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3.2903 3.5102 1.0332 3.3871 4.8724 2.2681 1.036 0.5459 -0.1544 -0.2989 -1.5071 -2.8417 -2.5902 -4.1009 -1.8843 -4.0772 -3.5637 -0.8164 1.7049 2.9015 2.3546 0.709 3.8705 0.9878 1.4692 1.9987 0.2791 4.1523 3.5696 4.1149 3.902 0.075 4.309 5.5343 4.9854 5.1974 2.2917 -2.1088 3.6681 -1.8999 1.489 -1.5512 1.2666 -0.7074 -0.0682 1.4532 -0.0687 0.7528 -1.0308 0.3383 -0.863 0.7853 -1.3694 1.7815 -0.6483 0.9285 -1.8122 2.3873 -0.6745 1.964 -1.3827 0.3357 -2.5467 -2.3317 -0.7977 0.1008 0.8581 -1.4451 -0.1454 0.7532 0.6301 0.9463 -2.277 0.621 -1.6218 1.3533 0.7113 1.0977 1.1286 0.2662 1.2713 1.7453 -2.3983 -1.4639 2.1024 0.6099 2.4386 -1.2165 -3.2897 -2.9014 0.2006 1.8595 0.5795 -1.4504 -1.9169 -0.2373 1.3542 -3.3263 -1.9516 -2.2293 0.2947 -2.2615 -2.1047 -0.6422 1.6425 0.4622 1.673 1.5149 0.0534 1.2155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 032D8B2100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 206.3242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18201446822515666537 11621639 179 18193849145744178772 12128747 34 16953105210693574107 12422481 6 18187378631209715293 12608794 3 17677890313154142068 12655364 131 17971720421007151666 13583140 156 17823413791147274271 13726171 33 18131636716107056403 14565420 104 18334579027274458264 15219462 58 16083032006800489975 15297060 5 17632293445543233490 15392192 104 16662366981842298489 15420108 30 18342170055489053830 15448158 71 18407759235459062365 15815584 197 17972351506158076641 19319366 153 18335421240386097115 20511986 3 18413106156562812193 20715895 44 18131075900736738460 21033648 29 18187373172649069152 21033650 10 18125743407176760564 21987483 16 18261120647887883227 23191077 185 18343861113358367223 249057 3 18059303037493003062 27425 322 18411141316109450478 3388396 114 17047386550043159965 3411729 13 18337679619941836881 376196 1 18341335561077529078 4112364 45 18338511945827789928 469060 322 17676765478741450239 563151 74 17968099690329947371 57527358 35 18130504240927505030 6036956 94 17474668828849437804 6376802 137 17470445600328782034 79837 15 17896885559139063986 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.66 15.07 6.3 2.68 10.23 0.43 -0.32 23.2 -6.6 -4.68 -2.56 0.58 -3.19 -3.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1816.439 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 451.7 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 130 56 144 72 158 102 140 146 70 175 60 31 120 83 173 91 113 112 77 67 116 76 177 133 23 108 186 145 30 147 117 68 49 64 24 88 174 182 138 148 181 96 135 53 55 106 46 142 123 167 180 153 20 164 93 178 94 152 137 129 124 62 50 161 185 171 184 58 34 78 105 127 27 85 170 95 179 89 74 37 71 97 10 136 81 111 131 115 28 73 69 61 92 39 14 66 29 110 104 42 99 118 166 48 154 109 151 101 150 47 82 169 98 128 12 141 40 4 156 103 132 52 32 100 5 84 162 168 25 126 75 149 33 44 15 90 63 80 38 18 21 189 11 45 35 57 86 22 51 87 41 9 172 43 8 114 157 26 6 16 17 7 54 2 13 119 19 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 53 1 -0.18 10 0.35 11 -0.14 12 0.57 13 0.12 14 -0.14 16 0.44 17 -0.15 18 0.09 19 -0.15 2 -0.18 20 0.18 21 0.18 22 -0.14 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 0.44 31 0.3 32 -0.15 33 -0.15 34 0.08 35 -0.14 37 -0.15 38 0.28 39 0.16 4 -0.57 40 -0.15 41 0.28 42 0.16 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 59 0.15 6 -0.36 60 0.15 64 0.15 68 0.15 69 0.15 7 -0.48 73 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 19 21 23 rings 6 14 18 20 24 26 27 rings 6 22 28 29 32 33 34 rings 6 9 35 37 39 40 42 rings 42 1 1 0 0 0 0 0 1 1