37030100 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 16 8 8 8 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 14 15 16 16 16 17 19 20 20 21 22 22 22 23 23 23 24 24 24 7 17 13 16 15 24 18 8 18 28 9 17 9 10 10 11 12 25 12 26 27 15 20 19 21 22 19 18 29 30 23 31 21 32 33 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 -5.1282 2.3898 3.9689 -0.0838 -0.9011 -6.3763 -4.1896 -2.2738 -5.0342 -2.8057 -3.0938 -4.4709 3.6744 6.2795 4.4613 1.4614 -6.5382 0.0797 5.7639 4.1901 5.4928 7.6717 -7.8413 3.3035 -2.2237 -2.6766 -5.1024 -0.5823 1.6622 1.4611 6.3739 3.6213 5.8863 8.3738 7.9577 7.7695 -7.838 -8.0826 -8.6439 2.9632 3.9892 2.432 1.8119 0.0774 2.2901 0.8721 -1.2809 -0.3748 0.3706 -1.0833 -0.7006 0.2 -2.164 -1.987 -0.0816 -0.4303 1.0296 -0.9396 0.9119 -0.3288 0.8553 -1.3673 -1.5415 -0.6171 1.6089 2.8691 1.078 -3.1616 -2.8382 -2.2397 -1.3992 -1.7003 1.7248 -2.2578 -2.5478 -0.6332 0.191 -1.5552 2.3819 2.0762 0.903 3.869 2.959 2.2698 -0.1544 -0.9171 -0.3076 -0.7071 -0.2082 0.404 -0.0342 -0.0488 0.2727 -0.1992 0.2566 0.4194 -0.4545 0.4812 -0.1516 -0.6019 0.202 -0.5137 0.3162 -0.2898 0.1779 0.9819 0.2629 0.8134 -0.4347 0.3729 0.6577 -0.0844 0.3747 -1.3904 0.5489 -0.5402 0.2948 0.1424 1.6638 1.5388 1.0381 -0.6972 0.5004 0.5309 1.6619 1.0959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 023508D400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.0257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.684 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259992586789368689 100830 39 18335700490554397901 10162869 55 18130493206813038901 10299344 5 17676209065960621094 10319926 262 18337383937171145898 10968037 39 11095881562923861871 11089746 13 18341608230912100247 11719270 70 18059857242703267886 12236239 1 17968098646188579263 12616971 3 18059571442604195822 12778500 126 18334011675364400808 13167372 99 18413392024995661144 13288520 33 8934997063120726123 13533116 47 17676763172333956450 13668630 136 13118001076467049658 13785724 45 18053106117124345774 14123256 10 9871744698158700010 14251764 18 18334576858220904398 14933364 13 18408325483893813244 15142383 8 18341610408956326376 15183329 4 18272095984612175384 15348495 7 18262522609946682435 15419008 145 18263353703931856688 15461852 350 17632292410603594615 15475509 35 17023724768778128104 15537594 2 13190336898396988808 17844677 252 18338242659983952761 2026 5 14780648415949389848 20281389 69 18334297548461637765 21033648 29 18201145654702090088 21150785 3 12031783669299195626 21267235 1 18410575055901431590 21315763 129 18411981398721397669 21315763 28 18410855482130856751 21315764 268 18408882966755352357 21344244 181 14201396033445681840 21774942 28 17417258606825757913 21859007 373 17896312520322996653 2297311 6 8358258142591156047 23081809 10 18114185292867437142 23424782 7 9439392536618779319 23536379 177 18408323284870785218 23559900 14 18341609334549818832 246663 6 13190344547527799843 2838139 119 18342171160008155997 300161 21 17060617802430515846 312425 54 17967529112234935962 4073 2 17968383454445241818 4325135 7 10159693599112116314 5104073 3 18336269045239115691 59755656 520 16950285118061440299 636775 72 18131070390658273417 9995097 60 18411419501040479150 999808 66 11095873909556274973 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.19 22.2 2.32 0.8 2.19 0.82 -0.02 3.94 -5.06 0.22 -0.32 -0.47 0.03 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 999.979 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 119 217 175 176 130 17 228 103 27 89 229 108 120 183 212 170 23 128 114 133 64 224 126 181 11 203 107 109 115 215 63 153 71 198 30 147 149 125 99 28 39 60 211 184 140 157 88 86 16 186 191 232 171 172 233 81 14 37 216 185 5 25 104 54 101 59 174 167 91 220 127 204 97 3 209 4 21 194 31 111 58 182 85 178 2 195 68 36 146 132 20 139 96 188 6 110 154 192 61 137 8 83 214 152 199 52 129 24 163 156 187 57 33 144 44 80 43 116 50 40 166 95 77 93 200 201 105 10 13 100 32 193 213 150 219 196 73 79 102 117 226 45 121 145 12 168 42 151 70 118 159 106 202 65 46 82 92 223 29 141 35 22 124 123 225 155 51 15 131 207 78 136 208 180 56 227 189 112 76 173 18 87 67 218 134 38 49 164 190 230 142 148 138 206 222 113 160 48 9 94 47 197 169 62 84 231 98 41 162 221 72 179 53 135 66 143 69 158 90 34 122 177 75 55 234 26 74 161 165 7 210 19 205 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.14 15 0.08 16 0.34 17 0.2 18 0.57 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.18 24 0.28 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.36 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.55 6 -0.57 7 0.04 8 0.12 9 0.23 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 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 7 9 17 rings 6 13 14 15 19 20 21 rings 6 7 8 9 10 11 12 rings 24 0 0 0 0 0 0 0 1 2