475100 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 9 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 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 3 4 5 5 5 6 6 6 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 23 23 25 26 27 27 28 28 28 29 29 30 30 31 7 26 19 56 24 12 13 14 18 22 24 15 22 25 10 11 15 32 12 33 34 13 35 36 37 38 39 40 16 41 42 23 17 43 44 24 25 19 45 46 20 47 21 48 49 22 50 51 26 27 28 29 30 52 53 54 55 31 57 31 58 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 19 3 18 20 47 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 -9.7216 -6.1097 7.9293 3.9683 -0.2004 5.6849 -4.7301 5.2045 -3.111 -2.2583 -2.3964 -0.8279 -0.9606 1.1837 -4.5259 1.9728 3.397 6.6691 8.0166 8.4869 7.4786 6.0406 -5.7142 4.361 3.8835 -6.6943 -6.0948 3.0134 -8.0591 -7.462 -8.4241 -3.1699 -2.7126 -2.2322 -2.3799 -2.9474 -0.3256 -0.8289 -0.9748 -0.4841 1.6426 1.2247 1.9252 1.5781 6.8022 6.2288 8.7413 8.6247 9.4535 7.7409 7.5163 -5.3605 3.2002 3.2465 1.9434 8.8071 -8.7969 -7.7789 -1.0546 1.7971 1.0256 1.9248 0.5169 0.3924 1.7073 -1.9232 0.1513 -0.0972 1.1478 -0.4963 0.7035 0.1488 0.571 0.0125 -0.3709 1.4807 1.0996 -0.2195 -1.3145 -0.9429 -0.1056 0.7639 -1.6235 0.7144 -1.2879 -2.8487 0.4485 -1.5874 -0.7337 -0.804 -0.8883 0.804 2.1475 1.2435 -0.5983 -1.4816 -0.2203 1.4772 0.9312 -0.7836 0.9441 -0.7521 1.8318 2.3068 1.889 -0.1154 -0.5058 -2.2141 -1.5938 -1.9606 -3.3605 -3.5454 -2.6391 0.7743 1.1154 -2.4988 -0.4413 0.9564 -1.9148 0.5292 -0.1507 0.1639 0.8171 0.2493 -0.1755 1.0793 -1.1027 0.7083 -1.394 -0.4483 0.1538 0.8462 0.5667 0.0951 -0.4947 0.0882 -0.1948 0.1108 -0.157 0.4166 0.4731 0.3746 -0.8085 0.5769 0.3105 -0.8919 -0.3419 -0.7168 1.6892 1.7068 -0.6484 -2.0466 1.6727 0.2243 -1.9873 -2.0083 -1.0666 -1.027 1.4246 1.5193 1.1263 -0.4763 -0.2655 1.1713 -0.3418 0.3745 -1.2555 -1.2403 1.5268 -0.2366 0.5083 -2.2494 0.7394 -1.3924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00073FDC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.5535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17418372506767411941 10299344 5 18343018886971410311 10391435 84 17240486939714441147 10595046 47 18340768148341493851 11135609 127 18263647428772720692 11315181 36 18411700977193433465 11456790 92 10447930580939945182 11497681 19 18410849997473444463 11524674 6 15626218044780602983 12013929 94 18340487867872651843 12082328 90 17989207014895336317 12089408 11 18342176652880664369 12664476 115 17967812761314716644 12838862 33 16081361985913315217 14118638 360 16660636302805038400 14142895 15 18335143128553174276 14251764 18 18410855464423135588 14251764 46 18410573993741392242 14444916 359 14764349340529342749 14856354 85 17560797762994117327 14933364 13 18341894082302483257 15183329 4 18410855447333009299 15419008 47 16081361968981620293 15461852 350 18343023302830624469 15728490 51 18409166641029501487 1577012 14 18341050727214788713 15840311 113 18411140264955202324 15849732 13 17894911841272501063 15980000 95 17676489445378690805 16120349 18 18186522129205917948 18335252 98 18408886230835155203 18365409 1 18263367052342468630 19301679 30 17273986740305429022 20105231 36 16128659651925372430 20771845 140 17131543944081900294 21095086 128 18413387631212345438 21150785 3 18408322189675119683 21315763 28 18343301452848838816 21360443 126 17895197740239898810 21772524 286 17487913207527764249 21781051 124 16558752359756278822 21792934 111 12179841732116717958 21792938 703 17968944218793286963 21792961 116 16415483723088747305 22224240 67 18113336414588858514 232437 2 18343019978742539918 23516275 137 17986974988964460695 24771293 8 17967819327338393973 335507 130 18060137656864819135 395649 100 18187084005254478819 4073 2 18113905987171237450 4325135 7 18342454850844969839 4625314 4 18409446990196759877 5758199 1 18334576836735531538 6057620 51 18409450284294452625 6081469 158 15647048245245271126 67123 10 18341894103761209504 9663363 56 16298382474354592637 9831232 110 18055918684599634630 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.16 31.4 1.88 1.05 11.92 0.65 -0.22 1.75 -4.49 -1.35 0.12 0.01 -0.18 -1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1288.314 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 142 105 153 4 102 181 132 72 95 12 104 175 130 139 106 69 147 174 141 131 159 37 119 107 180 26 78 52 112 14 94 66 75 83 21 23 157 183 170 74 9 164 116 148 123 121 71 45 31 81 3 127 100 108 77 176 47 56 160 122 152 154 8 30 70 167 64 128 10 73 93 34 46 82 84 101 156 125 103 133 44 79 2 161 134 155 7 158 113 145 182 140 90 42 49 151 138 166 11 50 48 177 118 16 86 61 59 117 6 58 89 19 20 80 173 27 143 88 179 13 68 172 18 76 65 169 28 92 149 178 98 136 33 41 162 144 163 109 135 24 60 91 126 96 53 43 150 97 85 120 110 51 38 165 171 129 29 63 32 114 168 35 39 40 55 36 99 137 17 57 15 146 87 54 124 22 62 67 25 5 115 111 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.19 12 0.27 13 0.27 14 0.27 15 0.11 16 0.14 17 -0.12 18 0.3 19 0.28 2 -0.02 21 0.06 22 0.45 24 0.62 25 0.03 26 0.14 27 -0.15 28 0.14 29 -0.15 3 -0.68 30 -0.15 31 0.19 4 -0.57 5 -0.81 52 0.15 56 0.4 57 0.15 58 0.15 6 -0.42 7 -0.41 8 -0.62 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 acceptor 5 2 7 15 23 26 rings 6 23 26 27 29 30 31 rings 6 5 9 10 11 12 13 rings 6 6 18 19 20 21 22 rings 6 6 8 17 22 24 25 rings 31 1 0 1 0 0 0 0 1 1