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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 4.264 6.4716 -6.7835 1.0014 1.8716 3.2859 1.8068 -0.44 3.2705 2.748 -1.2012 -1.1667 -2.6934 1.1533 -2.1224 -2.6469 -0.3366 3.7284 -3.4371 1.749 -3.3535 5.2375 -2.6796 5.4288 -4.7673 -4.833 -5.5557 0.9371 1.6341 4.02 -0.4176 2.5189 3.108 -0.6716 -1.246 -3.0797 1.2087 1.68 -2.2311 -2.1648 -0.416 -0.758 3.4249 3.37 2.1346 0.7397 2.3623 -3.2556 -2.8734 5.6927 5.6676 -2.2428 -3.7023 -2.1405 -5.3168 -5.3004 -4.9703 0.5688 1.1752 0.5926 -0.7451 -1.9637 -1.4628 0.4523 -0.7959 0.0742 -2.3284 -1.9752 0.523 -1.8894 1.7015 -2.7654 0.5711 1.8084 0.6199 -0.6568 0.6526 1.8504 0.6071 0.5922 0.8327 -0.5967 1.9201 0.6372 -0.5988 -2.7399 -1.9108 -0.8968 -1.9412 -3.3523 -2.5119 0.4806 -2.398 1.6658 2.6125 -2.4687 -3.8383 2.0908 2.6467 1.664 0.0473 1.6468 0.5899 -0.0485 1.8922 2.7544 1.4113 -0.3589 1.5144 0.5304 -0.2454 -1.4606 2.7292 2.1378 0.7167 0.5853 -0.292 -0.3565 -0.2316 -0.1843 0.2345 0.147 -0.1946 0.9299 -0.4062 -0.2878 -0.5866 -0.3932 0.4901 0.259 -0.0038 -1.5428 -0.2399 1.7772 -0.2714 -1.4187 1.808 0.0503 -0.4477 0.0885 -0.2292 -1.4485 -0.9478 -0.841 1.2349 1.9064 0.974 -1.1844 -1.3873 -1.4674 -1.4883 -0.0843 1.5253 0.3404 1.0502 -0.5709 -1.6757 -2.4034 2.038 2.1894 2.3415 -1.3653 0.1208 -2.0017 -1.6962 2.2044 2.1969 2.2565 -0.8094 -0.484 1.1525 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010D0900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.5741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.567 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261391191576836520 10366900 7 17346880039714444227 10498660 4 18342179955647302316 10616163 171 18339082691157766558 10906281 52 18341347629640010823 11315181 36 17703795855255555216 11578080 2 17058071445449207539 12011746 2 18273497870722443197 12107183 9 17617377277711782977 12236239 1 17749388200117733004 12403814 3 17603864502970518541 12616971 3 17167860907029102988 12788726 201 17774443767870249545 12838862 33 18338497708095917733 13140716 1 18265615575016381352 13224815 77 18342458132004714094 13533116 47 17917146092078555359 14617045 38 18412548712657049215 14790565 3 18338803286782534301 15131766 46 15938402470858441206 15196674 1 18411418367416974223 15788980 27 18113622291933161198 1601671 61 18409165528374132292 17349148 13 17917709076823867973 17980427 23 17822293560971360996 18335252 98 18334581265796678251 18608769 82 18338801234183831955 19319366 153 17967812734468772586 200 152 14548742802577045307 20511986 3 18336530660244740694 20642791 178 17970636400909693516 20681677 155 18409448102482519651 21033648 144 16951690392547373140 21033648 29 17702933859524427986 21267235 1 18339651134490248015 21421861 104 17822842066770671090 221357 26 17060621087811387457 22393880 68 18059850718299545014 23559900 14 17988072400394413969 23569914 152 16694719887402735541 25147074 1 18336529573798057858 300161 21 18411134731791937423 3004659 81 18336829676448559126 335352 9 18410574006863866356 34797466 226 17275388724287977748 34934 24 18410007745469644766 350125 39 18412545406028246393 3545911 37 18413389843215324901 4073 2 18187930625149892490 4340502 62 16370730309602996513 474 4 17604157007824061270 495365 180 17346019143468908379 5104073 3 18336268942291906035 59755656 215 18341895186066607484 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.04 12.73 2.39 1.15 0.38 1.15 0.25 -4.97 -1.51 0.7 0.09 -0.68 -0.15 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1197.921 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.43 10 -0.2 11 -0.19 13 -0.06 15 -0.2 16 0.14 19 -0.18 2 -0.57 22 0.06 24 0.66 25 -0.14 26 0.06 27 0.49 29 0.1 3 -0.57 30 0.1 32 0.1 33 0.1 34 0.1 36 0.1 39 0.1 4 0.09 40 0.1 5 -0.19 55 0.15 6 -0.19 8 0.09 9 0.38 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 5 1 9 18 22 24 rings 6 16 19 21 25 26 27 rings 6 4 5 6 7 9 10 rings 6 4 7 8 12 14 17 rings 7 8 11 12 13 15 16 19 rings 27 10 10 0 0 0 0 0 1 10