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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 2.8651 -1.1592 3.2531 5.7613 -7.2229 7.3871 1.0941 0.3476 -1.0912 -1.9552 2.2871 0.1911 -3.4538 -1.2255 0.4625 1.6894 -1.7747 1.5751 -4.0274 -3.1763 -4.2764 -3.5997 3.427 -5.7806 -5.2276 -6.1525 4.7826 7.0368 7.9629 0.891 -1.0011 -2.021 0.0851 0.6898 -1.7881 -0.4195 0.5736 2.398 1.3897 -1.1748 -1.8365 2.2146 2.146 0.7481 -3.1241 -3.622 -4.0004 -4.0344 -2.8682 -3.4836 -4.5923 3.2939 -6.282 -6.1466 -0.7354 -5.5929 4.7205 5.069 7.9797 7.64 8.9747 -1.435 -2.2777 1.545 0.5819 0.6007 -0.9799 -0.573 0.7778 0.709 -0.4018 -0.2577 -1.6893 -0.4228 -1.7682 1.2986 0.6248 2.0822 -0.9851 0.9994 2.0719 -1.3462 -0.9396 0.4683 -1.1654 1.3198 0.277 -0.202 0.0772 1.01 1.4836 0.4787 -0.1406 -1.5413 -2.6591 -2.4999 1.0637 2.3888 1.3758 0.0307 2.8399 2.3931 -0.2271 -1.9192 -1.1282 1.9015 3.0655 -1.1406 -2.4003 -0.4859 -2.0265 -0.7159 -1.2124 -1.7744 -1.478 -3.1518 2.3412 -1.1761 -0.3097 1.9783 1.1234 0.5947 1.4684 -1.3235 -0.3056 -0.3138 1.0767 0.1909 -0.0173 -0.0405 -0.6088 0.0497 0.931 0.5872 -0.4731 0.0006 1.4081 2.0295 -0.4903 -1.4224 -0.4449 -1.0779 0.474 -1.9224 0.2633 0.3456 0.0665 0.5663 0.335 -0.316 -1.0361 -0.6826 -1.6787 1.1166 1.6691 0.46 0.5906 2.0119 1.4158 2.3981 2.9014 -1.0092 0.5599 -1.885 -1.3805 -2.1211 -2.16 -0.9456 1.5178 0.2928 -2.5986 -1.9811 -2.3325 2.3123 1.1059 -0.6374 -1.2844 0.0764 -0.1623 1.3864 -0.5298 -2.0739 -1.0287 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005701B400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.6121 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.024 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113620062987735001 10076449 9 18272658986442496048 10165383 225 18202568367531080875 106641 1 16298393478166195825 10674148 151 17846782893199133922 10930396 42 7925063652449831174 11089746 13 13614237088089011299 11524674 6 17203609306549511663 11578080 2 16300051421890314695 12011746 2 17561083605240521554 12166972 35 16805326608587754044 12236239 1 17240759558273505432 12403259 415 18271513256339773641 12596602 18 16805316656942741905 12633257 1 17846205679569521571 12788726 201 17917148282274389921 13140716 1 18336828719092559489 13224815 77 18335695027856358223 13631057 29 16515973687040887875 13726171 33 18263082111137252513 13914758 101 13398637129926833818 14790565 3 18410578426686335501 14849402 71 17458919252873869324 14856354 85 18114468945856900511 14955137 171 18041849518282767845 15183329 4 17561086899881416066 15685185 35 17024891483627770532 15849732 13 17603307055165589478 1601671 61 18272369767782201337 17349148 13 8142086472873479527 18608769 82 18334577970591242226 18681886 176 18260826042056898896 21033648 29 17988912414582829491 21267235 1 18260552237886166225 21521721 280 17846777447270461664 21792961 116 18129943373832254724 23035841 295 18408321086016055362 23198884 109 17676206870957760072 23402539 116 18412821400067362548 23559900 14 17917700358072172464 23569943 247 15625674778261691286 3009799 131 15267345119716420146 335352 9 18131632304817018437 347723 3 16128656345064122280 34797466 226 18411707586947564300 350125 39 18409446977254082416 4258327 124 15213885812576598686 4325135 7 17458065967225250989 4340502 62 16298107592400438969 5104073 3 18190165815559984665 5265222 85 18269839864825982574 559249 180 11600004353639300981 59755656 215 17846503612840136518 59755656 520 17821727260263499202 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 17.14 1.91 1.37 19.2 0.01 -0.05 -2.24 0.8 -1.2 0.29 -0.03 0.07 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 111 138 185 142 180 62 133 17 57 126 101 38 194 135 42 161 58 164 186 140 172 141 71 27 65 68 53 107 89 190 64 188 105 130 136 120 4 88 176 170 100 32 33 99 197 77 187 75 49 56 157 80 54 79 72 182 129 39 12 104 83 128 195 78 6 76 144 193 179 155 196 154 137 103 87 66 96 59 43 184 86 183 97 46 122 15 82 125 109 153 127 123 44 13 192 112 117 74 160 148 84 90 146 181 106 28 171 151 167 36 150 177 85 189 25 132 47 60 22 8 165 69 98 24 95 93 147 61 19 45 159 37 81 113 55 124 118 10 73 163 41 94 52 152 30 92 173 139 63 70 191 29 110 134 114 162 9 158 91 23 14 131 115 102 145 26 116 48 149 51 178 31 108 2 18 156 50 34 166 16 40 174 11 21 175 3 67 143 5 168 119 169 20 35 121 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 4 3 0 0 0 0 1 10