11954060 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 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 5 6 12 50 12 17 51 6 7 25 9 26 8 27 28 10 29 30 11 31 12 32 33 16 34 14 15 35 36 17 37 38 18 39 40 21 41 19 42 20 43 44 22 45 46 47 48 23 49 24 52 24 53 54 1 1 1 1 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 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 5 1 7 6 25 2 1 6 1 9 5 26 2 1 17 4 14 19 42 1 1 9 6 31 11 34 16 2 1 16 11 41 21 49 23 2 1 19 17 45 22 52 24 2 1 23 21 53 24 22 54 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 -5.6761 -1.9786 -2.639 5.5977 -4.9583 -4.4077 -5.5972 -4.6016 -3.205 -3.7412 -1.9377 -2.7524 5.0066 5.682 3.6847 -0.7937 4.8668 2.9482 4.5103 1.6786 0.5038 3.2483 1.6489 2.9126 -4.5612 -4.4433 -6.2997 -6.1953 -3.9507 -5.1568 -3.3926 -3.161 -4.3802 -1.7429 5.6953 4.8399 6.6612 5.9013 3.8833 2.9976 -1.0305 3.9648 2.6958 3.6195 5.3385 0.9692 1.1943 1.9008 0.6718 -1.3311 5.0317 2.4761 1.4629 3.7262 -1.9461 3.6225 3.3453 -0.6266 -0.7067 -1.9026 0.4061 1.4329 -2.5624 2.0818 -2.1798 3.0676 1.4508 0.9144 2.1762 -2.8683 -0.1512 2.7115 -1.3338 3.478 -2.5652 -1.7251 -3.2542 -2.865 -0.4189 -1.9003 0.9172 0.0193 0.9395 2.2069 -3.432 1.3219 2.6138 -1.3133 2.1527 0.6392 0.4961 1.7439 3.0114 1.5038 -3.7303 0.3195 1.8745 3.3705 -1.8886 2.8394 3.8333 4.3463 -1.699 4.2603 -1.2575 -1.1296 -4.1199 -3.4276 -0.3078 -0.5364 1.6189 2.3669 -0.3629 0.3584 0.3774 0.9383 -0.1831 -0.147 0.0429 0.4331 -0.7817 0.4878 -0.5036 -0.514 1.2387 -1.7339 0.3827 -1.3977 -0.3479 0.15 -0.9051 -0.6742 -1.327 1.4431 -0.292 1.2123 1.6714 1.4823 -0.8093 -0.6806 -0.8598 0.6695 -1.2681 -1.499 0.219 1.1722 0.1801 0.0219 -1.1378 1.6455 -2.3956 -2.2971 -0.0535 -0.862 -2.3125 -0.7695 0.2818 -0.1671 2.8443 0.6187 -1.5341 -1.1239 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6678C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18341909501894225206 10864689 126 17472140574674402940 10939801 23 18192991750255833608 12596602 18 17531241798753531539 12978246 48 18410012147726545260 13561361 72 18336824170178763596 14251764 38 18338804407425802051 15001296 14 18262800812264126556 15419008 145 18336250268544262162 15961568 22 18412263943451193167 16067690 210 18113334193779283945 21315764 268 18122064200435671863 245318 6 17824842258287684086 24941158 1 14635452540428039164 325973 47 18193564590795867933 338550 245 18409169934878800076 3493558 16 18409174315523850363 373842 8 18335987574842195383 437795 96 17900534571485082125 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 15.23 5.73 1.35 0.76 2.27 -0.36 1.59 -4.09 1.28 1.54 -1.69 0.67 -2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 908.22 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 37 33 34 31 7 25 70 21 68 10 3 13 29 61 22 44 9 38 45 5 17 62 49 16 53 47 24 32 30 67 20 46 50 36 23 41 15 55 8 12 28 27 35 14 56 57 26 69 6 58 19 2 18 4 63 39 43 54 60 59 42 52 65 11 40 51 66 64 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.3 10 0.06 11 -0.15 12 0.66 16 -0.15 17 0.42 19 -0.29 2 -0.65 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 0.1 3 -0.57 31 0.15 34 0.15 4 -0.68 41 0.15 45 0.15 49 0.15 5 -0.05 50 0.5 51 0.4 52 0.15 53 0.15 54 0.15 6 0.09 7 0.09 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 3 2 3 12 anion 4 13 14 15 18 hydrophobe 24 3 3 0 4 4 0 0 1 1