PC-Compounds ::= { { id { id cid 5282252 }, 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, 29, 30 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18 }, aid2 { 19, 6, 6, 7, 30, 14, 19, 15, 18, 29, 9, 10, 14, 11, 20, 21, 12, 15, 13, 22, 23, 13, 24, 25, 26, 27, 16, 17, 17, 18, 28, 19 }, order { double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 29, 30 }, conformers { { x { { 38913, 10, -4 }, { -10847, 10, -4 }, { -29396, 10, -4 }, { 33337, 10, -4 }, { 1565, 10, -3 }, { -17084, 10, -4 }, { 35846, 10, -4 }, { -8138, 10, -4 }, { -13731, 10, -4 }, { -15706, 10, -4 }, { -28589, 10, -4 }, { -30819, 10, -4 }, { -36213, 10, -4 }, { 6691, 10, -4 }, { -9395, 10, -4 }, { 1228, 10, -3 }, { 3857, 10, -4 }, { 25489, 10, -4 }, { 27854, 10, -4 }, { -12219, 10, -4 }, { -8291, 10, -4 }, { -3268, 10, -3 }, { -29871, 10, -4 }, { -34997, 10, -4 }, { -3494, 10, -3 }, { -46885, 10, -4 }, { -35354, 10, -4 }, { 8742, 10, -4 }, { 45453, 10, -4 }, { 38894, 10, -4 } }, y { { -1883, 10, -3 }, { 34995, 10, -4 }, { 23126, 10, -4 }, { 23333, 10, -4 }, { -20065, 10, -4 }, { 2432, 10, -3 }, { 9739, 10, -4 }, { -12089, 10, -4 }, { -26034, 10, -4 }, { -849, 10, -4 }, { -26422, 10, -4 }, { -1709, 10, -4 }, { -1568, 10, -3 }, { -10733, 10, -4 }, { 12315, 10, -4 }, { 2809, 10, -4 }, { 14346, 10, -4 }, { 1066, 10, -4 }, { -13639, 10, -4 }, { -30597, 10, -4 }, { -3218, 10, -3 }, { -3632, 10, -3 }, { -24873, 10, -4 }, { 1401, 10, -4 }, { 4412, 10, -4 }, { -16168, 10, -4 }, { -1759, 10, -3 }, { 24003, 10, -4 }, { 6595, 10, -4 }, { 26517, 10, -4 } }, z { { -128, 10, -4 }, { 754, 10, -4 }, { 404, 10, -4 }, { -333, 10, -4 }, { -77, 10, -4 }, { 411, 10, -4 }, { -52, 10, -4 }, { -54, 10, -4 }, { 23, 10, -3 }, { -203, 10, -4 }, { 377, 10, -3 }, { -631, 10, -4 }, { -3848, 10, -4 }, { -48, 10, -4 }, { -7, 10, -4 }, { -55, 10, -4 }, { 32, 10, -4 }, { -7, 10, -3 }, { -96, 10, -4 }, { -9632, 10, -4 }, { 75, 10, -2 }, { 1458, 10, -4 }, { 14559, 10, -4 }, { 9025, 10, -4 }, { -8729, 10, -4 }, { -1393, 10, -4 }, { -14626, 10, -4 }, { 211, 10, -4 }, { -539, 10, -4 }, { 6983, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005099CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506359, 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 { 50993, 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 { "10319926 262 18124568940101794034", "10411042 1 18266459982614228379", "10608611 8 18411979144095649786", "10616163 171 18411703218180015774", "10967382 1 18122625225736757583", "1100329 8 18195808470658165608", "11578080 2 17242144943356916756", "116883 192 18413110532739049631", "12553582 1 18267024049400856879", "12954195 1 18198367155192516172", "13027679 85 18194681695063037797", "13132413 78 18125162885936669757", "13140716 1 18338524045103993153", "138480 1 16032673017360404521", "14178342 30 18192412105542668994", "14223421 5 18412544331800885344", "14787075 74 17681837637011908042", "14790565 3 17544488899745133501", "15196674 1 18410574015680829159", "15375462 6 18339643442404073070", "15442244 35 18337389323413783306", "16945 1 18410014342344037706", "193761 8 18410856546923783680", "19591789 44 17257939186860462463", "20510252 161 18342175548820874945", "20711985 365 18410572851327804631", "20905425 154 18341336685978821284", "21029758 11 18267859670075241631", "21267235 1 18410301340675694894", "21501502 16 18410857633682352408", "21524375 3 17755870718611242265", "221490 88 18410581686587371834", "23184049 29 18410290298551673010", "2334 1 18410855434506180997", "23366157 5 18113621179884836630", "23402539 116 18198897204979005606", "23557571 272 18271817838583090340", "23558518 356 18261679198792193560", "23559900 14 18412537696366576410", "238 59 16671306874142902629", "2748010 2 17762894772535766793", "3091708 16 9134684888119642641", "335352 9 18266740177563168766", "34934 24 18267578203145308959", "350125 39 18338522932496622480", "352729 6 18268147552705048069", "5104073 3 18410856594079124419", "54173680 148 18410013208689183299", "58051976 378 18339923830980852868", "7097593 13 17898839154962545026", "7364860 26 17618786203278742729", "81228 2 18334297573782957841", "8809292 202 18408325462514383571", "9709674 26 18341896247156131966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35259, 10, -2 }, { 6, 10, 0 }, { 356, 10, -2 }, { 6, 10, -1 }, { 211, 10, -2 }, { 185, 10, -2 }, { 0, 10, 0 }, { -162, 10, -2 }, { -16, 10, -2 }, { -117, 10, -2 }, { 16, 10, -2 }, { -1, 10, -1 }, { -7, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 783387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.57", "10 -0.14", "12 0.14", "14 0.42", "15 0.2", "16 0.01", "17 -0.15", "18 0.11", "19 0.77", "2 -0.52", "28 0.15", "29 0.4", "3 -0.52", "30 0.4", "4 -0.38", "5 -0.66", "6 0.84", "7 -0.52", "8 -0.12", "9 0.14" } }, { 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 { 28, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 anion", "1 5 acceptor", "1 5 donor", "5 5 14 16 18 19 rings", "6 8 10 14 15 16 17 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 19, 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 6 } } }