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-1.1884 1.302 0.545 -3.3118 -2.541 -2.8723 -2.0871 -0.175 0.8435 -1.8069 -1.3442 0.215 2.3864 1.6733 0.7247 0.1134 -0.0772 2.7093 -0.3773 -0.5522 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BC4AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.4828 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.188 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18057614162073827441 10391435 84 18269824351520335560 10462674 369 17610934509199230494 10838868 158 18127993918263198758 11285246 1 17822294651296851233 11374522 301 17684952570749896578 11374522 58 17757577492162051851 11409948 41 17553181609348461327 117089 54 18340772636292713358 12120059 20 18408608072274720176 12128747 34 18334853935452414822 12645989 146 18271526514978169967 13402501 40 17831568040230501225 1361 87 18411974733043190972 14251757 5 18334576810891985018 14279260 333 18195240015279987534 14659021 117 18268426824691194704 14866123 147 18413394224968404849 14931854 50 18261660498874183559 15351339 4 18116423752650260506 15392192 29 18129391401652250908 15968369 26 18122320622652321696 16993438 75 18340770338416664294 17492 89 18270956955222599061 17627616 140 17972029250140239051 17909252 39 18267590302300310272 19246450 95 17842581556423127625 19301676 85 18197492922925781383 19311894 1 18340486656158702641 19315958 150 18123468547963322097 19611394 137 18340758317905477080 21133410 32 16807040794802904098 21196832 93 18410581691298811174 21675837 1 17037824639210707314 23428019 142 18263078816817331494 23466295 7 18335147522457848305 23559900 14 18341320167524817697 23572383 38 17903343046784165675 25025965 108 17342632506439078862 2835447 4 15621105409557373260 395649 100 18338520717301417494 404807 14 18339928246577186819 437795 96 17905602551363595834 4394409 98 17323201876585483869 4435113 14 18272097071713583782 463206 1 18340211786805114128 474144 1 17389923592228005731 49967989 163 18267883683469795030 508706 21 18187640340746831955 54324442 115 18409451405345019186 6376802 90 18263901320309368061 6431902 208 18201151066709114180 6695519 79 17120568927570734033 9980921 52 17414975131939644847 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 633.7 15.88 7.2 1.57 18.98 0.07 0.13 17.5 6.56 -1.99 -2.83 -1.62 0.11 4.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1363.815 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 69 27 39 44 17 30 10 86 60 88 37 29 38 26 61 95 14 23 65 35 62 16 31 2 20 49 55 75 77 40 92 89 13 84 12 68 76 42 54 64 70 66 57 74 53 41 24 71 46 48 73 63 8 34 25 81 32 9 15 72 5 28 7 67 43 85 50 59 3 58 19 93 87 52 6 22 82 91 79 78 36 45 56 47 51 94 18 90 33 21 83 80 11 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 0.91 11 0.3 13 0.37 15 0.37 16 0.1 17 0.71 18 -0.15 19 -0.15 2 -0.57 20 -0.05 21 0.09 22 -0.15 23 -0.15 24 0.05 25 0.33 26 0.63 27 0.18 28 0.05 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.13 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 51 0.15 52 0.15 53 0.5 54 0.15 55 0.15 6 -0.52 7 -0.84 8 -0.73 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 8 donor 1 9 acceptor 3 3 4 26 anion 5 1 9 20 24 25 rings 6 16 18 19 21 22 23 rings 6 28 29 30 31 32 33 rings 6 7 11 12 13 14 15 rings 33 1 1 0 0 0 0 0 1 2