59106779 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 35 7 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 21 9 11 37 10 18 38 11 14 13 14 18 28 30 9 10 31 32 33 34 35 36 12 13 15 16 17 19 39 20 40 21 22 23 20 41 42 24 25 43 27 44 26 45 26 46 47 29 48 29 49 30 1 1 1 1 1 1 1 2 1 1 2 2 1 3 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 1.0042 -2.64 0.873 -1.1793 -1.749 1.7663 5.3865 -1.2474 -2.0004 -0.1468 -2.3493 -3.2649 -2.9095 -0.9471 -4.4809 -3.8007 0.2937 1.8045 -5.3527 -5.0119 1.2511 0.5242 2.7243 2.439 1.7121 2.6696 3.6655 2.6967 3.6582 4.6111 -0.8151 -1.9592 -2.7745 -1.3316 -0.5865 0.3066 -3.1479 1.0809 -4.7852 -3.5573 -6.2939 -5.6869 -0.2096 2.7246 3.1981 1.8917 3.5949 4.3993 2.6369 2.2601 -2.0793 -2.8557 -0.2533 1.9135 -2.0472 0.8929 -4.0306 -2.8465 -3.6364 -0.7105 0.0777 1.4242 1.0483 -0.423 2.2443 1.5795 -2.0814 0.419 1.7541 2.1435 1.518 -1.3856 2.6459 2.0204 2.5844 -0.6041 -1.2771 -0.5436 0.2485 -4.6244 -4.6834 -3.2386 -2.256 -3.0836 -4.544 -2.5745 -3.0836 -1.4567 3.2931 0.037 2.4182 1.0856 -1.4343 3.0879 1.9725 2.9746 -0.0499 -1.2718 -1.5958 0.6 0.6868 0.8616 -0.0258 -1.3382 -2.5508 1.0134 1.6187 0.0287 0.3772 -0.3144 -0.4966 0.6276 -0.8111 -1.1842 1.1284 0.0127 -1.4945 -1.6811 0.2853 2.5027 0.7805 0.8165 3.0339 2.1908 0.1194 -1.9458 -1.2698 -1.9761 1.8285 0.4922 2.289 2.2553 -0.8096 -0.3863 -0.1236 1.6539 -0.6762 -1.3437 -1.8778 -2.2132 3.1792 1.8647 0.1761 4.1039 2.6044 0.6991 -3.0304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0385E5DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.0638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.993 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18339915996654855460 10290309 65 18263948612605500134 10675989 125 17974003942726922957 11370993 70 18114185185751704647 12156800 1 17970900300974660784 12166972 35 17827349986734519538 12422481 6 17911498107790909416 12788726 201 17341546145578818448 13149001 5 18271807955668397082 13617811 41 18040987420385204773 13726171 33 18041298624144401041 13965767 371 11963394076411874156 14040221 97 17622458551274934756 14114206 34 17986697920681484264 14932702 115 18265916785631347316 17093844 170 18336249202474662856 17492 54 18334870419815828396 20511986 3 16877937278454304540 20645477 70 17846487175520486689 20715895 44 17534896378009264901 20764821 26 18117836827308570183 20775438 99 17699818977575384223 20905425 154 17908151223864779794 22182313 1 18267018556280182067 22393880 68 18343294907555764573 23559900 14 18341039800665526173 238 59 17916855949688555826 238918 7 17554032634914319258 3052486 1 17897158233843316072 35225 105 15401560554135274090 4112364 45 15502919845491038069 469060 322 14939784349440412326 508706 21 18121776389944291094 9862522 239 17338417322428376418 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.44 8.87 4.35 2.5 4.32 3.38 0.43 -2.77 -6.97 0.19 1.64 -2.39 -1.34 2.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1285.85 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.2 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 21 11 102 47 15 54 38 110 60 51 55 87 58 49 2 14 33 63 59 73 98 6 122 92 32 106 46 67 43 42 121 5 10 104 115 75 44 78 79 8 117 68 111 133 85 95 84 7 23 56 80 116 77 129 52 62 57 19 125 50 109 30 13 72 48 71 39 24 3 4 74 93 20 65 34 124 40 100 25 81 17 16 112 82 18 26 76 134 28 64 131 83 36 29 9 89 31 119 86 69 94 126 101 70 66 97 90 27 22 88 61 123 108 137 132 130 118 91 114 135 105 120 37 127 45 99 41 107 35 113 128 96 136 12 53 103 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.11 10 0.37 11 0.41 13 0.31 14 0.62 15 -0.15 16 -0.15 18 0.41 19 -0.15 2 -0.87 20 -0.15 21 0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.07 3 -0.87 30 0.48 37 0.4 38 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.62 7 -0.56 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 2 donor 1 3 donor 1 7 acceptor 3 2 4 11 cation 3 3 6 18 cation 3 4 5 14 cation 6 12 13 15 16 19 20 rings 6 17 21 22 24 25 26 rings 6 4 5 11 12 13 14 rings 6 6 18 23 27 28 29 rings 30 0 0 0 0 0 0 0 1 6