220249 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 16 16 8 8 8 8 8 6 6 6 6 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 1 1 1 1 1 1 2 2 2 2 5 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 24 25 3 4 8 12 6 7 10 16 11 9 11 26 10 27 28 29 30 13 14 15 20 21 17 31 18 32 33 34 35 19 36 19 37 24 22 38 23 39 25 40 25 41 42 43 44 45 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 1 9 11 26 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 37 38 39 40 41 42 43 44 45 -0.1025 4.9913 0.082 0.1714 0.6726 5.2949 5.3121 0.8688 2.3683 3.2772 0.4548 -1.7657 -0.2195 -2.3749 -2.4348 5.7988 -3.6892 -3.7492 -4.3763 0.0783 -1.1144 -0.5525 -1.7452 -5.7818 -1.4643 0.6521 2.5865 2.6345 3.1006 3.0951 -1.8537 -1.9668 5.5103 5.4988 6.8778 -4.1657 -4.2733 0.8066 -1.3458 -0.328 -2.4561 -5.7927 -6.3012 -6.3525 -1.9544 -2.1685 -0.203 -2.588 -3.0764 0.223 -0.5179 -1.1462 -0.7041 -0.9908 0.1957 0.3582 -1.5987 1.6016 -1.6186 -1.1409 1.3331 -1.1682 -0.6906 -0.7043 2.0763 2.2271 3.239 3.3897 -0.2231 3.8956 -0.4156 -1.3594 -1.8174 0.5603 1.0141 -1.9684 -1.1212 1.6371 2.0841 1.1721 -1.1803 -0.3289 1.6166 1.8424 3.638 3.9005 0.8528 -0.7378 -0.4152 4.8016 0.096 -0.2212 1.4702 -0.9995 2.0403 1.165 -1.2796 -0.175 -0.0365 -0.3357 0.8371 -0.0601 0.364 -1.3043 1.0633 -0.6104 -1.4285 0.939 -0.307 -0.8934 1.2022 -1.3362 0.7595 -0.4394 -0.5098 -1.2058 0.9746 -0.708 -1.3526 0.3676 -2.1901 2.0426 -1.6182 0.1226 -0.5618 -2.4052 1.8197 -1.5508 2.1907 -2.3211 1.4024 -0.6406 -1.2548 0.4756 -0.8539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00035C5900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.9573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.56 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18339921502997717449 10670039 82 18336282150107365574 10871710 139 18337679624342383473 10930396 42 17979037739619514304 11578080 2 14690364255421447897 11582403 64 15579476468789498293 11646440 116 18340215167313245075 12035759 4 18187076230946388928 12293681 4 18187374246227116515 12422481 6 18052289252365440625 12788726 201 18408886244036516448 13004483 165 18335975454650396404 13140716 1 18193554700013712682 13911987 19 18187935026884774486 14251751 93 18267586806349418050 14840074 17 18341623632511803694 14910302 57 17703519818066098998 14955137 171 18268158724274038699 15439362 3 18050562147675407085 15849732 13 18131635616948947295 16752209 62 18410849933133324442 17357779 13 18270950302397041245 18769570 83 18260543416276528445 20600515 1 18128273352786798406 21236236 1 18340491067127187868 21285901 2 18202008715680195814 21304303 64 18261116326201268997 21641784 216 18261965054588489756 23175994 123 18261679267643720927 23402539 116 18412261757170466542 23419403 2 17416945348785043336 23558518 356 18117006481122881434 23559900 14 17488458758040095386 23566358 2 17985834722427968710 238 59 16604617031832395429 249057 3 18270672182718671783 283562 15 18410856529611948504 3027735 51 18340492149311389834 3084891 8 18341332184737537719 3178227 256 18262812890519460371 350125 39 18268714905417146870 469060 322 18115037315911226417 5171179 24 17916570055244135505 7164475 11 18337946775951497046 7226269 152 18334288803771086018 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.84 9.9 3.92 1.43 10.16 3.63 0.18 -2.65 -2.17 -1.9 -0.52 -0.22 -0.04 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1014.071 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 75 68 52 101 50 84 95 106 87 48 10 49 85 51 46 69 70 80 2 79 77 67 103 72 100 23 19 18 99 41 83 78 24 21 32 90 29 14 11 42 4 98 5 91 12 105 66 73 89 7 43 86 65 15 74 26 97 71 28 3 54 96 55 38 16 22 17 40 35 60 93 81 6 63 30 36 104 56 53 57 27 8 92 25 109 94 33 31 9 108 102 20 59 88 61 45 13 44 47 82 107 64 58 34 39 76 37 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 1.2 10 0.11 11 0.42 12 -0.01 13 0.09 14 -0.15 15 -0.15 16 0.11 17 -0.15 18 -0.15 19 -0.14 2 1.09 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 3 -0.65 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 45 0.15 5 -0.57 6 -0.65 7 -0.65 8 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 12 14 15 17 18 19 rings 6 13 20 21 22 23 25 rings 25 1 0 1 0 0 0 0 1 2