71028542 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 39 17 4 5 7 18 6 19 20 8 9 21 10 11 22 12 13 23 24 25 26 27 28 29 30 31 32 33 34 14 35 15 36 16 37 16 38 17 1 1 2 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 1 1 1 1 2 1 2 1 1 1 1 3 4 5 7 18 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 4.4262 4.6779 -1.7716 -2.515 -2.1714 -2.297 -0.2605 -1.5211 -3.695 -3.0257 -2.776 0.4607 0.3997 1.8422 1.7812 2.5025 3.9429 -2.0874 -2.2392 -3.5947 -1.849 -1.2284 -1.7899 -1.8447 -0.4299 -4.1127 -3.9532 -4.1962 -2.8351 -2.684 -4.108 -2.7276 -2.1507 -3.8123 -0.0391 -0.1425 2.386 2.255 5.398 -0.1701 -0.4266 0.5349 -0.59 1.9611 -2.0274 0.3332 3.0829 2.1646 -3.073 -2.1198 0.1181 0.3637 -0.0662 0.1794 -0.0358 -0.2289 0.4908 -0.5578 -0.4072 2.0849 -2.2703 3.0043 4.0665 3.0583 1.9043 3.2091 1.5661 -4.0835 -3.0329 -2.9054 -3.1554 -1.5291 -1.7805 0.0932 0.53 -0.2322 0.2108 -0.3016 -1.306 0.9385 0.1896 -0.5821 -0.318 -0.0549 0.1301 0.502 -0.288 -0.9009 1.3976 1.3045 -1.0983 1.2505 -1.1522 0.0222 -0.0346 1.2396 -1.6439 -0.5485 -1.3598 -0.0851 1.5609 0.1439 0.4246 0.6903 -0.496 -1.0544 -0.5243 -1.9405 -0.8937 1.7527 2.0723 1.5005 2.269 -2.0248 2.1768 -2.1293 -1.3334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043BCF3E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.5154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17967526853161194386 11357001 24 18335426768177564803 11543360 7 18338245950667484100 12138202 97 18341610352689241469 12173636 292 18195238915071566197 12236239 1 17676770890326694757 12363563 72 18195525024560777175 12500047 106 18339917104523996908 12553582 1 18194128640387790383 12714826 92 18272661167943127219 13538477 17 18260543394564458009 13583140 156 17988910155662120394 13760787 19 18335703798063733406 14289901 80 18410290346144278400 15279307 12 18115020780070677443 15653759 3 18131349721854594978 15669948 3 18334571322081789353 15906896 17 18260833670593595211 16752209 62 18335125502244969439 16945 1 18340768143735621105 17539 30 18270104817042432679 18186145 218 14996290210676203330 18534176 82 18201436939458243237 19026448 4 18202562869978158224 19026448 5 18186520995323605748 20361792 2 18123471850249769087 20645476 183 18261671455272451717 20645477 56 18339362955011734792 20645477 70 16199585767532172060 20871999 31 18410567388572425125 21061003 4 16988570133829536402 21452121 199 18050279564042265263 22094290 60 18411985779835998406 22224240 67 18269846320563392097 23402539 116 18270106925660833061 23419403 2 17345174792006667625 23493267 7 18129945555438225384 23526113 38 17345472583295161798 23557571 272 18271802453894470768 23559900 14 18201154348538894458 23598288 3 18263098724412611863 23598294 1 18408316679616960843 6049 1 17988920115253508048 633830 44 14333137398950127188 6992083 37 17967820388058036076 7615 1 17822302313745548772 77492 1 17748820800351385224 81228 2 18410285948198097873 9709674 26 18200594700714009590 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.11 7.32 2.87 1.29 7.68 0.12 0.12 -1.69 -0.57 -5.2 -0.02 0.37 -0.33 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 681.733 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 199.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 23 16 20 18 17 26 22 4 25 15 24 11 9 3 21 5 19 8 7 14 6 10 13 12 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 15 1 -0.65 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.63 2 -0.57 3 0.14 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 7 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 3 1 2 17 anion 3 5 8 9 hydrophobe 3 6 10 11 hydrophobe 4 3 4 5 6 hydrophobe 6 7 12 13 14 15 16 rings 17 1 0 1 0 0 0 0 1 3