PC-Compounds ::= { { id { id cid 60192382 }, 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, 54, 55 }, element { s, f, o, o, o, o, n, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 7, 22, 28, 19, 48, 25, 31, 11, 12, 13, 16, 20, 15, 18, 39, 11, 12, 13, 14, 32, 33, 34, 35, 36, 37, 15, 17, 16, 19, 38, 18, 21, 23, 40, 41, 42, 43, 44, 24, 45, 26, 27, 25, 46, 25, 47, 28, 49, 29, 50, 30, 30, 51, 52, 53, 54, 55 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 15, bottom 19, below 38, 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, 54, 55 }, conformers { { x { { 28723, 10, -4 }, { 46681, 10, -4 }, { 3153, 10, -3 }, { 3316, 10, -3 }, { -58871, 10, -4 }, { -12339, 10, -4 }, { 12521, 10, -4 }, { -27988, 10, -4 }, { -33504, 10, -4 }, { -8714, 10, -4 }, { 35, 10, -4 }, { 4611, 10, -4 }, { -18161, 10, -4 }, { -16403, 10, -4 }, { -29073, 10, -4 }, { -36821, 10, -4 }, { -12757, 10, -4 }, { -2377, 10, -3 }, { -48011, 10, -4 }, { -21664, 10, -4 }, { -1385, 10, -4 }, { 36356, 10, -4 }, { -23931, 10, -4 }, { -1431, 10, -4 }, { -12548, 10, -4 }, { 38563, 10, -4 }, { 4015, 10, -3 }, { 44564, 10, -4 }, { 46149, 10, -4 }, { 48358, 10, -4 }, { -24029, 10, -4 }, { 131, 10, -4 }, { -1387, 10, -4 }, { 6462, 10, -4 }, { 6819, 10, -4 }, { -23761, 10, -4 }, { -12393, 10, -4 }, { -41541, 10, -4 }, { -42534, 10, -4 }, { -51637, 10, -4 }, { -4487, 10, -3 }, { -29295, 10, -4 }, { -15441, 10, -4 }, { -15452, 10, -4 }, { 7415, 10, -4 }, { -32862, 10, -4 }, { 7369, 10, -4 }, { -65906, 10, -4 }, { 35621, 10, -4 }, { 38453, 10, -4 }, { 49084, 10, -4 }, { 53024, 10, -4 }, { -2213, 10, -3 }, { -25922, 10, -4 }, { -32721, 10, -4 } }, y { { 18417, 10, -4 }, { -27029, 10, -4 }, { 12793, 10, -4 }, { 31993, 10, -4 }, { 11637, 10, -4 }, { -50624, 10, -4 }, { 16565, 10, -4 }, { 2957, 10, -3 }, { -7479, 10, -4 }, { 17961, 10, -4 }, { 18172, 10, -4 }, { 19176, 10, -4 }, { 30189, 10, -4 }, { 4685, 10, -4 }, { 5333, 10, -4 }, { 17645, 10, -4 }, { -8906, 10, -4 }, { -16368, 10, -4 }, { 20027, 10, -4 }, { 3104, 10, -3 }, { -15875, 10, -4 }, { 7705, 10, -4 }, { -30369, 10, -4 }, { -29874, 10, -4 }, { -36994, 10, -4 }, { -5713, 10, -4 }, { 12695, 10, -4 }, { -14142, 10, -4 }, { 4265, 10, -4 }, { -9153, 10, -4 }, { -57344, 10, -4 }, { 27658, 10, -4 }, { 10021, 10, -4 }, { 11651, 10, -4 }, { 29092, 10, -4 }, { 31066, 10, -4 }, { 39503, 10, -4 }, { 16154, 10, -4 }, { -10102, 10, -4 }, { 30354, 10, -4 }, { 17945, 10, -4 }, { 32292, 10, -4 }, { 22464, 10, -4 }, { 40061, 10, -4 }, { -10591, 10, -4 }, { -35332, 10, -4 }, { -35172, 10, -4 }, { 13297, 10, -4 }, { -9824, 10, -4 }, { 23091, 10, -4 }, { 8143, 10, -4 }, { -1572, 10, -3 }, { -68093, 10, -4 }, { -55294, 10, -4 }, { -55132, 10, -4 } }, z { { 12483, 10, -4 }, { -2671, 10, -4 }, { 25664, 10, -4 }, { 9436, 10, -4 }, { -423, 10, -4 }, { 3415, 10, -4 }, { 8647, 10, -4 }, { -7933, 10, -4 }, { -556, 10, -3 }, { 4028, 10, -4 }, { 16802, 10, -4 }, { -3827, 10, -4 }, { 3147, 10, -4 }, { 1396, 10, -4 }, { -3877, 10, -4 }, { -7287, 10, -4 }, { 2962, 10, -4 }, { -1464, 10, -4 }, { 2919, 10, -4 }, { -21034, 10, -4 }, { 7538, 10, -4 }, { 599, 10, -4 }, { -1426, 10, -4 }, { 7621, 10, -4 }, { 3212, 10, -4 }, { 3705, 10, -4 }, { -11863, 10, -4 }, { -565, 10, -3 }, { -2122, 10, -3 }, { -18112, 10, -4 }, { -1227, 10, -4 }, { 22291, 10, -4 }, { 2395, 10, -3 }, { -1155, 10, -3 }, { -7919, 10, -4 }, { 12555, 10, -4 }, { 2435, 