53731622 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 8 8 8 8 8 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 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 22 22 22 23 23 23 8 11 14 22 18 23 21 41 21 7 8 15 9 10 24 25 12 26 13 27 16 17 14 28 14 29 21 30 18 31 19 32 20 20 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 6 7 8 15 21 30 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 -1.1148 4.2468 -4.5631 1.77 -0.3209 1.211 2.006 -0.1472 3.2315 1.5332 -2.2016 3.9843 2.286 3.5116 1.6498 -2.8373 -2.672 -3.9433 -3.7781 -4.4138 0.8881 3.7041 -4.0301 -0.078 -0.4454 3.6145 0.5876 4.9379 1.8611 2.6507 -2.4235 -2.2249 -4.1487 -5.2757 2.7623 3.6054 4.4185 -4.6442 -3.0065 -4.1086 1.3201 -1.0313 3.2074 2.2249 -4.965 -4.0671 -1.5235 -0.2828 -1.4489 -0.2708 0.8783 -0.3493 0.9021 2.0513 2.0632 -2.6683 0.6015 -0.6054 1.2962 0.0893 1.0401 -3.9367 4.3578 2.437 -0.7418 -2.4101 -1.1648 0.8899 0.9057 2.9158 -2.7036 0.7558 -1.3559 -0.1143 1.5772 4.6725 4.2033 5.1754 3.2069 2.8247 1.5361 -5.835 0.2674 -0.2568 0.8741 0.589 0.6761 -0.0368 -0.0957 -0.688 -0.7618 0.5158 -0.213 -0.8161 0.4616 -0.2044 0.5194 0.5853 -1.501 0.0957 -1.9905 -1.1922 0.6015 0.3898 2.1806 -1.528 -1.1215 -1.2481 1.0511 -1.337 0.9601 0.9455 1.5764 -2.1457 -2.991 -1.5786 -0.0723 1.4697 0.248 2.659 2.1396 2.7985 0.6445 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0333E12600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.7834 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18042710354229930814 10498660 4 18335973272464411405 10906281 52 18341344340465221582 10937287 8 18337388356755803060 11049842 53 16628842751804683719 11265709 11 17616530662422858210 12553582 1 17761208808878636959 12730499 353 18334296457529505439 12788726 201 17762318611168686110 13009979 54 17557136208263141171 13134695 92 17903344918857754551 13590594 115 17617660960217293906 138480 1 18049156662149260682 13878862 14 17900806173017664701 14466204 15 18265320738839297320 14713325 29 17618228746783996744 14848178 96 18339637944767482076 15142526 21 18410578422121933889 15842332 3 18058152948335519903 17868525 174 17687179786386465417 1813 80 17550667712353050271 19784866 34 18410293626940369796 21041028 32 17543916698036127922 21864079 5 18343306976356324249 22122407 14 17907596739756630009 22182937 141 18121785199069732916 2255824 54 18267576918945085655 22849341 161 17693103959105309347 23598291 2 18057876949252116639 23845131 108 18334019410680135531 283562 15 18121494928253733783 38570 142 18198931165180056412 3886686 26 17906131344180019570 474 4 18410569565983576905 56616090 278 18197799716391264295 633830 44 18343306967676439972 6442390 28 18263089970816075383 7615 1 17986371318804673519 7808743 9 17829326131621516876 84936 182 18342166765480827202 9981440 41 18264475347003304603 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 9.2 5.55 1.38 4.68 4.27 -0.04 -10.66 -1.04 -5.81 2.55 1.91 -0.4 -1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 940.881 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 186 121 34 71 15 117 147 166 192 120 167 116 174 65 60 24 197 28 172 145 84 23 189 36 179 130 12 97 59 196 92 93 200 6 198 101 91 165 103 81 163 190 173 151 153 86 156 184 13 51 7 112 61 180 199 55 155 150 129 168 177 10 17 29 194 30 181 107 5 137 131 133 8 122 169 188 42 191 149 11 49 144 138 54 187 126 106 85 195 58 87 119 41 115 135 182 146 89 170 175 98 99 9 114 183 39 45 124 127 47 140 31 44 193 157 62 176 1 108 102 3 136 27 113 33 25 123 4 68 82 80 50 154 95 100 67 37 143 158 26 141 88 56 77 22 21 139 73 53 64 40 105 128 132 104 16 164 69 76 171 32 18 109 46 38 20 52 159 14 125 185 90 178 74 35 43 160 79 48 162 75 57 78 19 134 72 142 118 111 161 148 110 83 94 63 70 152 66 96 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.08 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.71 22 0.28 23 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 41 0.5 5 -0.57 6 -0.17 7 0.03 8 0.42 9 -0.15 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 6 11 16 17 18 19 20 rings 6 7 9 10 12 13 14 rings 23 0 0 0 1 0 1 0 1 1