8273203 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 16 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 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 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 15 16 16 17 18 18 19 20 21 21 22 22 23 23 24 25 25 25 17 18 7 9 12 25 17 19 26 7 8 27 28 29 30 13 31 32 11 12 11 14 16 33 15 34 35 36 15 37 38 20 39 20 19 21 22 26 23 40 24 41 24 42 43 44 45 46 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 16 10 39 20 17 26 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 3.7754 -3.9998 -4.7936 3.2989 0.2709 -5.4551 -4.029 -5.5573 -3.0687 -0.7628 -1.7193 -3.4732 -6.9747 -1.1614 -2.5166 0.6502 2.7627 5.1092 4.6575 1.3699 6.4581 5.591 7.3612 6.9354 -5.4903 0.7612 -6.121 -5.8021 -3.3612 -3.6862 -4.879 -5.2451 -1.4102 -7.0252 -7.6757 -7.3042 -0.4279 -2.8201 1.1323 6.7977 5.2692 8.4099 7.6521 -5.405 -5.101 -6.5467 0.0369 -0.2605 2.2534 -0.1669 -0.3693 -2.0169 -1.4849 -3.344 0.6659 1.2666 0.3327 1.9213 -3.8931 2.528 2.8552 0.9254 0.0608 -0.3176 -0.3884 0.3335 -0.5185 -0.6704 -0.7961 -0.8715 1.9721 -0.0537 -1.2734 -2.1356 -2.2002 -1.3418 -4.0782 -3.2099 -0.6483 -4.8428 -3.196 -4.0707 3.267 3.8399 1.2069 -0.4611 -0.7315 -0.9549 -1.0884 0.9137 2.5929 2.2116 -1.6533 1.1788 0.3 0.8733 -2.7452 0.4505 0.4585 -0.296 0.7866 0.4353 0.8333 0.3465 -0.2646 -0.0071 -0.0517 0.4819 -0.2883 -0.6197 0.7015 -0.5066 -0.9541 1.7224 0.0752 1.3968 -0.9123 -1.7417 -0.0044 1.4847 0.952 -0.5746 0.1542 -1.3381 1.1871 -0.8062 -0.7348 0.7641 -0.3202 -0.3967 1.4172 -1.9837 2.7582 -0.1619 2.184 -1.1765 -1.7254 -0.764 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007E3D3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.4481 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17917135136523870864 10411042 1 18266741458502483995 11273773 118 8790609246930442047 11297750 10 18268140032998794945 11315181 36 18260555485230108544 11513181 2 18264489485915479851 11809386 21 18333450963268626675 11963148 33 18410852136410154494 12107183 9 16596173946699373712 12166972 35 17822854324628439167 12236239 1 17168153295212303192 12596602 18 18407761431004449616 13540713 5 18193297367264957129 13583140 156 18271232821261853256 13631057 29 18410575093422065891 13782708 43 18131070446086178586 14068700 675 18261391191217886773 15183329 4 15502367928723147667 15188451 53 18408318916957714210 17857418 61 17603589591305319968 19489759 90 18335986355019164752 20028762 73 18411421739230792658 20511986 3 17603579703852930040 21033648 29 17058630890957521064 21054139 6 18187085053215514162 21623969 137 16845578604088592574 21728266 224 18333731307982804769 2303208 19 17704080556126991774 23081809 10 17676214563376159756 23175994 123 13118583817461336212 23402539 116 17095530564871493024 23559900 14 18053682286611661782 23569914 152 13410678930030269394 23569943 247 14475575694539418788 23622692 118 18336548317340786053 255183 313 16845569854765672183 3633792 109 17168139082912014326 397830 11 18130497635135538616 4015057 19 15864370076512142428 49967989 163 18042144179052157498 5718773 13 18340485694382024739 57527295 17 12396572001196506033 6700243 42 17983893066461129732 67856867 119 17968107438551565644 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.22 19.5 3.15 1.56 10.56 1.4 0.67 14.85 -2.58 -10.54 0.1 1.67 0.2 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.749 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 173 122 217 205 189 46 125 87 85 131 137 76 150 190 129 53 195 220 99 120 214 197 13 184 199 201 177 171 164 29 211 180 108 206 74 23 43 117 101 22 114 37 141 28 135 182 17 126 144 192 15 194 118 215 134 35 202 146 142 181 104 159 147 70 97 32 81 136 124 130 5 49 115 174 212 106 207 57 193 170 12 119 143 16 140 34 2 219 67 93 111 110 179 116 183 198 167 77 166 83 107 132 59 21 60 50 160 55 176 103 161 3 169 178 88 20 61 168 200 165 121 41 98 18 63 86 208 188 36 26 158 8 94 218 102 186 128 112 156 191 44 196 221 45 153 105 92 6 56 187 100 148 113 9 138 139 48 157 185 154 52 38 24 64 210 69 172 7 72 84 42 33 80 175 162 133 216 127 68 155 71 25 145 152 51 19 91 58 14 149 203 39 78 123 79 11 82 75 73 10 30 90 204 223 4 62 213 54 27 47 95 66 89 222 40 109 209 96 65 163 31 151 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 0.03 11 -0.15 12 0.08 14 -0.15 15 -0.15 16 -0.18 17 0.33 18 0.04 19 0.23 2 -0.36 20 0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.49 3 -0.36 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 7 0.28 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 17 18 19 rings 6 18 19 21 22 23 24 rings 6 9 10 11 12 14 15 rings 26 0 0 0 1 1 0 0 1 1