10, -4 }, { -17103, 10, -4 }, { -927, 10, -3 }, { 2385, 10, -4 }, { 13208, 10, -4 }, { -28798, 10, -4 }, { -23782, 10, -4 }, { -21342, 10, -4 }, { 1105, 10, -3 }, { -5015, 10, -4 }, { 1119, 10, -3 }, { 6081, 10, -4 }, { 13319, 10, -4 }, { -14515, 10, -4 }, { -30931, 10, -4 }, { -25395, 10, -4 }, { -359, 10, -4 }, { -11819, 10, -4 }, { 5061, 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 "0396767E00000001" }, { 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 { 751385, 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 { 66167, 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 { "10190108 129 18408891763728978523", "10693767 8 17914306200195683591", "12160290 23 18041549351739701705", "12553582 1 17685781623869944258", "13617811 41 18259979358507142021", "13785724 45 17545339917524177803", "14028597 1 17701266811324730585", "140371 6 17615963752672308251", "14068700 686 17693935606449849928", "14114211 68 17904227848295691727", "14251757 5 18337687394001480270", "14725015 67 18126278649752394130", "14790565 3 18339084783423894761", "14910302 57 18410567379766745476", "14931854 50 18196661692182239830", "15664445 248 17254846793200885268", "16067690 210 14495303067144822054", "19591789 44 18410570652779160097", "19958102 18 18335978688248963949", "20642791 13 17833818748705813985", "20642791 178 17615409160266627600", "20775438 99 18128509704800486206", "21781051 124 18187375320063723771", "22849339 104 18267325225355560294", "23559900 14 18343861143613503680", "3298306 158 18194956340656814565", "3383291 50 18268711610840017402", "3729539 64 18124601885676984719", "474144 1 17753042796549321810", "508706 21 18340760546281404910", "5265222 85 18263940877379073164", "5309563 4 17547010092539162358", "613672 6 17691112060684692703", "6679774 75 18042959887720049731", "7399639 24 17480006940732437816", "9709674 26 18270677692317374784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59612, 10, -2 }, { 979, 10, -2 }, { 607, 10, -2 }, { 156, 10, -2 }, { 592, 10, -2 }, { 883, 10, -2 }, { 8, 10, -2 }, { -187, 10, -2 }, { 323, 10, -2 }, { -581, 10, -2 }, { -9, 10, -2 }, { 175, 10, -2 }, { -107, 10, -2 }, { 16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 129278, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3333, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 25, 10, 40, 20, 22, 44, 9, 21, 7, 41, 11, 52, 13, 26, 45, 39, 34, 50, 49, 18, 48, 6, 46, 27, 35, 36, 23, 8, 12, 19, 42, 47, 14, 2, 16, 31, 17, 15, 24, 38, 37, 51, 29, 4, 3, 33, 43, 28, 30, 5 } } } } }, 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 { "39", "1 1.45", "10 0.16", "11 0.31", "12 0.31", "13 0.27", "14 -0.16", "15 -0.33", "16 0.45", "18 -0.15", "19 0.28", "2 -0.19", "20 0.27", "21 -0.15", "22 -0.01", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.19", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.28", "39 0.27", "4 -0.65", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "6 -0.36", "7 -0.75", "8 -0.81", "9 0.03" } }, { 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 { 52, 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 { "13", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 cation", "1 9 cation", "1 9 donor", "4 7 10 11 12 rings", "5 9 14 15 17 18 rings", "6 17 18 21 23 24 25 rings", "6 22 26 27 28 29 30 rings", "6 8 10 13 14 15 16 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }