PC-Compounds ::= { { id { id cid 53426303 }, 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 { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 11, 12, 6, 6, 11, 12, 23, 17, 8, 9, 10, 18, 11, 19, 20, 12, 21, 22, 13, 14, 15, 24, 16, 25, 17, 26, 17, 27 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { -40594, 10, -4 }, { -4055, 10, -3 }, { 51156, 10, -4 }, { 49234, 10, -4 }, { -40235, 10, -4 }, { 44139, 10, -4 }, { -129, 10, -2 }, { -19231, 10, -4 }, { -19204, 10, -4 }, { 2204, 10, -4 }, { -34218, 10, -4 }, { -34192, 10, -4 }, { 10213, 10, -4 }, { 8092, 10, -4 }, { 24107, 10, -4 }, { 21986, 10, -4 }, { 29994, 10, -4 }, { -15466, 10, -4 }, { -15144, 10, -4 }, { -17311, 10, -4 }, { -17277, 10, -4 }, { -15104, 10, -4 }, { -50337, 10, -4 }, { 5774, 10, -4 }, { 2053, 10, -4 }, { 30029, 10, -4 }, { 26225, 10, -4 } }, y { { 2303, 10, -3 }, { -2306, 10, -3 }, { -12, 10, -4 }, { -5, 10, -4 }, { -15, 10, -4 }, { -5, 10, -4 }, { 14, 10, -4 }, { 12445, 10, -4 }, { -12436, 10, -4 }, { 14, 10, -4 }, { 12512, 10, -4 }, { -12529, 10, -4 }, { 12, 10, -4 }, { 14, 10, -4 }, { 7, 10, -4 }, { 8, 10, -4 }, { 5, 10, -4 }, { 17, 10, -4 }, { 21497, 10, -4 }, { 1307, 10, -3 }, { -13072, 10, -4 }, { -21476, 10, -4 }, { -25, 10, -4 }, { 13, 10, -4 }, { 17, 10, -4 }, { 5, 10, -4 }, { 7, 10, -4 } }, z { { 15, 10, -3 }, { 155, 10, -4 }, { -9157, 10, -4 }, { 12711, 10, -4 }, { -9, 10, -3 }, { 1245, 10, -4 }, { -3772, 10, -4 }, { 2494, 10, -4 }, { 2482, 10, -4 }, { -2448, 10, -4 }, { 561, 10, -4 }, { 561, 10, -4 }, { -13869, 10, -4 }, { 10197, 10, -4 }, { -12645, 10, -4 }, { 11422, 10, -4 }, { 1, 10, -4 }, { -14469, 10, -4 }, { -2157, 10, -4 }, { 13269, 10, -4 }, { 13256, 10, -4 }, { -2182, 10, -4 }, { -1212, 10, -4 }, { -23788, 10, -4 }, { 19228, 10, -4 }, { -2176, 10, -3 }, { 21432, 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 "032F387F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 461766, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40679, 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 { "10680689 15 18410863169816088907", "10912923 1 17894630366263868800", "11315181 36 18186517735206077128", "11471102 20 15913605060790067832", "12236239 1 17603866702315422977", "12500047 106 18340764858417734655", "13167823 11 18333730217399156842", "13214271 11 18130783456302732173", "13583140 156 17988912371290368354", "13675066 3 17846777425436694798", "13760787 19 18335138657096729586", "13760787 5 16081089273276543110", "14386348 63 17704077295819571919", "14573314 32 18272092664997867134", "15219456 202 17704357645198353095", "15375358 24 17703788089616963284", "15653759 3 18201999945082397379", "17834072 33 18114184172318432772", "17862501 102 18040711489461659954", "19026448 4 18131353003415343862", "19026448 5 18113620092762199668", "19422 9 17968098646072450206", "19489759 90 18412823581683888795", "200 152 16732978747669194463", "20279233 1 17775007881806884055", "20645477 56 18340210692015649801", "20645477 70 16486415369558344676", "21065201 7 18412546487811404750", "21728266 224 18336535097189063867", "2297311 6 18271820037273899933", "23175994 123 16988567913331581025", "23402539 116 18408599266610451292", "23402655 69 16009014095278807671", "23493267 7 18201718410245144195", "23557571 272 18272943708198438341", "23559900 14 18200320901234045646", "4214541 1 18410575071788856452", "474 4 17097504351916501588", "573450 72 18260541216968364994", "602551 16 18341049722034471258", "77492 1 17676209074075509709", "77779 3 18410856564319826792" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31641, 10, -2 }, { 972, 10, -2 }, { 148, 10, -2 }, { 11, 10, -1 }, { 488, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { -53, 10, -2 }, { -306, 10, -2 }, { -6, 10, -2 }, { 118, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 676194, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1739, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "22", "1 -0.57", "10 -0.14", "11 0.57", "12 0.57", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.13", "2 -0.57", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.52", "4 -0.52", "5 -0.49", "6 0.91", "7 0.14", "8 0.06", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 28, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "6 10 13 14 15 16 17 rings", "6 5 7 8 9 11 12 rings" } } }, count { heavy-atom 17, 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 5 } } }