10343784 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 17 17 8 8 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 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 19 20 20 21 22 22 22 23 24 24 25 25 25 26 26 27 27 28 29 29 28 30 13 23 18 21 19 23 10 11 12 9 16 19 10 15 31 32 33 13 34 35 14 36 37 14 38 39 40 18 20 17 41 42 18 43 44 22 21 45 46 24 47 48 25 26 27 49 50 51 28 52 29 53 30 30 54 1 1 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 9 8 15 10 31 2 1 13 3 14 11 38 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 -6.1296 -7.7687 4.352 2.4536 -2.9669 5.8221 2.3764 -0.646 0.6187 1.1555 2.1615 2.9325 3.3961 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1.5216 2.2287 1.5532 -0.3872 1.0249 -1.2016 -1.6161 0.2766 -1.2786 -1.9011 -2.8951 -1.7404 1.4218 -2.3687 -2.6436 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009DD56800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.9685 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18201719497024850628 10319926 262 14045752534234044991 10369192 42 17317039478910557213 11315621 136 18335144214768618674 12107183 9 18270131093947956841 12553582 1 18190178984040158872 12730499 353 17972037204698862569 13009979 54 18131076991262955625 131258 43 18273222980627202284 13533116 47 18338791343042447411 13540713 5 18271260356271444585 1361 87 18114188566429543619 13673619 4 17632010854492386482 13690498 29 18188210905819259223 13757389 114 17765727823370395152 13782708 43 18188760778341815711 14068700 675 18341331085457602534 14114211 68 17827661440361222236 14117953 113 18130503042747498631 14863182 85 18267571580696096664 15392192 29 18269569264390519379 16989378 47 18412271622989745654 17686467 74 18339918213881502906 1813 80 18338505344879631242 18222031 100 18339914931529365190 19026451 147 18335695049041239362 19319366 153 17982171424277516813 20775438 99 18122891290371765118 20775530 9 18341602681756500299 208703 8 18341336604517244750 21033650 10 16153698792197964781 21120745 212 18198067980418500304 21344244 246 18335993060132741164 21716022 299 18337405923262371156 23559900 14 18409158935678538587 25222932 49 17837774787632927687 255183 451 18413673504193304711 3004659 81 18334852810175744303 345986 75 17775011232430352441 34797466 226 16878774046164408445 3737641 26 18262242243683521993 4280585 95 18263638464478770986 44280117 145 17983864385640009206 46194498 28 17895466029081227773 613672 6 18266437872164306211 6201320 77 15480441339789729222 6669772 16 18123196959711137812 6700243 42 17555477041554473518 70251023 43 18409733941209475584 7970288 3 18339642239555611822 9849439 229 9799106596320504786 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.69 16.29 5.09 1.7 18.31 3.67 -0.15 -20.29 6.24 -7.7 0 -0.25 -0.68 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1243.295 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 83 108 197 77 47 122 240 235 159 115 218 230 88 237 175 236 188 85 200 233 68 239 216 34 105 123 53 12 167 39 193 250 209 132 23 176 87 129 117 243 166 6 177 52 16 168 195 215 162 55 59 208 93 107 202 130 191 205 186 194 232 7 24 222 97 213 180 64 110 95 206 189 228 226 71 196 231 36 35 43 50 179 227 248 42 169 134 217 211 113 76 114 207 66 86 18 67 58 147 212 190 51 90 81 214 182 157 192 140 245 70 10 251 225 20 91 17 128 104 242 220 201 72 63 124 156 57 210 151 135 163 78 221 21 131 32 178 247 109 171 249 143 170 241 48 119 2 173 118 54 204 164 120 46 185 100 234 126 148 9 30 40 203 141 61 121 41 198 4 5 184 98 96 139 99 102 127 199 33 145 45 82 152 238 174 150 3 138 80 65 137 31 160 101 146 60 187 56 84 19 89 244 103 142 183 69 15 26 149 79 25 219 181 27 116 165 133 74 229 75 92 154 224 246 11 155 22 111 37 28 144 158 73 153 29 44 112 8 172 14 49 125 106 94 62 38 161 136 13 223 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.28 15 -0.18 16 0.3 17 0.18 18 -0.04 19 0.57 2 -0.18 20 -0.15 21 -0.01 22 0.2 23 0.66 24 -0.14 25 0.06 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.43 30 0.18 4 -0.28 45 0.15 46 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.81 8 -0.66 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 4 15 18 20 21 rings 5 7 11 12 13 14 rings 6 24 26 27 28 29 30 rings 6 8 9 15 16 17 18 rings 30 2 2 0 0 0 0 0 1 1