PC-Compound ::= { id { id cid 54719503 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 12, 13, 14, 14, 14 }, aid2 { 6, 11, 7, 21, 12, 22, 11, 6, 7, 9, 10, 8, 11, 14, 13, 15, 12, 16, 13, 17, 18, 19, 20 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -5579, 10, -4 }, { -1315, 10, -3 }, { 41441, 10, -4 }, { -27897, 10, -4 }, { 2369, 10, -4 }, { 4955, 10, -4 }, { -11569, 10, -4 }, { -21705, 10, -4 }, { 13328, 10, -4 }, { 17935, 10, -4 }, { -18887, 10, -4 }, { 28704, 10, -4 }, { 26407, 10, -4 }, { -36352, 10, -4 }, { 11928, 10, -4 }, { 19614, 10, -4 }, { 34721, 10, -4 }, { -41176, 10, -4 }, { -38414, 10, -4 }, { -41242, 10, -4 }, { -2257, 10, -3 }, { 47626, 10, -4 } }, y { { -16061, 10, -4 }, { 251, 10, -2 }, { -7862, 10, -4 }, { -20453, 10, -4 }, { 6898, 10, -4 }, { -6764, 10, -4 }, { 11404, 10, -4 }, { 2536, 10, -4 }, { 15638, 10, -4 }, { -11889, 10, -4 }, { -12117, 10, -4 }, { -3082, 10, -4 }, { 10669, 10, -4 }, { 5983, 10, -4 }, { 26421, 10, -4 }, { -22622, 10, -4 }, { 17672, 10, -4 }, { 215, 10, -3 }, { 16692, 10, -4 }, { 1442, 10, -4 }, { 27343, 10, -4 }, { -355, 10, -4 } }, z { { -22, 10, -4 }, { -54, 10, -4 }, { 28, 10, -4 }, { -37, 10, -4 }, { -14, 10, -4 }, { -9, 10, -4 }, { -15, 10, -4 }, { 12, 10, -4 }, { -7, 10, -4 }, { 6, 10, -4 }, { -16, 10, -4 }, { 16, 10, -4 }, { 8, 10, -4 }, { 105, 10, -4 }, { -1, 10, -3 }, { 9, 10, -4 }, { 14, 10, -4 }, { -8953, 10, -4 }, { 571, 10, -4 }, { 8796, 10, -4 }, { -299, 10, -4 }, { 32, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342F40F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 420645, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25398, 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 { "10608611 8 18411976992138082720", "10967382 1 18338797810276764519", "11132069 177 18412539916416282184", "11769659 78 18409443726085074058", "12032990 46 18337677536998983067", "12382932 28 18341050799960038257", "12932764 1 17385711496120057860", "13140716 1 18411141376317328281", "13221675 6 18409731729211601650", "13380535 76 18341049614665245407", "14325111 11 18410575131981747584", "14911166 2 18410004404132567493", "15196674 1 18410855498782867462", "15442244 35 18265613170003260314", "15536298 74 18342739667311452968", "15775835 57 18335144176119031816", "16945 1 18410573937906836868", "17804303 29 18413393124823494654", "193761 8 17545883728706571789", "200 152 17846206778828084727", "20201158 50 18342176639631940990", "20510252 161 18128816343816685944", "20588541 1 18341615871632487399", "20871998 184 18201721768809589687", "21267235 1 18410020952378217315", "21501502 16 18338520849389920212", "2334 1 18194683893674758567", "23402539 116 18270951359096198181", "23402655 69 18269541772684399709", "23463225 33 18409168852272546412", "23552423 10 18188771767964886966", "23559900 14 18342172251061327912", "2748010 2 18267301109061211229", "3312278 4 18409168826492232163", "5104073 3 18411136969744219146", "528886 8 18411695482801270043", "53812653 166 18341889680176964448", "54173680 148 18409731793773449555", "69090 78 18342733001448252743", "7364860 26 18197780101629583960", "8809292 202 18334298677463192674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26464, 10, -2 }, { 546, 10, -2 }, { 206, 10, -2 }, { 59, 10, -2 }, { 12, 10, -1 }, { 25, 10, -2 }, { 0, 10, 0 }, { -83, 10, -2 }, { 1, 10, -2 }, { -77, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 577937, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 -0.23", "10 -0.15", "11 0.71", "12 0.08", "13 -0.15", "14 0.14", "15 0.15", "16 0.15", "17 0.15", "2 -0.53", "21 0.45", "22 0.45", "3 -0.53", "4 -0.57", "5 0.03", "6 0.08", "7 0.05", "8 -0.12", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 1 5 6 7 8 11 rings", "6 5 6 9 10 12 13 rings" } } }, count { heavy-atom 14, 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 14 } }