70598593 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 19 20 20 21 21 8 9 10 30 18 19 18 6 7 22 23 8 10 9 13 12 15 11 14 18 14 24 16 25 26 17 27 17 28 29 20 31 32 21 33 34 35 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 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 2.1603 -0.6554 -3.8795 -3.2259 1.9899 0.7936 3.2828 0.9419 3.2969 -0.4927 -1.612 -0.1798 4.4963 -1.4553 4.5072 5.7043 5.7094 -2.9545 -5.2414 -6.0904 -7.0958 2.0265 1.9055 -0.0654 4.5055 -2.3048 4.5199 6.6405 6.6496 0.1945 -5.5514 -5.3244 -5.8723 -7.6777 -7.3553 1.5611 -2.3633 0.1217 -1.8975 -1.346 -0.4587 -0.5851 0.924 0.8045 -1.0141 -0.1976 1.7416 -1.2677 1.1796 1.5035 -0.5695 0.8156 -0.762 -0.3191 0.7759 1.353 -2.0716 -1.8767 2.8165 -2.3483 1.8421 2.5839 -1.106 1.3592 -2.8166 -0.5905 -1.2004 1.1145 2.144 1.051 -0.1781 0.0625 0.2151 -0.6763 0.1293 -0.0492 0.134 -0.1908 -0.0172 -0.0749 -0.2397 -0.3558 0.292 -0.3802 -0.0102 0.2989 0.148 -0.2678 0.239 0.7942 0.1271 -0.6928 1.0858 -0.4689 0.411 -0.5243 -0.1274 0.4221 0.1534 0.1682 -0.7768 0.885 1.8037 0.5874 -0.8815 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04353FC100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.6781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18337687385242825006 11089746 13 17632572760663038929 11578080 2 17344332604833611778 12236239 1 18273495684800367151 12403259 415 18261662732104417348 13140716 1 18264207096389198810 13167372 99 18341614772184520697 13533116 47 14332860244251548700 13583140 156 15123787409621268319 13862211 1 18408595981182398934 14251764 18 18412266155960405709 14790565 3 18409735062280562965 15048467 5 18131632279221125617 15142383 8 17676201338950556501 15196674 1 18338233872639354606 15527383 91 18410855464634496001 1813 80 17240204322265821836 19141452 34 18412543244942356447 19489759 90 15841556267108403099 200 152 18273209828645804302 20281389 69 18410011031562932865 21150785 3 13183014129459947913 21267235 1 18335704897881394242 21304253 13 18341612633217493272 21421861 104 18041548153708129250 21792934 111 18337095770851880160 23402539 116 18272364304225130831 23559900 14 18340762771570375368 300161 21 18060134357849725035 335352 9 18410856563982243102 34934 24 18411697686457440719 350125 39 18409167696990264477 4073 2 18041284377785126202 4340502 62 16298386846641784842 4463277 17 18408886230766492429 5104073 3 18336540633359405714 59755656 215 18341055116238718518 6328613 192 18342460361188115297 7495541 125 13768214921114482983 9709674 26 18410294710010970606 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.69 14.86 1.89 0.69 12.79 0.25 0.02 -3.63 2.81 -0.12 -0.13 0.23 -0.01 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 896.79 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 5 8 4 7 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.17 10 0.08 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.63 19 0.42 2 -0.53 20 -0.29 21 -0.3 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.45 33 0.15 34 0.15 35 0.15 4 -0.57 5 0.29 6 -0.14 7 -0.14 8 0.08 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 21 hydrophobe 1 4 acceptor 6 1 5 6 7 8 9 rings 6 6 8 10 11 12 14 rings 6 7 9 13 15 16 17 rings 21 0 0 0 0 0 0 0 1 4