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1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 7 14 1 1 3 2 9 4 31 2 1 4 3 5 12 32 1 1 5 4 8 10 33 1 1 6 2 13 11 34 2 1 8 5 16 15 18 2 1 13 6 20 23 45 1 1 22 1 21 19 61 2 1 25 24 27 26 67 2 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 72 73 74 75 76 77 78 79 80 8.4283 -0.2872 0.6661 2.0573 2.6946 -1.5629 0.3166 4.1197 -0.1508 1.732 -1.5947 2.9596 -2.8643 -0.5351 4.9489 4.8561 4.4124 4.0026 6.4322 -4.0376 6.3411 7.0718 -2.7406 -5.4119 -6.013 -7.3512 -6.139 -7.1854 -8.5123 -6.6532 0.8136 1.9672 2.8515 -1.4036 0.3699 -0.2615 0.1827 -0.0823 1.6465 2.1451 -2.2573 -1.945 2.6516 2.8391 -3.0802 -1.1517 0.3921 -1.0434 4.7706 4.3763 5.0548 3.3961 3.5533 4.9777 6.9544 6.6032 -4.1226 -3.8024 6.475 6.7975 7.0668 -2.1696 -2.3016 -3.7088 -5.3698 -6.102 -5.3012 8.8822 -7.6409 -5.1513 -6.7719 -6.3166 -7.0729 -8.0683 -9.4262 -8.3075 -8.7293 -7.7023 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-0.1999 -1.5576 1.1687 2.3677 -1.079 0.5509 1.3455 -0.2044 1.5773 0.5416 1.3574 1.7837 -1.0628 0.0515 -1.5847 -0.6633 0.0049 -0.7684 0.8277 -0.5842 0.1096 1.3735 0.0453 -2.2378 -2.3593 -2.8719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003644C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.9091 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894912962691494840 10076449 9 11383835982963215482 10411042 1 17832142720078186058 11135609 187 18410853248584332891 11135926 11 18259699000522354623 11315181 36 17632860837383960579 12082328 90 18409166619981770583 12236239 1 17989208144091680235 12838862 33 18337379509782536968 13533116 47 18342458102240903018 13690498 29 17987786524120535047 13782708 43 13542465341568485693 14117953 113 18261119573829353044 14251764 18 18343302578599469754 14251764 46 18259704502385562184 14856354 85 16343703249310428493 15131766 46 15794290607525213190 15142383 8 17240198846641461188 15183329 4 18060137631200354107 15352257 5 12103842359007724805 15439362 3 17982163732782906712 15461852 350 18202004364841154580 1577012 14 18411976954032003219 15849732 13 18260832609109029677 18681886 176 17917702539820496131 20105231 36 10159704616242060456 20157964 124 18410014308169195138 21150785 3 17490151919498884705 21298829 104 18334577940605644357 21792934 111 18335973174265083016 23559900 14 18339078314701993961 255183 451 17912371927388375470 2838139 119 18261111898427590197 335352 9 18410580587724291966 350125 39 18335420144953151713 3633792 109 18340491071152922336 4073 2 18113343033286644251 4325135 7 18272370863067426989 4760202 170 18340195333234445469 5104073 3 18189347787725460544 54039377 194 17917145131061195975 59755656 215 18334859398264945875 6009941 240 17385730222093131690 6086070 43 17632293527242487011 6328613 192 18411699885675543795 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.52 23.14 2.24 1.21 14.41 0.26 -0.49 -6.8 -4.35 0.18 0.08 1.18 0.2 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1259.421 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 8 4 9 6 2 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 51 0.15 68 0.4 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 9 11 rings 6 13 20 24 25 26 27 hydrophobe 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 21 22 rings 30 9 9 0 0 0 0 0 1 1