PC-Compounds ::= { { id { id cid 69596886 }, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { p, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27 }, aid2 { 5, 6, 7, 21, 15, 20, 21, 52, 53, 14, 15, 39, 12, 21, 40, 20, 26, 45, 12, 13, 28, 29, 15, 30, 16, 17, 31, 18, 20, 32, 33, 34, 35, 36, 37, 38, 19, 41, 42, 22, 23, 24, 43, 25, 44, 27, 46, 27, 47, 49, 50, 51, 48 }, order { single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 11, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 18, bottom 20, below 32, parity clockwise, type tetrahedral } }, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -385, 10, -2 }, { 956, 10, -4 }, { 30535, 10, -4 }, { -20076, 10, -4 }, { -33254, 10, -4 }, { -38517, 10, -4 }, { -51947, 10, -4 }, { 10891, 10, -4 }, { -23045, 10, -4 }, { 4219, 10, -3 }, { -16486, 10, -4 }, { -13064, 10, -4 }, { -29955, 10, -4 }, { 24479, 10, -4 }, { 17, 10, -3 }, { -29839, 10, -4 }, { -33074, 10, -4 }, { 30467, 10, -4 }, { 25903, 10, -4 }, { 3264, 10, -3 }, { -25616, 10, -4 }, { 33195, 10, -4 }, { 14393, 10, -4 }, { 28976, 10, -4 }, { 10173, 10, -4 }, { 50942, 10, -4 }, { 17465, 10, -4 }, { -8396, 10, -4 }, { -16681, 10, -4 }, { -1214, 10, -3 }, { -38042, 10, -4 }, { 24564, 10, -4 }, { -21263, 10, -4 }, { -38941, 10, -4 }, { -29529, 10, -4 }, { -25468, 10, -4 }, { -42798, 10, -4 }, { -33392, 10, -4 }, { 9294, 10, -4 }, { -28146, 10, -4 }, { 41437, 10, -4 }, { 28046, 10, -4 }, { 42165, 10, -4 }, { 8634, 10, -4 }, { 43418, 10, -4 }, { 34648, 10, -4 }, { 1203, 10, -4 }, { 14175, 10, -4 }, { 47205, 10, -4 }, { 51575, 10, -4 }, { 60843, 10, -4 }, { -39335, 10, -4 }, { -45485, 10, -4 } }, y { { 18142, 10, -4 }, { -4764, 10, -4 }, { -2922, 10, -3 }, { 13145, 10, -4 }, { 22154, 10, -4 }, { 32506, 10, -4 }, { 11429, 10, -4 }, { -10752, 10, -4 }, { -3932, 10, -4 }, { -20507, 10, -4 }, { -2769, 10, -3 }, { -13107, 10, -4 }, { -32615, 10, -4 }, { -7286, 10, -4 }, { -9189, 10, -4 }, { -31494, 10, -4 }, { -47021, 10, -4 }, { 3053, 10, -4 }, { 17125, 10, -4 }, { -20161, 10, -4 }, { 8314, 10, -4 }, { 25099, 10, -4 }, { 22156, 10, -4 }, { 38106, 10, -4 }, { 35161, 10, -4 }, { -31785, 10, -4 }, { 43136, 10, -4 }, { -34191, 10, -4 }, { -28943, 10, -4 }, { -11705, 10, -4 }, { -26293, 10, -4 }, { -3359, 10, -4 }, { -36748, 10, -4 }, { -35867, 10, -4 }, { -21065, 10, -4 }, { -53941, 10, -4 }, { -50183, 10, -4 }, { -47954, 10, -4 }, { -14863, 10, -4 }, { -6375, 10, -4 }, { 2794, 10, -4 }, { 529, 10, -4 }, { 21282, 10, -4 }, { 16046, 10, -4 }, { -12399, 10, -4 }, { 44312, 10, -4 }, { 39073, 10, -4 }, { 5326, 10, -3 }, { -40732, 10, -4 }, { -33549, 10, -4 }, { -29239, 10, -4 }, { 26932, 10, -4 }, { 39022, 10, -4 } }, z { { -5431, 10, -4 }, { -16827, 10, -4 }, { 8149, 10, -4 }, { 11855, 10, -4 }, { -20233, 10, -4 }, { 208, 10, -3 }, { -548, 10, -3 }, { 3289, 10, -4 }, { -3739, 10, -4 }, { -9953, 10, -4 }, { -2191, 10, -4 }, { 1113, 10, -4 }, { 3488, 10, -4 }, { -204, 10, -4 }, { -5386, 10, -4 }, { 18758, 10, -4 }, { -589, 10, -4 }, { 9402, 10, -4 }, { 