PC-Compound ::= { id { id cid 59462555 }, 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 }, element { cl, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 11, 14, 27, 14, 5, 7, 8, 15, 6, 16, 17, 9, 10, 20, 21, 22, 18, 19, 23, 11, 24, 12, 25, 13, 13, 26, 14 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -17926, 10, -4 }, { -3791, 10, -3 }, { -36403, 10, -4 }, { 34388, 10, -4 }, { 25526, 10, -4 }, { 10722, 10, -4 }, { 31891, 10, -4 }, { 49143, 10, -4 }, { 388, 10, -3 }, { 3881, 10, -4 }, { -9804, 10, -4 }, { -9802, 10, -4 }, { -16645, 10, -4 }, { -3094, 10, -3 }, { 32158, 10, -4 }, { 27932, 10, -4 }, { 27899, 10, -4 }, { 51991, 10, -4 }, { 51199, 10, -4 }, { 32968, 10, -4 }, { 21916, 10, -4 }, { 39059, 10, -4 }, { 55589, 10, -4 }, { 9218, 10, -4 }, { 9109, 10, -4 }, { -14974, 10, -4 }, { -47514, 10, -4 } }, y { { 23866, 10, -4 }, { -11016, 10, -4 }, { 4943, 10, -4 }, { -1411, 10, -4 }, { -4672, 10, -4 }, { -3902, 10, -4 }, { 12734, 10, -4 }, { -2974, 10, -4 }, { 8118, 10, -4 }, { -15222, 10, -4 }, { 8817, 10, -4 }, { -14524, 10, -4 }, { -2503, 10, -4 }, { -2256, 10, -4 }, { -8508, 10, -4 }, { 2084, 10, -4 }, { -14743, 10, -4 }, { 4013, 10, -4 }, { -13138, 10, -4 }, { 2022, 10, -3 }, { 13702, 10, -4 }, { 152, 10, -2 }, { -1084, 10, -4 }, { 1692, 10, -3 }, { -24634, 10, -4 }, { -23428, 10, -4 }, { -10795, 10, -4 } }, z { { 6309, 10, -4 }, { 4325, 10, -4 }, { -1179, 10, -3 }, { -4644, 10, -4 }, { 7536, 10, -4 }, { 4696, 10, -4 }, { -9936, 10, -4 }, { -885, 10, -4 }, { 651, 10, -3 }, { 266, 10, -4 }, { 3893, 10, -4 }, { -2347, 10, -4 }, { -537, 10, -4 }, { -3397, 10, -4 }, { -12714, 10, -4 }, { 15858, 10, -4 }, { 11219, 10, -4 }, { 7057, 10, -4 }, { 2636, 10, -4 }, { -2015, 10, -4 }, { -14323, 10, -4 }, { -17849, 10, -4 }, { -9535, 10, -4 }, { 10022, 10, -4 }, { -1211, 10, -4 }, { -5836, 10, -4 }, { 2338, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038B539B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 355852, 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 { 25429, 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 { "11206711 2 18272644606818466969", "12032990 46 18270963556687325995", "12119455 92 14562524094236250922", "12932764 1 17203316784932466202", "13380535 21 17914344472073568873", "13538477 17 18261666065014713818", "13760787 19 17676761016065103659", "14911166 2 18271517658907669951", "14993402 34 18333731312546816796", "15775835 57 17821447976104490638", "16945 1 18273205404903413995", "17802600 8 18408600366692115828", "18186145 218 18187086143836058956", "19026448 5 16660633047098534891", "200 152 18333730225862120474", "20510252 161 18131354081294101000", "20645476 183 18113893888111142426", "21119208 17 18333449846371095782", "21501502 16 18054504708128969171", "22485316 2 13973970891501766390", "22959321 54 18335424612209847324", "23402539 116 18272081699803831702", "23493267 7 18040427781270637363", "23557571 272 17775292642903379824", "23559900 14 18201154451755149352", "23598291 2 17972314011014292306", "25610 137 18408891762684285385", "2748010 2 17911504704042900251", "3312278 4 18408319978231166563", "353137 74 18410012117550997977", "474 4 17459758210537206804", "537710 114 18337677511023340557", "53812653 8 18412263913074932275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27824, 10, -2 }, { 736, 10, -2 }, { 174, 10, -2 }, { 92, 10, -2 }, { 42, 10, -1 }, { 69, 10, -2 }, { -1, 10, -1 }, { -21, 10, -2 }, { -152, 10, -2 }, { -95, 10, -2 }, { 17, 10, -2 }, { 2, 10, -2 }, { 17, 10, -2 }, { -41, 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 { 562898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 164, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 5, 2, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "15", "1 -0.18", "10 -0.15", "11 0.18", "12 -0.15", "13 0.09", "14 0.63", "2 -0.65", "24 0.15", "25 0.15", "26 0.15", "27 0.5", "3 -0.57", "5 0.14", "6 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3, 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 acceptor", "1 3 acceptor", "3 2 3 14 anion", "3 4 7 8 hydrophobe", "6 6 9 10 11 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 3 } }