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8.1731 6.7523 8.0258 -5.2717 -4.3777 -7.7792 -7.3961 -5.9281 -6.3207 -8.2173 -9.1961 -6.3356 -4.0176 -1.5829 2.5724 2.6595 4.8419 7.1734 4.6773 9.1647 6.6393 -0.4351 -1.0915 -2.6737 0.572 2.6694 -1.7523 -0.2395 -0.4463 0.4784 0.1684 -1.7922 -0.4109 -2.6819 -1.358 0.6707 1.9315 1.7843 2.6553 2.046 1.1892 1.5663 0.5432 -0.6883 0.108 -0.155 -0.0314 -0.5871 -0.3489 -0.9047 -0.7857 -2.1984 -1.7891 0.5922 -0.7191 -3.7144 -2.3581 -1.0151 -1.4145 2.2998 3.6845 3.049 -0.1179 1.5726 0.4797 0.3079 -0.7046 -0.2565 -1.245 0.9232 -2.0041 -0.1367 -0.2198 0.5201 1.982 -0.4796 -0.5227 1.3418 1.0045 -0.4322 -0.9591 0.3978 -0.0955 -0.6422 -1.1274 -0.438 -0.9948 -0.1129 0.4615 0.7624 1.7494 1.5113 0.6112 0.2341 0.8017 -1.0717 0.0418 -1.8315 -1.2747 -1.4461 0.0285 -0.8763 -2.0105 0.3796 1.4453 0.9452 -0.4743 -1.5329 -1.2747 -0.348 2.6074 2.0277 1.9541 1.826 -1.573 0.475 -2.8568 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0063BBCA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.2921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18131918169593034432 10670039 82 18114176437272295015 11315621 246 18333725841233352543 11973863 73 15338565933760767838 12082328 90 18412540981410026732 12107183 9 12031784786285981403 12539747 363 13470684837525722738 1361 4 18338796702365898814 13631057 29 18334569149530061665 13668630 136 18131632270842258760 13673619 4 17989766704689167913 13685833 64 17346877849629360512 13690498 29 18334568045686770885 13782708 43 17703505489975908624 13878862 14 15140682510363666686 14068700 675 18114181917567052940 14598715 104 11025796522119962655 14767858 380 17675922092650194841 150020 25 18343297050586410260 15021287 119 15626221334129537137 15064986 266 17418103092201592248 15183329 4 17095523994077516748 15289351 153 12180109974779113844 15352257 5 18060418019039045543 15461852 350 18333735706567366614 15510800 12 17346048792461538086 1577012 14 17458622268200143464 16067689 302 18200310047836487776 17134984 74 18272933783568578782 18335252 98 17988924475320273566 18603816 31 16415471697338919239 18608769 82 18342736342785570887 18643901 69 18411138048450877221 18681886 176 18187356653577244505 195137 95 8718833076176850671 20105231 36 18409450311019597059 2026 5 17917712379010894799 20982279 24 17131009611141859118 21150785 3 17385439921100993347 21267235 1 18335697283020267257 21344244 181 17989205949891607886 21585481 151 18341617079711301163 22288116 15 17749394779891761419 23569943 247 17837781024263382666 23576562 1 17096383885184908102 2838139 119 15936413312516344620 3178227 256 16630525150660653964 393628 179 8358269112059351943 4017518 198 18060413622248491335 404807 78 18410296943235968690 445580 160 18342737433849630335 44880568 143 18339929217182000892 4516262 110 14923950059867830754 484989 97 17895764027144999963 5104073 3 12247095590001669299 5283384 27 13262399968602341844 54039377 194 18343303695370133815 58083652 198 14764051351207959649 58902169 19 17095243622913105006 5937810 71 13840529741641191583 6009941 240 17489314027979388921 6058803 2 17172344513262568393 636775 8 18343026592501403422 9953998 17 10015863171752882903 9980921 7 14852183878828401534 9995097 26 18272936042330538028 999808 66 17632858624689904069 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.67 27.52 2.46 1.55 20.2 0.27 -0.02 -15.76 -13.82 -6.05 -0.15 2.5 -0.26 2.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1222.308 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 14 21 7 22 12 20 9 13 10 15 6 23 4 8 11 19 3 5 18 17 2 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.24 10 -0.55 11 0.37 12 0.37 13 0.28 14 0.28 15 0.22 16 -0.15 17 0.09 18 -0.15 19 -0.11 2 -0.19 20 0.12 21 0.62 22 0.36 23 0.77 24 0.57 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.19 39 0.15 4 -0.28 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.82 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 5 1 9 20 21 23 rings 5 4 15 16 17 18 rings 6 25 26 27 28 29 30 rings 6 3 8 11 12 13 14 rings 30 0 0 0 1 1 0 0 1 2