6413, 10, -4 }, { 112, 10, -4 }, { 2073, 10, -4 }, { -2409, 10, -4 }, { 12473, 10, -4 }, { -5169, 10, -4 }, { 9714, 10, -4 }, { -122, 10, -2 }, { 892, 10, -4 }, { 1404, 10, -4 }, { -13106, 10, -4 }, { 1194, 10, -3 }, { -377, 10, -4 }, { -10447, 10, -4 }, { 23094, 10, -4 }, { 23013, 10, -4 }, { 22049, 10, -4 }, { 318, 10, -3 }, { 3331, 10, -4 }, { -11494, 10, -4 }, { 12443, 10, -4 }, { -12178, 10, -4 }, { 8875, 10, -4 }, { 19816, 10, -4 }, { -7213, 10, -4 }, { 19372, 10, -4 }, { -15945, 10, -4 }, { -12043, 10, -4 }, { 14426, 10, -4 }, { -126, 10, -3 }, { -7164, 10, -4 }, { -22963, 10, -4 }, { -8339, 10, -4 }, { -26268, 10, -4 }, { -2, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0425F6D600000001" }, { 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 { 150247, 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 { 60941, 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 { "10670039 82 17828769782964472436", "1100329 8 18338797810303164475", "12788726 201 17835238948725976090", "14022347 108 18194396698266346834", "14223421 5 18266176330088130731", "14251757 5 18121793737834125638", "15439362 3 18411131407520081193", "17357779 13 17768795486676295524", "20600515 1 17985567571509743622", "20681677 76 18339359768240842795", "20775438 99 17909790479895660399", "21033648 29 18116703028751219837", "21285901 2 17414155699270830598", "23558518 356 18262508307748129139", "23559900 14 18341324565296814387", "3380486 77 18051134692210364066", "350125 39 18049721021089741320", "6442390 28 17260755564989821474", "9709674 26 18340199786661045215" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50934, 10, -2 }, { 906, 10, -2 }, { 678, 10, -2 }, { 13, 10, -1 }, { 275, 10, -2 }, { 45, 10, -2 }, { -5, 10, -2 }, { 215, 10, -2 }, { -87, 10, -2 }, { -9, 10, -1 }, { -61, 10, -2 }, { 3, 10, -1 }, { 2, 10, -2 }, { 254, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1009473, 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 { 3033, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 10, 74, 46, 35, 78, 76, 34, 72, 68, 79, 67, 47, 7, 4, 31, 14, 43, 69, 59, 82, 12, 62, 66, 11, 64, 30, 37, 3, 55, 26, 41, 16, 17, 18, 8, 71, 61, 44, 80, 58, 22, 15, 39, 32, 36, 33, 75, 51, 65, 49, 83, 53, 13, 6, 28, 57, 23, 45, 9, 84, 27, 21, 73, 20, 38, 42, 19, 54, 77, 29, 2, 50, 63, 24, 25, 40, 48, 70, 60, 5, 81, 56 } } } } }, 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 { "33", "1 1.35", "10 -0.73", "12 0.36", "14 0.36", "15 0.57", "18 0.14", "19 -0.14", "2 -0.57", "20 0.57", "21 0.52", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.3", "27 -0.15", "3 -0.57", "39 0.37", "4 -0.57", "40 0.37", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.77", "52 0.5", "53 0.5", "6 -0.77", "7 -0.7", "8 -0.73", "9 -0.73" } }, { 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 { 12, 10, 0 } }, { 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 13 16 17 hydrophobe", "4 1 5 6 7 anion", "6 19 22 23 24 25 27 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }