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1.0435 -0.7855 0.1736 -0.2333 0.2092 -0.1709 0.1377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002D51100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.6374 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 15051746299488097140 10622 236 18342734126349947702 10670039 82 14707200024336060615 11135609 149 18337661014239021372 11135926 11 18119541079058856956 11227688 84 18117844300715306066 11410812 94 15936683767419500046 11497681 19 18272373032780539166 12166972 35 17894639162251578238 12342043 65 17605573247625713163 12422481 6 17274834505892033694 12633257 1 15985105240544093833 13540713 5 18265078901884484312 13673619 4 17386300882256634739 13782708 43 17677333947638773699 13911987 19 17540272250729734477 14429380 30 18335989679756310042 14950920 106 16343691141201763002 15183329 4 15502372314459912706 15320294 125 17489594493554233103 15361156 5 17973189257077963866 17492 89 18409174311556106320 17686467 74 18410568458873869858 1813 80 18200889460077346581 19303781 99 18408879633955916222 19315092 285 17632293531832723576 20554085 129 15553065242762144787 208703 8 18410013225774464562 21033650 10 15791728590091341989 21703447 108 18336537288181626024 22393880 68 17385715919846734802 23536364 44 18040710338331290321 23559900 14 18333734628409782488 23569914 152 18048847777282085727 25025965 108 18053643816812488058 2838139 119 13479134579915425534 34797466 226 16371575954435721909 3882209 13 17174866776089718098 4015057 19 18262524813243637779 46194498 28 17241612908077243660 513202 73 18341334392255476847 5364581 5 14045443596651434114 5874358 3 15696290011171954023 5937810 71 9077956724785680610 6034566 193 9223223053045179416 613672 6 18261661641324824376 6431902 208 18411136896967664158 6691757 9 17630052546694591913 6712543 237 15985106271547820206 7970288 3 18411984701567806819 86090 222 14096920884533781991 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.69 16.69 4.38 2 12.52 2.67 -0.89 -21.18 -0.83 3.36 -0.59 -5.17 -0.82 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1345.807 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 75 58 10 8 33 69 15 80 41 7 24 72 62 16 60 6 57 46 53 14 47 68 19 78 3 50 64 48 56 34 25 9 76 49 74 73 26 2 5 54 71 51 17 79 18 42 30 59 70 66 4 45 32 11 39 21 40 63 65 37 28 52 35 20 43 38 44 12 27 36 13 23 55 22 29 61 67 31 77 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 46 1 -0.56 10 -0.53 11 -0.57 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.56 17 0.34 18 0.66 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.09 24 0.08 25 0.47 26 0.05 27 -0.14 28 0.03 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.5 44 0.15 45 0.45 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 6 -0.65 7 -0.57 8 -0.16 9 -0.53 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 20 1 1 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 6 7 18 anion 6 1 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 6 28 29 30 31 32 33 rings 6 8 22 23 25 26 27 rings 33 5 5 0 0 0 0 0 1 42