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-3.4305 4.1986 2.5782 -4.203 3.1449 4.7087 0.1489 2.3143 1.4008 1.7064 0.7652 -1.2664 -1.5155 -3.2991 -4.0911 -3.4458 4.6236 3.8549 5.0129 1.8956 3.4167 2.0581 -4.1648 -5.2468 3.4346 2.29 3.96 5.2856 0.0334 -4.5659 -5.924 -4.0975 0.2043 1.0213 -2.4336 -2.6618 -0.6316 3.1732 -0.7767 1.0676 0.8893 1.8121 -0.131 -0.0703 -1.3502 -0.2028 -1.6362 -0.3926 -0.745 0.8197 2.0772 0.6981 2.0972 -1.9866 -0.8414 1.5231 2.4093 2.5224 0.358 -0.9353 -0.225 -1.2864 -2.0198 -0.2073 0.6736 2.3011 3.0231 1.7163 -0.1583 0.449 1.538 2.3234 2.0307 -1.7166 -2.6699 -2.5612 -1.4011 -2.2198 -2.8097 0.0515 3.9762 0.201 0.133 -0.0052 1.0888 -0.0433 -0.6582 1.4155 0.5401 -0.8101 -0.2072 -1.7444 -0.217 0.4819 -0.2046 0.2065 0.4411 -1.2358 -0.2815 0.6512 1.9699 0.0325 -2.0112 0.2568 -1.3873 -1.0252 0.474 -2.7006 -1.9592 -1.3044 1.5634 -0.8125 1.521 -1.3701 -0.3344 1.0871 1.2872 1.976 2.6277 2.4455 1.1033 -0.2872 -3.0319 -2.066 -1.5678 -0.4941 0.1787 0.8986 0.3291 -0.4392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001FEEC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.7217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.11 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17560526212853468680 10646746 165 18410576179969553196 1100329 8 16539336809681002052 11370993 70 18342737416295136710 11405975 8 18410857646272082897 12107183 9 18044927970520382440 12236239 1 17240202136053627413 12403259 415 18342184340851311053 12403260 363 18409164437552672461 12507560 40 18341609352115101984 12553582 1 15357693085303161788 12596602 18 17168148995986690289 12633257 1 18337096883590995760 12670546 56 18261104188570806409 128620 24 13326856638572987261 12892183 10 18263637527996584912 13134695 92 17060056982996910384 13224815 77 17703796945844873837 13544592 145 18196944274885907734 13583140 156 17346306137625994989 13675066 3 18344148089771257805 14178342 30 18187363233466849371 14251757 17 18271249313614347715 14251764 38 18130790018844403721 14420673 8 18189896418506498890 14866123 147 16688533979451037238 15042514 8 18190183571851876923 15375358 24 18272651238252941646 15788980 27 17846776291085482284 16752209 62 18260550026405237819 16988056 13 11300610490113473563 17349148 13 18342734143677548949 17492 89 18043815496512482283 1813 80 16370999686004954686 18186145 218 18200041642249449629 19784866 140 13840261434690635874 20600515 1 18335139752693789724 20645477 70 17346325873090469252 21033648 29 17988913466433150304 21065198 57 18410009948840504760 21065199 12 18339642342776381320 21065201 7 18335426750681307767 23402539 116 18412254065479839845 23557571 272 18412263930487306169 23559900 14 18200319810291123406 23598291 2 17386015004252760244 312423 11 17458921442958458165 4214541 1 18408884031616870297 474 4 14117515497652036442 495365 180 17703780393251729756 508706 21 18336551521370519495 5104073 3 18411139159982621032 59755656 215 18334857161336233519 602551 16 18260266309218332388 9709674 26 18342463646647822439 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.24 10.7 2.64 1.4 3.21 0.34 0.08 0.3 -1.94 1.66 0.17 -1.46 -0.35 1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 887.241 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 57 46 26 27 18 54 15 29 56 45 52 44 23 16 47 6 5 12 3 25 59 49 9 39 30 43 42 14 17 24 10 28 19 20 8 41 60 36 4 7 35 38 53 55 33 50 48 34 37 2 58 40 31 11 21 32 13 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 11 0.14 12 0.56 13 0.28 14 -0.12 15 0.28 16 0.28 17 -0.28 18 0.28 2 -0.56 21 0.28 22 0.14 23 0.5 3 -0.68 4 -0.68 45 0.06 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.68 6 -0.68 7 -0.57 8 0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 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 6 donor 1 7 acceptor 3 8 19 20 hydrophobe 6 2 12 13 15 16 18 rings 6 8 9 10 11 14 17 rings 23 6 6 0 0 0 0 0 1 1