443958 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 9 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 31 31 32 32 33 33 35 36 36 36 14 11 21 13 21 17 60 22 31 35 34 35 10 11 16 20 12 15 37 13 22 14 19 38 15 39 17 18 40 41 17 42 43 44 24 27 28 23 45 46 47 48 49 25 26 31 24 50 51 32 29 52 53 30 54 55 56 57 58 33 59 30 61 62 63 64 65 66 34 67 34 68 36 69 70 71 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 9 10 11 16 20 1 1 10 9 15 12 37 2 1 11 2 9 13 22 1 1 12 10 14 19 38 1 1 13 3 11 15 39 1 1 14 1 12 17 18 1 1 17 4 16 14 44 2 1 18 14 24 27 28 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 2.1834 -2.1228 -2.4051 1.4131 -4.0419 -4.7467 6.8975 -4.1943 -0.6496 0.3195 -1.9876 1.7761 -1.877 2.2618 -0.374 -0.2019 1.2779 3.7864 2.6678 -0.704 -2.553 -3.2179 4.1426 4.5764 -4.0209 -1.7493 4.0949 4.2517 -4.0316 -2.6504 -3.38 5.5701 5.2392 5.9783 -5.0235 -6.5052 0.3207 1.8389 -2.4181 -0.1503 -0.0534 -0.3285 -0.8191 1.5254 2.3647 2.5335 -1.1741 -1.2795 0.2824 4.3197 4.7302 -4.6886 -4.3835 -0.7885 -1.5527 5.1747 3.6183 3.7752 3.7597 0.8202 -4.1724 -4.831 -2.5904 -2.3876 -2.9074 -2.9167 6.1011 5.5271 -6.9363 -6.955 -6.7098 -0.2652 -0.9275 -2.6623 2.7413 0.2063 1.9447 -0.3191 3.7239 0.4119 -0.7891 -0.3505 -0.3761 -1.5385 0.529 -1.7309 1.264 1.705 0.9176 -1.6222 1.267 -2.2756 0.4836 -1.2628 -0.3838 -2.416 -3.2144 1.838 1.6709 -3.524 -3.4456 1.6738 -0.7755 1.2853 0.0366 3.0062 3.1741 -1.3175 0.1824 -1.4287 -1.4305 -2.7691 0.697 2.1627 2.1418 -2.1961 -2.284 0.7336 2.1851 1.5724 -0.7485 -2.1882 -2.6663 -1.4861 -2.7905 -4.1682 1.8837 1.4984 2.8714 2.6138 3.4668 -4.4974 -3.3916 -2.5967 -4.3555 2.5432 1.4539 -1.7088 1.8804 2.2736 3.3755 4.0215 1.0408 0.5409 -1.0183 -0.7708 -1.8275 0.1927 2.2888 1.559 -0.9254 -1.0233 -0.755 -1.278 -1.7138 -0.0931 -2.0101 0.2767 0.1894 -0.2329 -1.4277 -2.2205 0.3451 -0.9574 -1.5636 -0.4184 0.7807 1.2503 -1.4361 1.0051 1.8291 2.4539 -0.036 0.3946 1.8191 1.559 1.0165 1.1663 -0.0573 -2.2169 -2.6588 -3.0399 -1.8774 1.2073 0.3625 1.1638 -2.3113 -0.5618 -3.0535 -2.0654 -2.5747 -2.5151 -1.6032 -0.0503 1.2353 1.5584 0.7457 -1.631 -2.3605 -1.2645 1.2344 -0.5118 1.3441 2.5637 3.1451 3.0006 -0.5014 0.9301 0.2396 2.6779 1.6108 0.191 1.8269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C63600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.8716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18333455339787189985 10319926 262 18409733958811597526 10906281 52 18271535203759696044 11405975 8 18334573560113256340 11443803 9 17987219076988188341 11578080 2 16271054104203531713 11763715 3 17693662923713546543 11796584 16 17531508942015049698 12422481 6 18130779071747667326 12608794 3 18187081733195621957 12633257 1 18113613478365189300 12788726 201 18046643453873476203 131258 38 14929911753020229025 13135754 10 17970369168260768683 13224815 77 18200312251238437734 13692114 37 18339656568721194711 13726171 33 18117867562210741284 14020679 6 18334863792195903121 14190465 44 18411133667031399833 14705955 166 18340208587170153595 15238133 3 18343023263960316804 15357212 105 18120122660058656428 15799311 1 17313103051621761674 19301679 30 18119826934955197747 21033648 29 18060422412674128718 22122407 14 17489300910553278408 22182313 1 17916325924901795510 23559900 14 17387677539017206502 244849 19 17914922888452572119 2838139 119 17416962821065658157 3380486 145 17911804879877462727 3383291 50 18411976992739833163 376196 1 17842280268445190173 4058900 60 17976557017907312297 4073 2 18411700989598131634 460360 51 18059868267920661296 484985 159 17604416501164179475 5104073 3 18261667177627521376 563151 248 17748832890969089497 57527293 21 17822297898503402788 57527573 199 18129669582505265529 6009941 240 18412822465520062576 6371380 46 18124045524330262382 7288768 16 18340209575445511185 9981440 41 18131348596837290847 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 692.5 13.43 4.1 2.22 7.53 0.32 -0.17 -5.59 -8.13 -8.27 -2.33 0.45 0.74 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1522.399 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 2 5 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.34 11 0.34 13 0.28 14 0.34 17 0.28 18 0.28 2 -0.56 21 0.56 22 0.45 23 0.14 24 -0.28 28 -0.29 3 -0.56 31 0.34 32 -0.14 33 -0.14 34 0.54 35 0.66 36 0.06 4 -0.68 5 -0.57 59 0.15 6 -0.43 60 0.4 67 0.15 68 0.15 7 -0.57 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 2 3 11 13 21 rings 5 21 25 26 29 30 rings 5 9 10 11 13 15 rings 6 12 14 18 19 23 24 rings 6 18 24 28 32 33 34 rings 6 9 10 12 14 16 17 rings 36 8 8 0 0 0 0 0 1 6