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-1.841 -0.4806 -0.3332 1.4704 -1.9279 -0.1716 -1.6248 -0.2671 0.7307 -2.0936 -0.4574 1.0675 1.2416 0.759 2.0934 0.293 2.5876 3.0329 -3.144 0.6766 0.3166 -2.1549 -2.2649 0.1751 1.5698 -0.2018 1.3552 -1.5827 -1.7102 -2.0701 -1.7956 0.4663 1.7524 0.464 -1.491 1.7674 -2.6476 0.3013 -2.9297 -1.2219 -0.8665 0.8334 -0.922 2.3062 -2.4076 -1.6451 -0.1009 0.5263 -3.0531 -2.1282 -1.31 1.5771 -0.865 -0.7597 3.3139 4.0809 -1.7875 -0.1374 0.297 0.2704 -0.205 0.1209 0.2948 0.1675 -0.903 1.6086 0.1707 -0.8953 1.6061 -1.0208 1.4779 0.413 -0.7609 -0.5936 -1.2591 0.2291 0.7272 0.1954 -1.102 0.3861 0.6748 -1.1926 -0.7175 -1.2173 -0.2794 2.1608 0.0882 -0.1177 0.2409 -0.01 0.1913 0.0071 0.4465 0.425 0.08 -1.7504 2.5429 -0.7439 1.0042 -1.8591 -0.8315 2.4714 1.7241 -1.0461 -1.9637 2.3336 1.4969 0.4131 0.5021 1.148 -1.903 0.74 0.0962 0.8938 0.9782 1.3927 -1.9338 -1.5122 -1.6447 1.0286 -1.4153 -0.6969 -2.2376 -0.592 2.5299 2.2251 2.8398 0.4417 -0.3695 -0.1586 0.6276 0.5858 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C166300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.3257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 83.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17095241423541507861 10168742 298 17240489074867854386 10533779 47 16988297412118046815 10625338 86 13758078471994791307 10930396 42 14189573031460058985 11061554 47 11815905539280562563 11135926 11 17846775209655538231 11315181 36 10809332344978905495 11408170 108 17417818297373515246 11456790 92 17418095433810602265 11476731 38 18335424587342065580 11693224 71 11383834861534231100 11828042 75 17682121321101359563 12013929 2 18334572439680887997 12089408 11 17417809586341107181 12522641 33 14562525172162480937 12539745 222 18343302526892005993 12559415 141 18113911450269963530 12559415 90 11671785940252044586 12728209 37 17704353277322472659 12741549 16 14908179746619552426 12758862 56 18201151139401759402 13553643 46 13110966418026432459 13740195 50 14333407843918104515 14344974 52 13912333408141953516 15065858 18 18260826025093171121 15145344 44 11891336431188637902 15247644 1 17822012003953234058 15289351 153 17632296757711949481 15320294 125 17775280573976700620 15419008 145 17988647367983237281 15510794 2 17967814959240160858 15773216 30 16009297701012693194 15773879 343 18040434391632443138 15890870 6 18113338596949866010 16067689 302 18339362956040954686 16728433 110 18408601479858986748 1754911 235 12901547944336427887 1818759 1 18408322185865488042 19841028 212 18411978100967444512 20105231 36 18187081767069608346 20156587 128 14707196679273727624 21267235 1 18412544314864174524 21362267 20 18339077202765510523 21362267 313 11671522053487736252 21792934 111 17275098435964685728 21792961 116 18412258420740682349 21792965 68 18336264528564379989 232437 2 18335422365709622102 23389318 12 11819270070931611709 23528521 120 16153714267281143324 23569917 315 17970915682129352507 23576562 1 14346374448773797319 25269216 80 16950277382709282604 306946 40 12751241376747244211 3092352 35 17988924497212270415 395649 100 9943515311858710805 4017518 198 17022904567195059683 437795 160 15554157164776078165 439807 62 18260830398129169822 44389302 135 17561080277406532014 44426699 60 17240491299623866902 45377200 153 16515693285763595649 5028188 123 15213018263674192559 5381727 24 17275101752391243887 54039377 194 18334858316065329148 6057620 51 12179835091923062068 6126387 218 13110964227898363947 6201320 215 16773525365691167081 636775 8 14924233746605045497 6673363 416 14418131803645314199 9937071 3 18343865507463501170 9962374 69 18341887524061229382 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 750.36 47.68 2.3 1.33 20.61 0.6 0.18 -29.67 3.78 3.54 0.65 -0.72 -0.49 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1664.572 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 11 5 20 9 16 13 36 7 32 15 18 6 19 25 2 28 4 8 21 26 33 22 12 30 24 34 29 17 27 35 10 23 3 31 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 17 0.54 18 0.09 19 -0.15 2 -0.57 20 -0.15 22 0.06 23 -0.15 24 -0.15 29 0.05 3 -0.73 31 0.57 32 0.13 33 0.12 34 -0.15 35 0.23 36 -0.15 37 -0.15 38 -0.15 4 -0.55 5 0.03 54 0.37 55 0.15 56 0.15 6 -0.57 63 0.15 64 0.15 7 0.3 72 0.37 73 0.27 74 0.15 75 0.15 76 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 3 5 6 32 cation 5 5 6 32 34 35 rings 6 18 19 20 23 24 29 rings 6 21 22 25 26 27 28 rings 6 33 34 35 36 37 38 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings 38 2 0 2 0 0 0 0 1 11