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2.325 0.2208 1.2225 -3.0597 1.3027 -0.2618 0.4174 -1.2955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C26100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.9733 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16298388002536703908 10411042 1 17827349987810829330 10554248 39 18058439907647500565 10906281 52 18341900696673620110 11135926 11 18187638120712924558 11646440 116 17095521812065858532 11796584 16 14908176469248379118 12236239 1 18341610400034153963 12403259 415 17095239189947439007 12616971 3 18409724032693640595 12788726 201 17918001537725912760 13533116 47 18409726236623676634 13583140 156 15430302663915846299 13690498 29 17202193213615447039 13782708 43 14923944544106501961 14394314 77 18411704279227673713 14790565 3 18412547604740298185 14840074 17 18334577949343129261 14849402 71 18336831986735217945 14856354 85 17988359390768736823 15081414 286 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18341322353420266395 25269216 80 17202758332358158023 3004659 81 17988649554126410406 335352 9 18260551130987370822 3472631 163 18341901822292311156 34797466 226 15841548630218876560 3610482 184 18272094945519889631 392239 28 15430046469739307645 397830 11 16805899492615648073 4073 2 17895483621367447106 4093350 32 18131635569852032510 4098825 35 17917437510025518830 4112364 45 15575289825970868886 4340502 62 16660364779293887994 44880568 143 14979951450670771129 497634 4 18337100276773753311 5104073 3 18041272279326262906 5265222 85 16987994032659952534 5758199 1 18335139834688135832 57724786 102 18187369835095243060 59521660 218 17748821900760046026 59755656 215 15123514691945509580 59755656 520 18335138725885115787 6328613 192 18413671318113206921 6608658 132 17846230912218374841 7226269 152 17560803217302130305 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.38 18.53 2.44 1.59 0.85 0.03 0.46 -10.41 -1.18 0.61 -0.14 -1.13 0.33 -3.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1319.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 14 0.06 16 0.28 17 0.06 18 0.27 19 0.27 2 -0.57 21 0.45 25 0.28 27 0.27 3 -0.68 4 -0.81 70 0.4 74 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 5 5 6 7 8 10 rings 6 11 14 20 23 24 25 rings 6 4 19 26 27 29 30 rings 6 4 9 12 16 18 19 rings 6 5 6 9 12 13 15 rings 6 7 8 11 14 17 21 rings 31 12 12 0 0 0 0 0 1 3