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35 64 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 0.248 -1.4638 4.8314 -0.0063 -0.2238 2.9816 -3.1586 0.9407 1.007 -0.1088 -1.0939 2.3487 2.2537 -0.743 -0.8819 -1.915 2.6686 4.1779 -1.8274 4.6481 3.8997 -3.7027 -4.0155 -5.0861 -5.4034 -6.0252 -1.3443 -3.2004 5.8757 -2.234 -4.0903 -3.6072 6.9198 0.399 6.9314 0.607 1.1271 0.3495 -1.6931 2.9194 2.4007 -1.5198 -1.1581 -0.1362 -1.3901 2.1307 4.1822 -3.5682 -4.0821 -3.7844 -3.079 -0.1794 -6.0523 -5.3405 -4.9976 -5.5136 -6.9808 -6.2396 -3.5906 5.9494 -1.9329 -5.1601 -4.3014 7.8136 1.4924 0.029 0.126 6.2558 7.9379 6.7024 -4.5332 0.1932 -2.2218 3.1822 0.0308 -1.2527 -1.2741 -2.0431 -0.5197 -2.2014 -1.0938 -2.473 -0.1339 -3.586 0.9832 -0.6626 1.0856 -1.2215 1.8853 0.1576 1.2201 -2.3261 -0.907 -1.939 -0.4918 -1.5677 2.9423 1.6546 0.3069 3.7687 2.4811 3.5382 1.0119 4.2839 1.7226 -2.5598 -0.314 -2.0121 -1.3665 -2.8067 -3.2532 -3.6474 -3.8644 1.6335 0.4821 1.9825 2.2332 -0.0939 -1.7817 -3.2333 -2.5703 -5.4065 -0.3045 0.4429 -1.0869 -2.7693 -1.2126 -2.46 0.8414 -0.2207 4.608 2.3124 4.1829 1.0777 4.328 5.2352 4.1343 1.2994 1.6559 2.7835 -0.2053 -1.4177 -0.5955 0.1841 0.9092 0.3984 -0.8076 1.2739 1.4964 0.1727 0.5368 0.8849 0.7443 0.152 1.7967 -0.6522 0.3855 -0.3038 1.0489 -0.7038 -0.3551 0.0604 -1.937 0.5787 -1.4566 -0.5679 0.2778 1.1339 -1.4433 -0.4084 0.4478 -0.3234 -0.996 -0.6261 0.3173 2.183 2.5679 -0.8094 1.408 1.7592 0.1214 -0.6117 1.1255 2.2758 2.6317 0.6559 -0.6276 -2.5175 -2.5947 -0.5504 0.9144 -0.215 -2.3194 -0.8962 1.2625 1.1517 -0.1665 -1.1688 1.739 -2.3897 -1.0257 0.5261 -0.8546 -1.6099 -0.5863 -0.2289 -1.6762 1.0652 0.7456 0.1779 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03421CCB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.9476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.367 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18339938086373032091 10190206 1 18408609175485144540 10670039 82 18410012130889586996 10871710 139 18410576158727000685 1100329 8 18049156971360564883 11513181 2 18268158565323345430 11578080 2 15287050425402329317 12107698 1 18131069380944838772 12788726 201 18411695487085843803 13140716 1 18268976601536216531 13911987 19 18336254730683427935 14955137 171 18265341792901318715 15219462 58 16663478454463741185 15276724 80 18343023302224008583 15297060 5 18271813380301717577 17980427 26 16880474762175617577 19958102 18 18341906190506582326 20642791 35 18266733765261365737 20775438 99 16978110664789234951 21049683 271 18188770682345899039 21641784 216 18409167697253677645 22122407 14 15140968391549594494 22393880 68 18270688571970305878 23227448 37 18267024951306870897 23559900 14 18054504974865347704 255183 451 17912075364154325495 4098825 35 18272378516884070574 469060 322 18334580161246271953 508706 21 18339363067503850216 563151 74 14924209552622094600 6036956 94 17683259314854748940 7237137 82 18202283580459468745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 13.11 5 1.39 13.72 1.83 -0.08 0.46 -5.35 -3.22 0 -0.43 -0.05 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1472.634 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 46 33 8 21 51 34 52 32 42 12 36 17 38 50 16 31 15 20 28 30 18 6 48 13 29 41 37 2 40 44 3 43 11 7 27 35 47 39 22 49 10 19 26 45 25 23 24 9 5 4 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.41 16 0.57 17 -0.15 18 0.62 19 -0.14 2 -0.57 20 0.01 21 -0.15 22 0.3 23 0.3 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 0.28 35 0.14 4 -0.36 46 0.15 47 0.15 5 -0.81 52 0.4 59 0.15 6 -0.47 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.66 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 cation 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 19 27 28 30 31 32 rings 6 6 13 17 18 20 21 rings 6 7 22 23 24 25 26 rings 35 4 4 0 1 1 0 0 1 1