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-0.4115 0.1903 -2.2852 -1.272 0.7698 -1.2662 -0.6644 -1.3927 2.1191 1.6332 -1.1074 -2.78 0.8195 2.9898 2.2346 -0.3229 0.7511 -3.3092 -1.5018 1.9665 -0.0752 -1.8336 -0.7633 -2.0583 1.7697 -0.4128 0.3176 -0.0425 -0.2201 0.7359 -0.2689 0.127 -0.0706 0.1561 -0.1919 1.0168 -0.4335 -0.3015 0.9491 -1.2593 0.1797 0.0057 0.384 0.3848 -1.8237 -1.0017 0.0921 1.6907 0.0513 0.2937 -0.3259 -0.5918 -0.9223 2.0306 -1.9098 0.3334 0.0229 -0.2857 1.0356 1.0248 -2.9031 -1.4411 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042950C100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.2237 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.478 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 10375875164961995939 10299344 5 18040718051934252963 10638233 991 16153710929173974652 10730089 47 18408038490601630034 11056379 131 18334573504374198829 11128504 68 17095526201664612492 11315621 246 18113617902302784559 11393246 34 18059288868559482319 11408170 108 17846785140032357495 11524674 6 17275384326653034543 11545043 162 18202842149583431553 11578080 2 16879889869904408223 11646440 116 16702302335095520986 117890 112 9439405731206698840 11991303 11 14924235953374347450 12166972 35 18187087273434330244 12236239 1 17675924291784389069 12616971 3 14692567749468942569 12778500 126 10303823039013151972 13288520 33 18408038529404113045 13402501 40 18201723954853407126 13533116 47 15841552964547740054 13668630 136 18272655615362822814 13673619 4 18343021103169572385 13685833 64 17989207045002032560 13782708 43 18059571433919581615 13911987 19 14490190514073797793 14123256 34 18335707186745476931 14216079 64 18343021116592453415 14251764 18 13110956539532325368 14251764 30 18413107260221688284 14420673 8 18412828006165147291 14528608 73 17094962152204851100 14598715 104 10953742252587584806 14767858 380 17022623074325789400 14840074 17 15719113565117260846 14931854 50 17677038140730729339 15183329 4 18333453127652438858 15348495 7 16916777547805865842 15352257 5 18342459227052985486 15419008 91 18269251540037971824 15510800 12 17488473988421973422 15799311 1 18335147448879239914 16992828 155 16445307864155088629 17844677 252 18412265042815589104 18335252 98 18341332301197325504 18927931 339 18335700568622821343 2026 5 18130507435908926230 20281389 69 9799698099062970094 20621476 21 18272096018966736391 21150785 3 17967256416624889828 21267235 1 18260268590594805963 21315759 40 17676482809911530480 21424621 283 8069765017535631143 21623969 137 17346601863678857406 220451 1 17894627024779553169 2297311 6 18410857655379157253 23016692 55 18334575750098151860 2303208 19 18272651259606562768 23035841 295 18335420162396518257 23081809 10 16732977592260175576 23522609 53 17896905186813072132 23559900 14 18265042712763939041 3004659 81 18333450946062142908 335352 9 18261103081608714309 34797466 226 18411702127580426668 3663271 9 12967121710205783804 4107672 100 17967810506066405373 4325135 7 17603585209853095998 439807 62 18409732824787400006 465052 167 17988646290162041220 59755656 215 18411699876648279031 653340 110 10446837649329063314 8863177 126 18201154463791023882 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.92 21.69 1.93 1.15 8.79 0.32 0.09 11 3.14 -2.19 0.07 2.22 0.12 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 951.262 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 12 17 9 22 1 6 11 19 5 18 10 16 20 15 7 14 21 13 4 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 -0.15 11 -0.15 12 0.57 13 0.16 14 -0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.04 2 -0.62 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.54 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 5 0.31 6 0.2 7 0.03 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 2 4 5 7 9 13 rings 6 4 5 10 11 17 18 rings 6 8 15 16 20 21 22 rings 22 0 0 0 1 0 1 0 1 2