49843203 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 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 14 14 15 15 17 17 18 19 19 20 20 21 11 12 16 9 10 13 7 13 26 18 27 17 21 11 12 13 22 23 14 15 16 24 16 25 18 19 28 20 29 21 30 31 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 17 8 19 18 7 28 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 2.5698 3.19 7.3031 1.7013 -0.856 -1.6191 -2.9287 -5.8186 3.01 0.73 3.5363 3.8114 -0.6529 4.864 5.1391 5.6654 -5.183 -3.8788 -6.158 -7.3656 -7.0597 0.7342 0.9323 5.2758 5.7654 -1.439 -3.178 -3.4795 -5.9355 -8.3145 -7.8685 2.5771 -2.7611 0.613 -0.2795 -0.6923 -0.4205 -0.6218 -0.8236 -0.0711 -0.2327 1.2207 -1.1512 -0.476 1.4323 -0.9396 0.3522 0.2489 0.3187 1.2787 0.8809 -0.4529 0.7495 -1.0017 2.4394 -1.781 -0.2613 -1.5147 1.2188 2.2332 1.3804 -1.0684 0.809 -0.0193 -0.8431 0.7265 1.4593 -0.7186 -0.3582 0.2807 0.3595 -0.2969 0.3577 -0.0102 0.2673 -0.0136 -0.3817 -0.3832 -0.3009 -0.5803 -0.5565 -0.1556 0.3582 -0.7839 -1.0517 -0.0158 -0.6707 -1.7041 0.0502 -1.0413 -1.0084 -0.1889 0.7767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 02F88C0300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 37.068 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18051412860986280110 106641 1 14996288041227361821 11315181 36 8070026680165847735 11724838 91 12324244983559075184 12730499 353 18333733511596933450 12788726 201 17346321449332430091 12916748 109 17095239194221158117 13167372 99 18130509635237512825 13533116 47 18341047419715690434 14170010 4 18342174488481203112 14251752 14 17418093200527775921 14251764 18 18186516614045500586 14933364 13 18408886231125182149 15183329 4 17917994962410355249 15439362 3 18053943142000010576 17844677 252 18412548687272471257 18335252 114 18201710735508435901 18335252 98 18333739030914745459 20735858 18 7853575695481814372 21033648 29 18189049966372395568 220451 1 17917707998755824679 221357 26 18413106143535803896 22224240 67 14634869768662761808 22289505 5 18411696574224408820 23424782 7 18261679268055522067 23536379 177 18413388718282176443 23559900 14 18341608260797458424 29717793 49 16774085081243868220 3004659 81 17275100639303422298 3545911 37 18408603677515457805 4073 2 18041002877059970523 5758199 1 17240203218775795985 58260988 393 14851873752182849452 59682541 35 15574721317786803609 59755656 520 17603580855030974179 8272917 22 18342175549201079294 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.1 21.42 1.91 0.88 26.3 0.06 0.08 -4.02 -3.74 -2.48 0.28 -0.15 -0.06 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 845.075 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 174 89 34 133 172 175 48 163 51 68 118 93 67 69 30 148 84 103 101 75 52 31 5 125 65 72 92 138 2 54 96 122 45 71 8 23 143 66 134 155 102 135 41 167 111 37 27 124 6 149 177 158 10 141 170 126 171 11 43 98 166 35 82 144 57 42 140 128 74 150 104 130 109 129 113 62 110 173 88 64 44 18 159 97 147 15 12 36 50 132 151 58 176 145 21 99 70 146 33 90 153 116 165 86 136 161 49 162 26 100 139 76 4 24 115 3 25 156 108 157 105 121 40 20 107 154 55 81 91 164 112 95 160 32 83 78 61 142 79 59 168 85 60 77 22 14 117 17 63 119 169 47 46 56 80 87 53 131 19 29 152 7 13 120 106 28 123 94 73 9 38 137 39 114 127 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.34 11 0.18 12 0.18 13 0.57 14 -0.15 15 -0.15 16 0.18 17 0.17 18 -0.05 19 -0.15 2 -0.18 20 -0.14 21 0.38 24 0.15 25 0.15 26 0.37 27 0.4 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.06 4 -0.36 5 -0.57 6 -0.41 7 -0.52 8 -0.62 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 8 17 19 20 21 rings 6 9 11 12 14 15 16 rings 21 0 0 0 1 1 0 0 1 7