4857812 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 16 8 8 8 8 8 8 8 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 1 1 1 1 2 2 3 3 4 4 5 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 23 23 24 25 25 25 26 26 27 28 28 29 29 29 30 30 31 6 7 10 21 22 26 20 32 24 28 16 32 11 14 16 25 52 12 33 34 13 35 36 14 15 17 18 37 20 19 38 19 39 40 41 42 27 30 24 27 26 28 43 44 31 29 45 46 47 48 49 50 51 32 53 54 31 55 56 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.2228 1.1605 1.2712 -1.2211 -0.668 5.1889 4.1575 2.4147 -2.1378 4.3758 -2.4504 -3.8896 -4.3037 -3.2762 -5.5343 -0.9305 -3.4622 -5.7296 -4.7005 0.1238 2.6128 1.1867 -1.1584 0.068 3.9281 0.008 2.4594 -1.3273 3.5177 1.4954 0.2269 2.3713 -1.7391 -2.3324 -3.9192 -4.5189 -6.3296 -2.6895 -6.6846 -4.8676 -0.2282 0.3409 -2.0704 -1.0132 4.7591 3.0905 -0.2576 0.2746 3.3244 -2.3267 -0.6174 5.1092 4.3648 3.2231 1.5871 -0.6344 -0.1273 -3.4831 2.2899 -2.3186 2.4146 -1.1927 0.5846 1.7489 1.1524 1.002 0.3873 -0.1251 0.4144 1.1405 0.2535 1.7769 1.7234 0.8365 1.5663 1.6305 -0.7922 -2.423 -4.2016 -1.8624 2.3988 -3.5142 -1.9 -3.7387 3.0148 -0.203 -0.7348 2.2815 -0.4392 1.0436 -1.2191 0.2685 -0.312 2.2928 0.725 2.0145 2.1078 0.5717 -3.9971 -5.2879 2.9695 2.4327 -2.5054 -4.0792 -2.351 -4.018 -4.2365 0.8592 3.0033 4.0617 0.6671 -0.2857 -1.2988 0.9623 0.9245 -0.4268 -0.6922 -1.111 -2.5607 2.8538 0.609 -0.0384 1.8344 1.7113 0.3816 -0.2239 -0.2371 0.3278 -1.4689 -1.4888 -2.0998 1.3998 -0.9983 0.0916 1.1113 -0.54 -0.2404 1.8042 -0.165 -0.3276 1.0903 -1.5838 -1.3538 1.7534 1.9343 2.7038 1.7221 2.5155 0.2367 -1.9704 -1.9948 -3.0757 2.32 1.5686 1.6841 1.1116 -0.6676 -0.9438 2.1475 2.7045 0.3157 -0.68 -1.002 0.6669 1.7867 0.9586 -2.2273 -1.8416 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004A1FD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.0458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.942 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18269556035632661212 10974685 15 18189316005505546495 1100329 8 18411978040516395466 11370993 70 17749681692423805695 12156800 1 17838581764379228683 12422481 6 17765743564620493995 12597179 24 18128243678958334392 13149001 5 18201452405745999122 13617811 41 18259978297977183349 13726171 33 17834399295383788792 13911987 19 18262256463961589149 14068700 675 17544746833605129410 14787075 74 18272098158018289604 15721738 202 16702020937449360007 17492 54 18341057336763047727 17909252 39 16770678931259123719 20691752 17 18337934775353819533 20775438 99 17773287193127728559 21033648 29 18334290972297502381 22393880 68 18342728595091531789 23559900 14 17750234707911922381 238 59 18339077077729949515 3052486 1 18117276075919111178 3298306 158 18334287661151406465 392239 28 18341343240077985043 469060 322 17896029022633246535 484989 97 18339370754793683294 508706 21 18192710266192887543 6669772 16 18340755031416458778 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.35 10.02 4.55 2.19 4.98 4.56 0.29 -5.98 -4.33 -1.5 1.93 -0.33 -0.69 2.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1299.714 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 140 38 61 132 134 104 46 152 174 157 101 178 21 118 156 149 4 139 110 15 59 164 135 60 112 128 123 122 131 48 138 76 68 145 143 79 113 55 133 10 8 27 81 74 2 88 150 71 65 19 77 175 105 75 90 119 162 130 31 20 108 163 24 22 58 52 87 158 49 99 39 51 3 82 56 127 9 32 29 93 103 172 25 177 72 57 47 5 160 141 80 129 120 153 85 62 136 13 116 161 70 170 28 100 6 45 7 53 78 41 98 34 106 176 115 137 40 17 36 117 14 111 121 173 91 54 95 16 43 66 169 86 144 114 84 89 124 35 42 23 148 126 159 37 30 26 165 167 69 18 151 83 155 107 102 147 125 44 146 33 168 11 142 96 171 97 50 73 64 63 12 154 94 166 67 109 92 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 1.45 10 -0.91 11 0.3 12 0.14 13 -0.14 14 0.12 15 -0.15 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.34 21 -0.01 22 0.08 24 0.08 25 0.36 26 0.28 27 -0.15 28 0.28 29 0.06 3 -0.43 30 -0.15 31 -0.15 32 0.66 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 49 0.15 5 -0.57 52 0.42 55 0.15 56 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 11 12 13 14 rings 6 13 14 15 17 18 19 rings 6 21 22 24 27 30 31 rings 7 2 4 22 23 24 26 28 rings 32 0 0 0 0 0 0 0 1 1