51750918 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 61 62 8 8 8 8 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 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 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 17 17 18 18 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 31 31 31 11 15 19 30 16 10 11 14 8 15 38 16 20 42 9 11 32 12 33 34 13 16 35 15 36 37 17 18 19 39 40 21 24 23 41 26 25 43 44 22 45 23 28 46 47 48 49 27 50 51 29 52 31 53 54 55 56 57 30 58 59 60 61 62 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 8 6 9 11 32 1 1 10 5 16 13 35 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 59 60 61 62 0.4114 2.6851 2.0232 0.0475 1.0455 2.7526 -1.8358 2.6695 2.9819 -0.2534 1.2722 2.5475 -1.2944 2.1144 2.681 -0.6307 -1.4952 -2.0607 2.8043 -2.4376 -2.4625 -3.2287 -3.0279 -0.6867 -3.3802 4.1081 -4.5499 -4.2624 4.1294 2.8371 -5.5043 3.4341 4.0657 2.503 -0.1974 3.1922 1.5042 2.8173 2.8427 1.6915 -1.9488 -2.3225 -2.9784 -1.6465 -2.6207 -3.6188 0.3407 -0.7045 -1.0886 -3.7672 -2.8224 4.9408 -4.1921 -5.101 -5.0757 -4.713 -3.8124 4.98 2.3584 -5.919 -6.3366 -4.9942 -0.9413 -4.6772 2.8599 1.8194 0.1432 -2.4048 2.3176 -1.144 -1.4918 0.6911 -0.6455 -2.9507 -0.3901 0.4578 -3.4936 1.6674 -1.0009 -0.775 1.7481 3.2558 -1.9965 -2.3815 -1.7707 -0.6056 2.5833 2.0668 1.8752 -3.4464 3.4641 3.8998 1.2662 -0.4603 -1.4321 -0.8404 1.3156 -3.4984 -3.0376 -2.5039 -0.3518 0.5558 -0.3275 2.1331 3.993 3.7826 -2.4782 -2.0614 -0.9642 0.4743 -1.0581 3.3446 1.8577 1.3802 1.0874 2.5931 -3.3119 -3.4231 -4.4312 4.0771 4.8662 2.0346 0.7723 0.52 -1.5085 -0.741 1.0572 -1.3504 0.4663 -0.1803 -0.0834 -0.8617 -2.3047 0.7714 -0.6754 -2.4442 0.9451 1.4179 -1.0425 -0.3363 2.183 -0.1549 1.0814 -0.99 2.3206 1.2206 -0.0173 3.3748 -1.9824 0.7799 -1.295 1.3672 0.5562 0.7368 -2.3103 -0.4978 -2.4696 -3.0424 1.6702 -3.1361 -2.7616 0.828 1.4956 2.4226 -1.1374 0.7891 -0.3871 -1.5347 3.2827 -0.8819 3.2746 3.5449 4.2893 -2.6703 -2.5872 0.7279 -0.6269 -0.6761 0.6459 2.3653 1.2072 0.2957 0.6766 -2.9704 -1.7991 -2.9279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315A80600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.7615 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18188478164665313773 10906281 52 17753625825390078801 11285246 1 17625259711046948743 11578080 2 18198368254092480321 12160290 23 17603879883834305569 12293681 25 18339922623757666155 12597179 24 18337376219204936101 12788726 201 17241341316421472483 13149001 5 18193563263629848540 133893 2 17775011141845505440 14840074 17 17689443001896318584 14863182 85 17837236009196181090 15420108 30 16897097625957658513 15775530 1 18409459063265751088 18915476 22 18273496796875286549 20600515 1 16880472868131676723 20642791 13 17969773280303198833 20775438 99 18265592378314423103 21033648 29 17912065455053162208 22182313 1 18337115648118514925 22907989 373 17331442712114713278 229495 10 18060137673817659159 23419403 2 18269012941165193845 23557571 272 18113901623457596549 23559900 14 18410852127629159496 394222 165 12961714393403421731 4015057 19 18197497329292668612 44802255 64 17979075209141804068 469060 322 17766542926389148247 57527452 28 17340144633552346955 6669772 16 18263063453982921265 7399639 24 18267026252618671171 81228 2 17968672587322176345 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 8.3 5.57 2.69 4.1 1.08 0.38 -2.48 -2 -2.4 -1.61 1.14 1.07 6.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1267.354 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.3 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 149 22 124 41 96 192 52 113 69 194 229 214 208 93 101 70 221 53 216 123 25 168 57 64 217 105 140 195 137 18 144 46 209 74 200 71 165 10 187 37 13 174 67 103 51 146 112 89 158 180 201 227 94 150 196 36 127 203 153 109 225 228 48 50 78 92 32 207 99 117 147 181 42 220 102 171 176 173 202 160 79 88 133 132 141 90 65 11 152 9 82 163 170 211 86 26 23 212 189 154 77 3 156 28 166 218 219 179 162 185 130 5 104 6 75 151 55 210 188 87 183 161 119 62 106 182 63 38 172 8 136 167 148 175 35 100 122 164 16 33 139 21 138 143 120 121 95 60 204 68 177 226 15 81 118 178 135 34 47 199 193 159 191 206 129 19 61 43 169 145 44 116 83 91 72 97 20 125 27 215 223 4 197 59 224 198 2 134 54 58 205 7 66 17 131 128 40 222 157 115 155 186 84 213 184 98 85 73 30 111 39 49 110 12 126 190 76 56 108 29 31 114 107 80 142 14 45 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.5 11 0.57 12 0.06 13 -0.14 14 0.48 15 0.57 16 0.57 17 -0.14 18 -0.15 19 -0.04 2 -0.57 20 0.3 21 -0.15 22 -0.14 23 -0.15 24 0.14 26 -0.15 28 0.14 29 -0.15 3 -0.28 30 -0.01 38 0.37 4 -0.57 41 0.15 42 0.37 45 0.15 46 0.15 5 -0.66 52 0.15 58 0.15 59 0.15 6 -0.73 7 -0.73 8 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 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 31 hydrophobe 1 4 acceptor 1 6 donor 1 7 donor 5 3 19 26 29 30 rings 5 6 8 9 12 15 rings 6 13 17 18 21 22 23 rings 31 2 2 0 0 0 0 0 1 6