56667536 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 59 60 8 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 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 28 29 29 30 31 31 32 32 32 33 33 34 12 13 16 8 13 38 10 14 16 12 20 41 15 17 9 12 35 11 36 37 13 39 40 18 19 15 21 22 17 28 25 42 26 43 23 29 24 44 27 45 31 32 27 46 30 47 30 48 49 50 51 52 33 53 54 34 55 56 57 58 34 59 60 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 8 4 9 12 35 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2.6969 -0.3246 -2.4042 0.258 -2.7822 3.4878 -5.017 1.4167 1.6255 -1.6298 0.6904 2.6094 -0.5198 -3.6205 -4.7196 -3.0483 -4.2572 -0.5452 1.0614 4.6947 -3.3849 -5.5632 5.4709 -4.232 -1.4097 0.1969 -5.3217 -4.5688 5.1052 -1.0386 6.6577 5.0556 6.292 7.0683 1.2545 1.5297 2.6576 0.0597 -1.9268 -1.2404 3.2494 -0.8459 2.0203 -2.5539 -6.4187 -4.0423 -2.3715 0.4855 -5.9823 -4.7448 -3.7281 -5.4633 4.5673 -1.712 7.2747 5.7732 4.9935 4.0868 6.6136 7.9925 -0.6313 -1.117 -3.8665 0.2665 -1.5647 -0.0912 -2.289 0.8818 2.2964 -1.1917 3.3185 -0.0254 -0.6874 -0.5525 -0.9449 -2.9097 -3.2091 3.5671 4.0146 -0.824 0.8158 0.0304 -0.7872 1.7775 4.5119 4.9596 1.3854 -4.6554 -1.5904 5.2082 -1.517 0.0248 -2.3202 -2.2835 0.9113 2.3063 2.619 0.4873 -0.4651 -2.0676 0.4615 3.0327 3.8277 1.1756 -0.2654 2.8326 4.7059 5.5011 2.1316 -5.1736 -5.1217 -4.745 -1.6709 5.9436 -1.5 -0.0615 1.0859 -0.316 -2.9168 -2.8516 1.9811 -0.561 0.8405 1.2133 0.6592 -0.1613 -0.9157 0.607 1.1607 1.4706 0.5624 0.9164 0.5732 0.1134 -0.6624 0.4275 -0.4209 1.1599 -0.5879 -0.2496 0.3241 -1.2132 -1.4079 -0.2296 0.6072 -1.1407 -0.9983 -0.688 0.8411 -0.5431 -1.4755 -2.5916 0.7736 -0.3848 -0.4777 2.2552 0.9662 2.1852 2.2338 2.0021 -0.98 2.0571 -1.0641 0.9206 -1.8163 -0.0577 1.073 -2.0369 -1.4293 0.2586 -1.2089 -1.3108 1.7743 -0.9735 -2.3699 -3.415 -2.328 -2.9718 1.6225 -0.4372 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360AD9000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.0354 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10815517 723 18271532975035984633 11513181 2 17907290306381148367 12633046 712 18262231247929266439 12788726 201 18189050889631900976 13636023 51 17845073212837252938 13690498 29 18336835315435131407 13761468 95 17752482053865744581 13782708 43 17560522803393695342 14117953 113 18340193095856658357 14251757 5 18335141942715107840 15183329 4 18334575707365269890 15276724 80 18340208493119124812 15328829 1 17387405749814026720 15775530 1 17319874050199154570 15876981 60 18334023782434278996 16628084 112 17974850571223100243 16992727 255 17969782973506810077 17492 89 18196365055945067447 17686467 74 18343862235030348248 19311894 1 18410292510744576539 19958102 18 18051415067965499814 21133410 32 16083083894691050562 23559900 14 18269543013776785379 24893992 56 18409164386857499229 249057 3 18413665808476988759 255183 313 17981909452789651705 255183 451 18269838786188142255 3004659 81 18186801362447343098 3103668 31 18262792944253702133 4046055 25 18408042905764720252 4280585 95 18411133619675398424 437815 12 18131066013679539256 44062 13 18341610451537494135 49967989 163 18266480757998332654 6608658 132 18262514776015953321 6700243 42 17913806922720280374 70251023 43 18049164663948049667 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 15.3 6.86 1.56 17.88 6.74 -0.34 -17 -6.62 -6.43 -0.59 1.53 0.06 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1431.221 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.7 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 116 187 175 102 182 82 101 99 36 96 141 173 71 149 181 104 153 17 143 112 122 138 197 67 160 159 85 76 87 178 147 47 186 158 16 72 108 133 6 164 43 68 125 199 3 92 24 126 55 23 37 38 145 70 161 9 66 170 53 174 73 57 28 176 63 69 189 179 61 129 2 90 56 94 89 128 86 59 60 188 40 134 46 130 111 22 171 162 39 25 91 136 7 148 62 193 12 54 78 165 52 119 183 97 103 42 139 10 144 77 146 41 21 156 132 30 44 32 172 124 121 115 13 4 168 191 48 114 123 18 58 120 15 26 84 118 190 135 106 95 33 14 49 152 31 75 74 79 157 150 140 8 113 151 34 98 29 45 177 110 166 83 184 169 20 107 50 65 117 142 64 11 137 5 81 109 196 127 51 180 80 27 195 198 155 194 88 19 154 35 105 131 185 167 192 100 163 93 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.57 10 0.36 11 -0.14 12 0.57 13 0.57 14 0.12 15 0.18 16 0.63 17 0.39 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 -0.15 38 0.37 4 -0.73 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.55 60 0.15 7 -0.63 8 0.36 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 1 7 acceptor 6 11 18 19 25 26 30 rings 6 14 15 21 22 24 27 rings 6 20 23 29 31 33 34 rings 6 5 7 14 15 16 17 rings 34 1 0 1 0 0 0 0 1 12