PC-Compounds ::= { { id { id cid 57387013 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, element { cl, s, s, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 18, 18 }, aid2 { 16, 6, 8, 13, 18, 6, 7, 6, 9, 10, 8, 11, 12, 14, 19, 15, 20, 16, 21, 17, 22, 14, 15, 23, 24, 17, 25, 26, 27, 28 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, conformers { { x { { 61165, 10, -4 }, { 7269, 10, -4 }, { -5896, 10, -3 }, { 945, 10, -3 }, { -13544, 10, -4 }, { 798, 10, -4 }, { 22336, 10, -4 }, { 23185, 10, -4 }, { -21617, 10, -4 }, { -19328, 10, -4 }, { 34283, 10, -4 }, { 35532, 10, -4 }, { -41255, 10, -4 }, { -35473, 10, -4 }, { -33183, 10, -4 }, { 4661, 10, -3 }, { 47203, 10, -4 }, { -64469, 10, -4 }, { -17746, 10, -4 }, { -13248, 10, -4 }, { 33775, 10, -4 }, { 3607, 10, -3 }, { -41566, 10, -4 }, { -37512, 10, -4 }, { 56798, 10, -4 }, { -75297, 10, -4 }, { -59677, 10, -4 }, { -62137, 10, -4 } }, y { { 1395, 10, -3 }, { -16798, 10, -4 }, { 5574, 10, -4 }, { 8857, 10, -4 }, { 568, 10, -4 }, { -1009, 10, -4 }, { 3764, 10, -4 }, { -10163, 10, -4 }, { -10181, 10, -4 }, { 12843, 10, -4 }, { 11288, 10, -4 }, { -16805, 10, -4 }, { 362, 10, -3 }, { -8656, 10, -4 }, { 1437, 10, -3 }, { 4742, 10, -4 }, { -9124, 10, -4 }, { -684, 10, -3 }, { -199, 10, -2 }, { 21357, 10, -4 }, { 22124, 10, -4 }, { -27626, 10, -4 }, { -17128, 10, -4 }, { 2401, 10, -3 }, { -14213, 10, -4 }, { -6032, 10, -4 }, { -5139, 10, -4 }, { -1693, 10, -3 } }, z { { 315, 10, -4 }, { 602, 10, -4 }, { -2693, 10, -4 }, { -922, 10, -4 }, { -1083, 10, -4 }, { -572, 10, -4 }, { -22, 10, -3 }, { 67, 10, -3 }, { -4802, 10, -4 }, { 2149, 10, -4 }, { -328, 10, -4 }, { 1456, 10, -4 }, { -2062, 10, -4 }, { -5293, 10, -4 }, { 1659, 10, -4 }, { 449, 10, -4 }, { 1329, 10, -4 }, { 9348, 10, -4 }, { -7708, 10, -4 }, { 511, 10, -3 }, { -1016, 10, -4 }, { 2144, 10, -4 }, { -8343, 10, -4 }, { 422, 10, -3 }, { 1934, 10, -4 }, { 10619, 10, -4 }, { 19028, 10, -4 }, { 5855, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BA80500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 452945, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25444, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18114179782999370192", "10354089 29 18335140899407157588", "10968037 39 18413106182527561133", "11287383 113 18040719173311009857", "12107183 9 17620476805021479426", "12236239 1 18342455924459946349", "12730499 353 18410862057673201978", "12916748 109 18412830174685554456", "13073987 5 18337390448299413777", "13167823 11 18411978031488402902", "13533116 47 17703791375599617974", "1420 363 18260554415919869139", "14251732 16 18335704974700019955", "14251764 18 18335134298322018154", "14341114 176 18409735049321561215", "14528608 73 18341330067829999948", "15048467 5 18413106169031015205", "15196674 1 18411135792648872500", "15536298 74 18342455916123388302", "17834072 33 18341890792304481662", "1813 80 17095528361626760220", "18335252 98 18334864952233075579", "200 152 18272365361203758213", "20645477 70 18340486656254057222", "21065198 48 18341896234043999944", "21267235 1 18340212907522364406", "21652331 79 18410291393509929189", "220451 1 16988842778633171951", "23402539 116 18272643575820263239", "23402655 69 18343579651261127894", "23557571 272 13829861200757235537", "23559900 14 18272079556441454400", "26918003 58 18113339717513407803", "29717793 49 17846780672532126294", "300161 21 18411973667880537180", "3004659 81 18338517444177368662", "335352 9 18410294710448320550", "34797466 226 17489313009781949908", "350125 39 18412544314653210353", "3545911 37 18411138043428123868", "4073 2 18041002872664568610", "4214541 1 18340204098718520085", "4340502 62 17022618680748488338", "4463277 17 18412545401464188761", "474 4 18113621218196832940", "5104073 3 18338796706528283545", "542803 24 16845854585601522081", "77779 3 18412543184954985558", "9709674 26 18413393124534091614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37502, 10, -2 }, { 1459, 10, -2 }, { 166, 10, -2 }, { 72, 10, -2 }, { 497, 10, -2 }, { 17, 10, -2 }, { 3, 10, -2 }, { -245, 10, -2 }, { 137, 10, -2 }, { -98, 10, -2 }, { 5, 10, -2 }, { 44, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 787008, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2158, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.1", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "18 0.23", "19 0.15", "2 -0.08", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.33", "4 -0.57", "5 0.05", "6 0.33", "7 0.23", "8 0.04", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 18 hydrophobe", "1 4 acceptor", "5 2 4 6 7 8 rings", "6 5 9 10 13 14 15 rings", "6 7 8 11 12 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }