9561029 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 17 17 17 17 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 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 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 23 23 24 24 25 26 27 27 27 28 28 28 29 30 31 31 32 32 33 34 35 35 36 36 37 37 38 38 29 30 39 40 6 15 16 21 22 11 21 49 12 22 50 33 34 15 17 21 16 18 22 19 20 23 41 24 42 25 43 26 44 25 45 26 46 47 48 29 31 33 30 32 34 35 36 37 51 38 52 53 54 39 55 40 56 39 57 40 58 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 11 -1 9 33 53 27 2 1 12 -1 10 34 54 28 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 -4.8516 7.0701 -9.8346 9.1515 0.0959 0.9948 -2.204 0.5235 -2.1856 2.1701 -3.5278 3.1609 -0.1205 -0.1762 0.7254 -0.2132 0.4143 -1.1381 2.1061 -1.212 -1.5707 0.8448 1.795 -2.1369 2.6409 -2.1739 -5.4155 5.5498 -5.9045 6.8262 -6.293 5.3873 -3.981 4.3442 -7.2713 7.9399 -7.6595 6.5008 -8.1486 7.777 -0.2294 -1.1229 2.79 -1.2601 2.2116 -2.8865 3.7159 -2.952 -1.658 2.4227 -5.9468 4.4083 -3.2879 4.4743 -7.6548 8.9363 -8.3319 6.3593 0.5805 -2.5242 0.1742 2.176 -0.6369 -2.2085 1.4909 0.1525 1.3261 -1.4288 1.1576 -0.5726 1.6475 -1.9731 0.762 -2.581 2.7291 -2.2927 0.9582 -3.5086 1.4911 -0.9972 2.925 -3.2201 2.0395 -3.828 0.7789 -0.3185 0.589 -0.8793 0.7823 1.014 0.9808 -1.0931 0.4025 -0.1076 0.5959 1.7856 0.4061 1.2249 3.4323 -1.8276 0.2912 -3.9949 3.7669 -3.468 2.1925 -4.5497 1.3085 -2.3748 0.9272 1.4835 0.9762 -2.1465 0.2543 -0.5431 0.6006 2.8227 3.5211 0.4624 1.5331 2.0511 -3.4877 -2.5115 -2.9788 0.7169 -0.6698 0.3329 -0.6083 0.6782 -1.9099 0.0097 -2.5777 -1.2451 -1.2098 0.9681 -2.5454 -1.5415 -1.9103 0.3738 -1.1774 0.6715 -1.8451 -0.5832 0.8596 0.9769 2.1521 0.9294 -0.2247 1.3562 0.5902 0.6346 2.3601 1.2611 -0.0167 1.6879 1.2757 1.6402 -0.6872 1.9506 -3.0648 -2.513 -0.6325 1.4173 -1.82 -0.814 0.198 0.0634 -1.2446 1.4031 1.4484 0.3346 3.3675 1.2246 -0.8708 1.9815 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091E3C500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.5084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.759 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11607047 403 17775292612068365486 12422481 6 18260271883816649142 13811026 1 17095244718150682233 15849732 13 18259703384781455315 21927370 108 16588013612089683406 2747138 104 17968094184287576180 4112364 45 18337398248055306421 469060 322 16516227593086833102 6081469 158 14345794950870293747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 806.7 24.22 3.61 3.31 2.73 3.31 -2.36 -19 22.73 -1.81 0.38 0.86 -0.76 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1685.17 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 460.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 67 92 59 132 116 136 83 13 12 128 40 6 25 52 24 43 57 26 3 89 111 4 109 16 88 49 29 113 126 91 107 31 135 28 17 114 90 56 76 98 100 115 58 124 33 131 37 14 95 78 125 81 23 41 127 47 86 117 105 50 77 65 112 101 39 30 19 32 10 79 36 45 51 74 8 53 102 133 54 42 61 68 96 72 106 122 7 9 104 35 34 55 21 129 130 20 5 121 44 75 119 82 64 134 66 48 60 110 70 120 108 15 84 18 93 80 22 103 123 87 118 85 27 62 69 63 94 11 99 97 38 71 46 73 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 58 1 -0.18 10 -0.37 11 -0.51 12 -0.51 13 0.09 14 0.09 15 0.1 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.54 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.09 29 0.18 3 -0.18 30 0.18 31 -0.15 32 -0.15 33 0.3 34 0.3 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.18 4 -0.18 40 0.18 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.1 50 0.37 51 0.15 52 0.15 53 0.06 54 0.06 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.1 7 -0.57 8 -0.57 9 -0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 11 acceptor 1 12 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 13 15 17 19 23 25 rings 6 14 16 18 20 24 26 rings 6 27 29 31 35 37 39 rings 6 28 30 32 36 38 40 rings 40 0 0 0 2 2 0 0 1 3