1783 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 17 17 16 8 8 7 7 7 7 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 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 29 26 27 12 19 17 28 28 12 13 14 11 13 24 25 28 48 49 11 15 16 30 12 17 18 31 32 33 34 35 36 37 38 39 40 20 21 22 23 24 41 25 42 27 43 26 44 45 46 29 29 47 1 1 1 1 1 1 2 1 1 1 1 2 2 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 2 1 1 1 2 1 1 1 1 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 6.56 3.8277 1.236 -2.418 -4.6072 -0.8924 -0.5822 -4.2083 -3.1562 1.5541 0.4543 0.2601 -1.3759 -1.53 1.1027 2.3539 -2.643 -2.4702 2.7257 -1.9999 -3.7956 2.697 3.9202 -2.9053 -4.6207 5.086 3.8628 -3.493 5.0573 2.273 -2.0337 -0.7549 0.4107 1.9627 0.5885 1.7239 3.2065 2.7372 -3.0137 -3.4085 -0.9809 -4.2043 1.7723 3.947 -2.5974 -5.6706 5.9665 -3.8341 -2.2192 -0.9363 1.7411 -1.8888 2.9674 3.2736 -0.2035 1.3655 -3.9232 5.0469 0.6389 0.4664 -0.4809 0.9332 -0.9245 0.5454 1.9479 1.5625 -1.9773 -1.0266 -3.2558 -1.6559 -0.09 -1.2886 -4.1887 -2.6603 -0.6138 0.5848 3.7175 0.3231 -0.1774 -0.2291 -1.3797 1.3562 0.6053 -0.4038 2.8264 1.9928 2.0137 1.2219 1.3774 -3.5563 -0.6733 0.1155 -2.0183 -5.2098 -2.47 0.8498 5.7512 5.3659 -0.693 3.1137 -0.0188 0.1087 0.7515 0.1649 -1.376 -0.2396 0.5599 -2.367 -1.403 -0.4669 -0.4214 1.2457 -3.8443 -2.1649 0.0044 0.7241 0.4441 0.483 0.4914 1.4773 -0.227 0.0035 0.0115 0.1351 1.8394 0.4955 1.1682 -2.2433 1.9225 1.8734 -4.0973 -4.5194 -4.0305 -2.3427 -2.8506 -1.1411 0.9703 -0.7582 0.6853 0.6864 2.0128 -1.0337 -0.1962 -0.1856 1.4503 0.8312 0.3381 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000006F700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.5303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18119533137837646210 11377469 6 17676209121193958747 11445158 3 16342571954022693056 11552529 35 18335973216808852986 11578080 2 17916605145062821129 11582403 64 17700399287654272453 12553582 1 18122084240985235411 12788726 201 18191045550001500375 13009979 54 18115599290907123491 133893 2 16588601931760717124 13540713 5 17896341227509967004 13583140 156 17846215536287675630 13782708 43 18343869922785411910 14068700 675 18189329233493536886 14178342 30 18334574607653013218 15131766 46 15982552298977196241 15420108 30 17973159530902504545 17349148 13 17895190072979392122 17818456 19 18334580144271662919 17980427 26 17476626591016913013 1813 80 17460014383392162406 18222031 100 17896029000989734234 20600515 1 17912650395486532283 21033648 29 18048302358837507536 2132832 1 18042124413469353221 23419403 2 17321786044678950220 23559900 14 18411416237171542450 244849 19 17345493504038591573 25147074 1 17823156625278907180 3004659 81 17750792345044247503 3380486 145 17096634418990404028 4058900 60 17694227672736681217 463206 1 17901669598371650963 5895379 119 18335435546763722398 6009941 240 18128818548205462250 653340 110 18411695478786176595 9777508 108 18340480071926332641 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 572.73 10.98 5.01 2.42 7.68 2.97 -1.43 -2.91 3.49 -11.1 1.08 3.24 1.6 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1192.624 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 5 71 63 64 17 74 47 73 45 54 107 105 42 81 100 38 119 43 37 84 93 104 53 96 101 51 111 33 89 66 24 10 40 60 6 36 65 70 124 112 58 69 72 116 87 16 110 25 62 68 77 86 78 27 57 97 1 106 13 22 79 35 26 121 120 85 80 103 117 99 76 59 19 115 44 122 56 108 15 31 61 95 28 30 109 12 14 34 118 4 46 55 92 18 91 8 49 3 29 23 50 123 90 82 75 48 94 9 98 83 7 113 67 52 88 39 20 32 102 21 114 11 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 0.18 11 0.05 12 -0.1 13 0.01 14 0.4 17 0.46 18 -0.14 19 0.1 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.16 26 0.18 27 0.18 28 0.78 29 -0.15 3 -0.16 4 -0.43 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.37 5 -0.57 6 0.05 7 -0.57 8 -0.62 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 acceptor 1 8 acceptor 1 9 donor 3 10 15 16 hydrophobe 3 6 7 13 cation 5 6 7 11 12 13 rings 6 19 22 23 26 27 29 rings 6 8 18 20 21 24 25 rings 29 0 0 0 0 0 0 0 1 2