67448389 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 55 56 57 58 59 60 61 8 8 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 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 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 21 21 22 22 23 23 24 25 25 26 26 27 27 28 29 30 30 30 31 32 32 33 33 34 34 35 12 46 19 30 15 20 23 9 15 41 20 24 25 31 57 31 34 10 12 36 11 37 38 13 14 39 40 17 42 18 43 16 20 21 19 44 19 45 22 47 24 48 26 27 49 28 29 28 50 29 51 52 53 54 55 56 32 33 58 35 59 35 60 61 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 9 5 10 12 36 3 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 55 56 57 58 59 60 61 -6.7611 1.3659 -3.2053 -0.9516 -4.1265 -1.0578 4.573 4.8931 -4.7769 -4.2462 -2.7488 -6.292 -2.2056 -1.9092 -3.387 -2.8057 -0.8229 -0.5265 0.0166 -1.6219 -3.4523 -2.9031 0.415 -1.7149 3.1769 1.2539 0.957 2.6347 2.3379 1.8537 5.3709 6.609 7.4083 5.698 6.9514 -4.5622 -4.5141 -4.7382 -6.7998 -6.5607 -4.2035 -2.8507 -2.3183 -0.4682 0.1227 -7.7236 -4.3981 -3.3927 -1.2461 0.8368 0.3248 3.2772 2.7367 1.6031 1.5185 2.9461 5.1047 6.9586 8.3852 5.2952 7.5573 0.0414 3.1783 -0.5893 -1.9787 0.1465 -3.5515 -1.3455 0.8502 1.3222 2.5962 2.7516 1.2102 3.4329 2.2138 -0.7182 -1.8923 3.5766 2.3574 3.0389 -2.4824 -2.434 -3.5338 -1.8228 -4.0505 -1.5068 -2.2333 -1.2544 -2.0753 -1.0965 3.8865 -0.4031 -0.8292 0.09 1.7159 1.3888 1.3708 2.5982 3.479 2.0794 1.1315 -0.0036 3.8535 1.6824 4.1163 1.9354 0.005 -2.046 -3.977 -4.9087 -2.6765 -0.9114 -2.3983 -0.6577 3.3695 4.9292 3.9014 -1.9331 -1.8448 -0.2052 2.7155 2.122 -0.6476 0.051 -1.6198 -1.2089 0.3765 0.4815 -0.7428 0.1042 -0.1638 0.5121 0.3896 0.0148 -0.6997 1.3651 -0.412 0.2883 -0.8133 1.2515 0.1622 -0.1242 1.3937 2.0435 -1.0933 1.5524 -0.86 -2.1294 0.0595 -2.0127 0.1761 -1.0878 -0.0654 0.3876 1.0583 0.7606 1.2524 -1.2387 1.5776 0.0832 -0.4158 1.074 1.3771 -1.4666 2.2202 -1.6847 2.0138 -0.5135 1.7603 2.903 2.0226 -3.0295 0.8741 -2.8279 1.0868 -2.0204 -1.0874 -1.0147 -1.3797 0.2334 1.4291 0.8858 1.7724 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04052E4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.5552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.109 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18264187176868944106 10256941 240 17391062639125213228 10675989 125 17327732899416243229 10838868 158 17536886833452869328 10864689 126 17907866102640449644 12128747 34 18051984623848596670 12422481 6 18199487595789464576 13402501 40 18271805696383561601 13561361 72 18411415082400222752 14394314 77 18271811155889220073 15001296 14 18261959669264424844 150020 26 17764877179057710440 15274700 208 16629103573064741000 15444296 7 18060134384521544941 15968369 153 18202286952082980653 16067690 210 18334285453759736928 16112460 7 18056771935360012137 21133410 221 18057017290179020824 21792965 270 18263371463632071225 3383291 50 18408327705157199659 354706 109 18267845230153113072 373842 8 18266179607348871524 4144715 1 18189906494763376394 42626532 9 18120970268086873602 463206 1 18409175423757970032 469060 322 17824843148079416309 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 676.88 14.86 5.68 1.6 18.93 1.02 -0.18 3.48 3.85 -3.96 0.7 0.22 -1.04 2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1463.34 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 27 123 75 93 63 25 12 132 126 136 21 65 117 15 109 85 71 102 103 20 28 119 121 91 77 69 116 104 100 23 7 60 118 22 113 37 74 133 56 89 3 72 29 17 87 95 58 64 115 90 139 6 67 82 138 111 73 83 53 68 42 4 86 125 46 134 31 62 43 45 120 54 51 106 122 36 34 59 129 108 124 80 105 66 110 5 48 19 10 26 98 32 14 24 131 97 79 13 49 55 112 39 135 41 84 92 52 18 8 70 76 9 81 33 107 137 47 99 141 11 78 35 38 16 40 130 101 96 44 114 88 128 57 2 140 127 94 61 30 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.68 10 0.14 11 -0.14 12 0.28 13 -0.15 14 -0.15 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.39 21 -0.15 22 -0.15 23 0.08 24 0.16 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.41 32 -0.15 33 -0.15 34 0.16 35 -0.15 4 -0.17 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 57 0.4 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 7 -0.6 8 -0.62 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 6 11 13 14 17 18 19 rings 6 23 25 26 27 28 29 rings 6 6 16 20 21 22 24 rings 6 8 31 32 33 34 35 rings 35 1 0 1 0 0 0 0 1 4