.09 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.68 49 0.4 5 -0.68 55 0.4 56 0.4 57 0.45 58 0.45 59 0.15 6 -0.68 60 0.15 61 0.4 62 0.15 63 0.15 7 -0.53 8 -0.53 9 -0.57 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 21 1 1 hydrophobe 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 6 13 14 15 16 17 18 rings 6 17 18 24 26 27 28 rings 6 27 28 31 32 33 34 rings 6 3 19 20 21 22 23 rings 6 33 34 35 36 37 38 rings 38 7 7 0 0 0 0 0 1 81