53301280 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 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 13 13 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 27 27 27 28 28 28 30 30 30 31 31 31 32 32 32 14 28 14 16 26 31 29 32 29 9 16 17 9 10 13 14 11 33 12 34 35 12 18 19 15 20 16 22 24 36 37 23 38 21 39 25 40 23 27 26 41 42 29 43 44 26 45 46 47 48 30 49 50 51 52 53 54 55 56 57 58 59 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 13 10 14 2 1 9 7 8 11 33 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 52 53 54 55 56 57 58 59 0.2924 1.6647 1.5076 1.0721 3.244 4.0728 0.3799 -0.3903 -0.5714 -1.7887 -2.0177 -2.7094 0.017 0.6545 0.5491 0.8416 0.7988 -2.6856 -4.07 -0.0999 -4.7435 0.8944 -4.0557 2.0289 0.2462 0.7334 -6.2079 1.2017 3.2369 0.6614 0.9018 4.3409 -0.4909 -1.9181 -2.0391 -0.0316 1.0258 -2.1685 -4.592 -0.4587 1.3027 -4.5861 1.8258 2.301 0.1129 -6.7728 -6.5108 -6.4825 1.3044 2.1803 1.3337 -0.326 0.5363 -0.1506 1.5463 1.2187 5.2897 4.3131 4.2418 -2.2826 -0.43 0.8174 5.077 -1.1957 -1.5288 -0.8209 -0.3387 -1.1568 -0.4553 -0.8831 -0.4988 1.1008 -0.9932 1.4776 0.474 -1.9016 -1.0127 -0.2404 2.0885 -0.3582 2.8165 -0.7406 -2.6328 3.417 3.7827 -0.0803 -3.0264 -1.7316 -4.4278 6.0088 -0.3241 -2.235 -1.3795 0.3838 -2.6034 -1.481 -1.3214 0.0466 1.8328 3.1202 -0.8382 -3.1063 -3.4456 4.1088 -1.0065 0.6381 0.3526 -2.5338 -3.07 -5.0258 -4.3991 -4.9259 6.1017 5.7668 6.9885 -0.8587 0.5494 0.0138 2.1315 2.2751 -2.5436 -0.0208 -0.3206 -2.4473 -1.3537 1.0109 -0.3029 1.6973 -0.6392 0.5152 0.7282 1.8761 -0.515 -1.5684 -2.2398 -1.8467 0.4911 1.7249 -0.7248 -0.7631 -1.8857 -1.7174 1.4752 0.2272 -0.7914 2.9488 -1.5776 3.1383 1.0466 -0.0284 -0.112 2.2715 2.3509 -2.3741 -3.2264 -2.7486 1.3984 2.7189 -1.7243 -2.8301 -0.7491 -2.4007 2.2998 -0.6469 -0.022 -1.7593 3.9221 2.4576 3.7597 3.6109 2.1712 1.3356 1.8985 0.674 -0.1335 -0.6867 1.0064 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D502000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.3988 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18127102287779779802 11297750 10 17395610588621778938 11421498 54 18115877286975979995 11578080 2 17129572436994022602 11582403 64 17762598991149970589 12156800 1 17549527523231528819 12788726 201 17977952280481378829 13004483 165 17985828138111280879 13149001 5 18117291443460068826 14028597 1 17898303705357230450 14068700 675 17463105982277302842 15664445 248 18341039761946776666 17980427 26 17901633241366994861 1813 80 18272364235653522195 20600515 1 18186809075854529238 20691752 17 18058742298888757883 22149856 69 17131261503106800647 23419403 2 17901978505166584075 23559900 14 17917982911344345087 3493558 16 16916513544998995240 376196 1 17835787965737073321 550186 7 16962948459270564449 57527452 28 16950555572273122498 6086070 43 18193254344856453005 9981440 41 17406546386852908761 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 618.35 6.58 5.65 3.02 9.66 8.5 -0.88 -2.28 3.91 -5.71 -3.68 -1.52 -3.24 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1346.342 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.3 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 33 35 9 32 17 29 8 24 15 26 28 23 38 37 7 14 3 13 12 11 4 16 6 36 21 30 5 10 22 20 18 2 25 31 19 27 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.43 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 0.66 15 0.09 16 0.54 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.06 25 -0.15 26 0.08 27 0.14 28 0.28 29 0.66 3 -0.57 31 0.28 32 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 45 0.15 5 -0.43 6 -0.57 7 -0.66 8 0.2 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 8 9 10 11 12 rings 6 11 12 18 19 21 23 rings 6 13 15 20 22 25 26 rings 6 7 8 9 13 15 16 rings 32 2 2 0 0 0 0 0 1 1