67110014 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 13 13 13 14 14 15 15 15 16 16 17 17 18 10 11 12 36 12 7 9 10 6 7 19 20 8 12 21 22 23 13 24 25 11 14 15 16 26 27 28 17 29 30 31 32 18 33 18 34 35 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 6 5 8 12 21 3 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 -3.2234 3.7414 2.9872 -0.9941 1.374 2.8808 0.4694 3.7097 -1.8377 -1.5598 -3.1412 3.1885 5.2112 -1.4876 -0.8901 -4.1464 -2.4871 -3.7947 1.0644 1.1978 3.1648 0.5534 0.8245 3.4329 3.4814 5.5137 5.7542 5.5247 -0.479 -0.583 -1.5428 -0.0028 -5.1663 -2.2409 -4.555 3.945 -1.9177 0.384 1.9691 -0.8717 -0.4095 -0.3675 -0.7145 -0.1965 0.1972 -2.0541 -0.1924 0.7903 -0.184 1.5538 -3.3544 0.7557 2.503 2.1091 0.5398 -1.1807 -1.3086 0.08 -1.6197 0.7334 -1.0194 0.6859 -0.1438 -1.0889 1.8889 -3.4989 -4.1919 -3.4211 0.4573 3.5609 2.8652 1.1406 -0.1666 1.8698 0.4341 0.309 -0.5744 -0.2392 0.6308 -1.5256 0.1067 0.2022 -0.1748 0.6988 -1.2665 0.1632 0.3689 -0.4109 -0.0716 -0.3538 -1.0276 -1.3349 0.2481 1.3825 1.1356 -2.0377 -2.2139 -0.6759 -2.2163 -0.7363 0.3814 1.4096 0.1008 -0.2688 -0.6312 -0.0332 -0.5329 2.4599 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0400047E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.9087 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.575 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18408601457117975901 10608611 8 18342455975809805800 10646746 165 18411416207137965100 12173636 292 18409722937851331983 12236239 1 17458065967003510014 12390115 104 18127704729736149057 12403259 415 18202567293393553160 12500047 106 18410016528909971390 12788726 201 17605848142164666658 14790565 3 18411985733325334801 16752209 62 18335419097023524395 1741750 31 18409725132489988323 18186145 218 18131074809429767618 200 152 15841555141420880510 20510252 161 18341050808861176875 20645477 56 18410580565431732303 20645477 70 16917356930979206734 20671657 1 17979067194088887531 21065201 7 18411699907050484834 21524375 3 18116431440788808763 23366157 5 17681835103456327523 23402539 116 18411697699157603287 23557571 272 18270115863255193096 23559900 14 18343865498678154006 2748010 2 18194103343710242827 2838139 119 16010128931892968783 4028521 119 18411981334492262085 474 4 17313391106002696074 6049 1 18130518534256372866 7364860 26 17906447728134368467 81228 2 18265339580491566275 84936 182 17980759342325551961 9709674 26 18270679908325151756 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 357.56 9.08 2.82 1.09 7.88 1.04 -0.07 -2.93 2.13 -3.05 -0.29 1.53 -0.06 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 732.321 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 62 75 3 5 68 34 21 76 46 36 58 63 66 30 61 16 26 33 70 67 7 50 44 35 38 19 64 15 12 51 10 29 54 27 25 41 74 56 11 6 37 40 22 28 72 69 4 42 18 55 17 39 77 71 23 32 31 49 60 2 59 48 52 8 13 43 65 47 24 53 45 57 73 20 9 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 0.19 11 0.04 12 0.66 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 2 -0.65 29 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.5 4 -0.18 6 0.06 7 0.51 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 12 anion 5 1 4 9 10 11 rings 6 9 11 14 16 17 18 rings 18 1 0 1 0 0 0 0 1 1