4791851 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 16 9 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 6 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 5 5 6 6 7 8 8 9 10 10 10 10 11 11 12 12 12 13 13 13 14 16 17 17 17 18 18 20 20 21 22 23 23 24 24 25 25 26 26 27 27 15 17 28 16 21 19 22 11 14 15 7 14 15 9 19 22 11 12 13 29 30 31 32 33 34 35 36 37 16 18 19 38 39 20 40 21 41 42 23 24 25 26 43 27 44 28 45 28 46 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 43 44 45 46 0.504 -8.3269 6.1199 -2.7862 3.1668 3.6181 2.2752 -2.5314 -3.8448 3.1114 3.3355 1.7195 4.18 4.1358 2.0252 5.4918 -0.5633 6.3641 -1.9853 7.5989 7.3986 -3.9477 -5.0747 -4.9452 -6.3138 -6.0414 -7.4101 -7.2739 3.2129 4.3096 2.6198 1.5865 1.5665 0.9371 4.0765 5.1863 4.0845 -0.1772 -0.5386 6.1441 8.5194 8.03 -4.0017 -6.4442 -5.9363 -8.37 -0.6458 2.2319 0.0871 -0.7094 -0.2052 -1.3025 -1.4549 -2.5273 -2.1095 2.1324 0.6324 2.4151 2.6536 -0.5456 -0.7855 -0.1514 -1.641 0.0467 -1.6824 0.4292 0.439 -1.046 -0.2018 0.8925 -0.4653 1.7134 0.3555 1.4448 2.6655 0.4442 0.284 3.498 1.9828 2.0839 3.7408 2.4794 2.2429 -2.6653 -1.2291 -0.0675 0.6684 0.6628 1.1344 -1.3089 2.5616 0.1467 0.7444 -0.7556 0.7575 -0.3215 0.3841 -1.4385 -1.1562 0.9572 1.0656 1.3057 1.5675 0.7362 0.3427 -0.4976 -0.0536 -0.4269 -0.3381 -1.4763 0.1496 -0.9001 0.4606 0.3032 0.0312 -0.8309 0.6252 -1.0958 0.3603 -0.5001 2.259 2.0206 2.3214 0.6218 -0.2562 1.4238 0.2399 0.7299 -0.6655 -0.3809 -1.353 -2.5288 -1.4125 1.308 -1.3141 1.2993 -1.7659 0.8233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00491E2B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.9659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 43.099 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17821731616203641315 10763959 59 18341895225148632964 12664476 115 18409729569655623497 12778500 126 17894624843236613314 12838862 33 17561074818534122994 13402501 40 18412260632078977949 14068700 675 12463568482982317651 14170010 4 17703792535656999736 14251764 18 16950566592726849039 14556957 393 16271939220191903281 14849402 71 15647632171502397846 15142383 8 18411417324356950264 15183329 4 18273217482277480689 15461852 350 18341611555860820671 15537594 2 12973880446440958658 16989713 51 18129100212050932775 18335252 114 17846778494757016028 19377110 9 14562522990155245221 21033648 29 18339633555478957202 21150785 3 14189575234841838286 21223535 225 17702678657079295873 21585482 111 18193274097464813957 21709351 56 17988641964618660982 21792934 111 18131061633809903840 21792961 116 18270689675851072334 22956985 138 9869824925937132396 23559900 14 18060136574121766354 23569917 315 8502110573659528440 3633792 109 16630530613405607579 4340502 62 11169906204728090440 54039377 194 13542455498093988533 5758199 1 16153712037650043946 59682541 35 7853566899050935366 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.16 24.19 2.4 1.25 15.31 0.79 0.04 10.1 5.12 1.46 -0.33 -0.8 0.08 2.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1156.047 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 24 4 71 60 125 121 124 113 123 111 58 116 105 50 7 19 81 5 130 132 9 42 48 43 44 136 141 17 102 142 83 91 35 109 86 119 95 3 21 13 14 85 79 57 135 40 100 134 82 118 62 96 64 131 46 92 12 117 27 140 75 39 87 107 53 94 25 129 16 108 139 126 93 101 67 72 110 2 29 10 51 41 32 63 49 78 88 122 77 26 138 56 69 34 104 80 128 15 103 112 73 115 37 76 97 38 22 70 114 36 99 106 59 52 137 33 65 98 8 74 54 127 30 11 120 66 90 133 89 45 28 31 68 20 61 84 18 23 47 55 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.29 11 0.26 14 0.19 15 0.24 16 0.14 17 0.41 18 -0.15 19 0.3 2 -0.19 20 -0.15 21 -0.01 22 0.43 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.28 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.05 6 -0.34 7 -0.34 8 -0.34 9 -0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 3 10 12 13 hydrophobe 3 5 6 14 cation 3 5 7 15 cation 5 3 16 18 20 21 rings 5 4 8 9 19 22 rings 5 5 6 7 14 15 rings 6 23 24 25 26 27 28 rings 28 0 0 0 0 0 0 0 1 1