25138029 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 25 25 25 17 25 24 9 10 26 8 13 28 10 13 13 23 24 41 42 11 15 14 16 20 12 27 18 24 17 29 19 30 21 31 22 19 32 33 23 34 22 35 36 37 38 39 40 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 2 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 2.6707 2.2214 -1.6364 -2.3105 -1.9534 -4.1841 3.7192 -0.9893 -0.2382 -2.4965 0.0468 1.3532 -2.8419 0.531 -0.7191 0.3815 1.9197 1.6234 0.5872 -3.855 1.7704 2.5395 -4.6588 2.4343 4.085 -2.0998 -0.1509 -3.0259 0.0804 -1.5175 -0.2052 2.6114 0.7964 -4.2802 2.252 3.6125 -5.7395 4.5232 4.4943 4.3694 3.9799 4.4902 0.946 -0.4892 2.6098 -2.0655 0.25 -0.6606 -2.0929 -2.5573 2.7341 1.4844 -1.8327 -2.3192 -0.762 1.7662 -3.7685 3.8255 1.89 -3.5303 -4.255 1.7233 3.9492 2.9815 0.6018 -1.5635 1.135 3.4563 -0.9147 -2.7744 0.9264 -4.3422 4.5867 -3.968 -5.1982 2.7186 4.7993 3.1393 0.6897 0.291 1.1084 2.045 -2.9585 -1.5869 -1.3252 1.6427 0.027 -0.0517 -0.013 0.0314 0.9767 -0.0998 -0.0109 0.0282 0.489 0.4409 -0.009 -0.657 -0.7368 0.5977 -0.6946 -0.1961 -0.785 0.0715 0.5602 -0.0861 0.0713 1.0539 -1.3254 0.3493 1.0325 -0.1826 -1.1763 -1.2005 1.1056 -0.2717 -1.2815 0.1029 1.0348 -0.0771 0.1034 -1.8681 -0.3098 -1.8646 0.5226 1.4014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017F936D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.6125 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 16245756189481920961 10498660 4 17182497296348354943 10693767 8 17051886817192796495 1100329 8 18338231686875521384 12038231 1 16897645689000050236 12553582 1 18122917421210652733 12633257 1 15886304573081415362 13122387 1 17762056540784919444 13140716 1 18408884001615143131 138480 1 18267023843389879413 14363568 33 18267047027322812563 14725015 67 16394352573691030858 17093844 170 17328574030163474394 18336668 15 18040995082168412524 19591789 44 17978238476102050827 19930381 70 18338798901594064133 21421861 104 17977409160429542641 21796203 349 18048631185922966368 22113638 7 18339349803779371270 23558518 356 17616535494012425485 57091435 65 18335420192287300578 58250162 1 18194954365119493032 6287921 2 17547579180369393650 6443956 14 18121493549442280493 81228 2 17326056152915159449 9709674 26 14158605754325545627 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.84 6.47 6.38 1.02 2.83 3.02 0.03 -1.95 -0.92 -3.01 0.47 0.33 -0.92 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1036.811 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 86 56 95 23 54 59 39 71 29 67 40 30 85 93 75 2 78 65 46 91 87 25 26 44 17 50 81 9 73 79 45 15 77 43 88 61 52 42 16 74 47 82 53 34 7 32 51 48 10 37 62 31 3 66 21 4 19 68 28 36 69 49 33 80 90 60 64 72 58 41 24 84 38 92 70 35 8 55 83 89 11 22 63 27 57 5 13 94 18 12 76 6 20 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 0.41 11 -0.15 12 0.09 13 0.72 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.54 25 0.28 26 0.4 27 0.15 28 0.4 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.6 41 0.37 42 0.37 5 -0.62 6 -0.62 7 -0.8 8 0.1 9 0.1 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 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 4 4 5 6 13 cation 6 5 6 10 13 20 23 rings 6 8 11 12 15 18 19 rings 6 9 14 16 17 21 22 rings 25 0 0 0 0 0 0 0 1 18