652363 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 16 8 8 7 7 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 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 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 17 18 19 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 21 28 16 20 13 14 16 15 18 15 20 8 18 22 9 45 19 11 12 15 32 13 33 34 14 35 36 37 38 39 40 17 21 41 42 19 20 24 23 43 44 25 26 27 46 29 47 30 48 28 49 50 31 51 31 52 53 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 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 -7.0226 -4.0024 4.9682 -2.4777 1.8844 2.6818 3.6163 5.0166 5.3256 0.3252 -0.2486 -0.5037 -1.7315 -1.9824 1.7454 -3.586 -4.2984 3.0637 4.2051 3.9877 -5.4252 2.9836 2.3974 -5.3546 3.1657 1.0886 -6.6479 -7.6457 2.6199 0.5429 1.3086 0.3039 0.3028 -0.135 -0.1313 -0.4079 -2.1318 -1.8733 -2.1272 -2.5482 -4.6548 -3.6039 2.2024 3.6984 5.4023 -4.4313 4.1888 0.4809 -6.8366 -8.7107 3.2162 -0.4782 0.8837 0.4643 0.3566 3.407 1.8492 0.8226 3.0482 -0.8068 -0.6486 0.6762 2.555 1.7125 2.3798 2.0075 2.6614 2.1516 1.0042 0.8938 0.3718 1.2738 2.6813 -0.0756 -1.8937 -2.8484 -1.3998 -3.9055 -2.6719 -1.9952 -1.0933 -4.7945 -3.561 -4.6223 3.6128 1.9081 0.6412 3.0482 1.3576 1.3518 3.0412 3.7127 2.4895 1.8843 0.5145 -1.5178 -2.4188 -1.2342 -1.9315 -4.0487 -1.8503 -3.0327 -1.2746 -5.6205 -3.4269 -5.3145 0.9229 -1.4554 -0.1831 -0.5362 0.1972 -0.3309 0.815 0.7638 0.5045 -0.4341 -1.5767 0.8412 -1.7862 0.5821 -0.1832 -0.4914 0.8328 0.4304 0.2708 -0.1023 0.6722 1.5072 0.5123 0.3368 0.0339 0.0738 0.2822 0.5795 -0.892 -0.8522 -1.335 -0.7282 -2.5042 -1.366 1.6268 1.2298 -2.5658 -2.1234 0.3062 1.499 1.1353 1.5907 2.1803 2.1544 0.0239 0.1445 0.3706 0.4431 0.0389 0.6121 -1.2685 -1.1971 -2.0561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009F44B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.4547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.875 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17676476268323852373 11014199 57 17837213675671749010 11421498 54 17989211412889341096 12623949 98 18335426729253814525 13402501 40 18186519925745036571 1361 2 18337393837197259739 13692114 37 18198903794397775888 14028597 1 17775016695333223977 15927050 60 17618788401907216988 17492 89 18267303123332307953 19301679 30 18259992578927791801 1979834 28 18341886368557044234 20028762 73 18342460373898657870 21197605 99 18262804089424524075 21344244 181 18271544065163055004 23572383 38 18113623408904603779 3737641 26 18270962323788969551 373842 8 18336833112560007451 3886686 26 17550398341147560865 4435113 14 18114755910244882579 50080093 196 18267007518531677519 5309563 4 18334293132760932404 86090 222 18410302406022477290 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.19 15.35 6.07 1.25 27.68 6.05 -0.31 2.59 4.95 -8.11 -1.86 0.24 0.1 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1299.232 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 124 163 71 77 168 10 148 157 39 95 92 72 62 80 158 151 66 67 126 139 170 133 88 37 73 79 101 6 127 109 36 146 165 55 119 154 125 104 97 14 120 102 159 143 33 56 122 173 171 161 114 87 110 94 144 34 15 175 135 30 57 172 31 9 111 41 147 106 131 53 58 69 43 5 52 76 89 44 18 38 93 123 166 115 153 16 4 70 64 98 54 28 22 103 74 134 42 149 60 96 164 129 2 13 136 24 117 105 17 47 91 150 130 21 8 27 152 112 85 29 40 137 51 11 48 68 61 169 138 7 46 174 156 26 140 84 78 12 113 75 100 32 45 142 83 3 128 155 19 25 23 63 108 121 99 141 162 49 81 35 82 118 107 145 65 132 59 90 86 20 160 50 167 116 176 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.06 13 0.3 14 0.3 15 0.6 16 0.57 17 0.24 18 0.5 19 0.45 2 -0.57 20 0.78 21 -0.14 22 0.51 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.11 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.66 45 0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.66 7 -0.43 8 -0.3 9 -0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 6 donor 1 9 acceptor 3 5 7 18 cation 5 1 21 24 27 28 rings 5 7 8 9 18 19 rings 6 23 25 26 29 30 31 rings 6 4 10 11 12 13 14 rings 6 5 6 15 18 19 20 rings 31 0 0 0 0 0 0 0 1 4