82148 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 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 14 18 16 8 16 29 5 6 9 8 19 20 7 10 11 12 21 22 13 23 14 24 13 25 15 26 27 15 28 17 30 31 32 33 34 35 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 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 -1.4628 3.3981 3.6582 0.0274 1.4414 -0.9849 -2.3022 2.2991 -0.255 -0.7183 -2.5684 -3.3144 -1.5505 -1.7363 -3.0317 4.095 5.5557 -2.5503 1.9026 1.4939 2.3337 1.8719 0.5257 0.2766 -3.5736 -4.334 -1.7698 -3.8688 4.3206 5.909 5.6946 6.1424 -2.153 -3.3227 -2.9557 -3.0843 -1.7378 0.5759 1.5153 1.1295 0.5575 0.9875 0.9238 2.8773 -0.8174 2.3625 0.0297 3.3002 -1.7551 -1.3323 -0.7322 -0.8123 -3.988 1.9234 0.2582 1.8426 0.1372 3.6222 -1.2021 2.7158 0.3385 4.3606 -2.0059 1.3351 -1.8395 -0.5074 -0.1593 -5.0013 -3.8553 -3.9218 -0.1971 0.2396 0.29 -0.3381 -0.6442 -0.1637 0.1238 0.6076 -0.2309 -0.2679 0.2281 0.2982 0.0517 -0.0915 0.1912 0.1321 -0.222 -0.0067 -1.2503 -1.3067 1.2039 1.24 -0.3621 -0.472 0.4484 0.5197 0.1359 0.3397 0.1601 -0.0965 -1.2627 0.4306 -0.1264 -0.7718 1.0086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000140E400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.7647 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194683897822968287 10616163 171 18410577271424314646 10967382 1 16969706079457300797 12173636 292 18122334684416907828 12553582 1 18121787393623895902 12757275 245 18410576163158968556 13140716 1 18197223752845217745 13583140 156 14045742607973721903 138480 1 16249127291187773451 14866123 147 18412263896343891355 15006816 218 17619346507210790214 15042514 8 18410299142142549683 15420108 30 18057616361271046315 15422964 175 17979343488997136688 16752209 62 18263628607122956469 16945 1 18267877253618655885 17804303 29 18341897376811456920 17859628 97 17832703466026874138 19591789 44 17978230461081042803 20291156 8 18264207083383022970 20510252 161 18199749150291559785 20645477 70 17182481332077033935 21650355 55 18411697707584169481 23184049 29 18267308822685370445 23402539 116 18272080592098155101 23559900 14 18340477954835146184 23728640 28 18337955588728230699 257057 1 18123184868866255797 2748010 2 18194419800921539317 3091708 16 9130753034475451001 4214541 1 18338798906227044296 43471831 8 17977103461915663065 532947 4 17331113897591539375 5364581 5 18127386026325575000 54173680 148 18410855503204597741 56633871 153 18269287909720645187 58807428 26 18124892152837028201 7364860 26 17401764619415459913 9709674 26 18343303622408586638 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 353.71 7.6 4.22 0.69 13.18 1.73 0.01 3.82 -0.58 -4.36 0.13 0.07 -0.07 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 749.6 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 198.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 37 23 25 20 48 16 19 8 45 14 10 22 39 27 9 47 32 5 31 46 29 13 44 17 26 12 40 18 28 21 24 42 11 41 6 36 35 33 15 43 38 7 30 3 34 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.57 17 0.06 18 0.28 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.73 4 -0.14 5 0.14 8 0.3 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 donor 6 4 6 7 9 11 13 rings 6 6 7 10 12 14 15 rings 18 0 0 0 0 0 0 0 1 2