1068322 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 35 16 8 8 8 8 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 11 16 8 12 17 19 17 18 16 18 37 9 13 14 10 27 28 11 15 12 29 30 31 32 33 34 35 36 16 17 20 21 38 39 22 23 42 43 44 24 40 25 41 26 45 26 46 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 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 7.7324 -1.114 -5.0705 0.0326 -1.8707 1.5718 0.9046 -5.2206 -4.0585 -2.7496 -2.7035 -3.9005 -5.3226 -6.5443 -1.444 -0.4605 -1.1456 1.8251 0.3902 3.257 1.7039 4.1721 3.6222 5.5155 4.9655 5.9122 -4.2055 -4.0445 -4.0395 -3.8159 -4.3873 -6.0916 -5.5739 -6.5388 -6.7392 -7.384 1.248 -0.3932 0.4937 3.8805 2.9274 2.0076 2.4924 1.621 6.2404 5.2597 -0.2631 2.0151 1.5501 -2.3008 -2.7636 2.584 0.3334 0.2454 -0.677 0.0385 1.4137 2.2955 0.3438 -0.3145 -0.531 0.4332 -1.9383 1.3892 -3.6866 0.9879 -3.8841 1.8 -0.1824 1.4244 -0.5583 0.2452 -0.9723 -1.5924 2.6947 3.1402 0.6819 1.0689 -0.6253 -0.346 -1.3245 0.3304 -0.6216 -4.2822 -3.9964 2.7181 -0.8163 -4.9344 -3.2792 -3.5582 2.0609 -1.4756 -0.0275 -0.0626 -0.4175 0.3028 -0.8885 0.0596 -0.155 0.1843 -0.2664 -0.1957 -0.1153 -0.036 1.7149 -0.3545 -0.2234 -0.1573 -0.3135 -0.0492 0.2515 -0.0426 0.9773 0.593 -0.6737 0.5975 -0.6691 -0.0333 -1.314 0.3361 0.974 -0.7271 2.1721 2.0047 2.1595 -1.4503 0.0208 -0.0703 -0.1802 0.7327 -0.7941 1.0942 -1.2142 0.9582 0.5175 2.0194 1.0985 -1.1725 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00104D2200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.0138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336820996610084056 10050765 1 18193555559344658317 10906281 52 18058189356562395244 1100329 8 18339080522236010313 11036077 3 18408605868017779258 11135926 11 18410849976694979351 11524674 6 17418092131043918782 11578080 2 16952800667553181415 11646440 116 18202008732754732248 12236239 1 17603868909850018236 12592029 89 18408606928922012147 12788726 201 17703509870521109776 12838862 33 18337654374509199228 13140716 1 18122353634403143201 13402501 40 18342177756903556916 13533116 47 17704358741090149196 14028597 1 17845948333487140987 14251764 18 18201720669751824076 14617045 38 18408890624982233958 14790565 3 18410015433255779052 14866123 147 18338796835420240235 15042514 8 18265336303774462427 15183329 4 18413106160846944224 15849732 13 17822293504741315916 15927050 60 18411133649535129687 17859628 97 18407758144869197258 18608769 82 18337957895141928019 19141452 34 18342175621946127668 19591789 44 18338517434827525527 20028762 73 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520 18412538833942378478 6138700 20 18410293596801466380 6669772 16 18130511838160454694 7226269 152 18060702788303210088 9709674 26 18124312968249839726 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.4 16.05 3.41 0.88 10.6 3.66 -0.2 -4.28 -0.79 0.32 -0.54 -0.37 0.15 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1080.753 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 6 17 24 15 19 8 14 16 22 4 9 21 2 23 10 11 25 3 20 18 13 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.11 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.54 19 0.28 2 -0.08 20 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.11 3 -0.56 37 0.37 4 -0.43 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.49 8 0.28 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 8 13 14 hydrophobe 5 2 10 11 15 16 rings 6 20 22 23 24 25 26 rings 6 3 8 9 10 11 12 rings 26 0 0 0 0 0 0 0 1 4