PC-Compounds ::= { { id { id cid 60193904 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { f, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 29, 16, 22, 57, 28, 34, 9, 10, 16, 11, 14, 21, 13, 20, 24, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 13, 17, 14, 22, 41, 16, 18, 19, 42, 20, 23, 19, 43, 44, 45, 46, 25, 26, 47, 48, 49, 50, 27, 51, 52, 53, 54, 28, 55, 29, 30, 28, 56, 31, 32, 58, 33, 59, 33, 60, 61, 62, 63, 64 }, order { single, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 22, below 41, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -32858, 10, -4 }, { 32224, 10, -4 }, { -25777, 10, -4 }, { 37997, 10, -4 }, { 2084, 10, -3 }, { -19918, 10, -4 }, { -286, 10, -3 }, { 5232, 10, -4 }, { 8435, 10, -4 }, { 17927, 10, -4 }, { -7662, 10, -4 }, { 5655, 10, -4 }, { -5723, 10, -4 }, { -18952, 10, -4 }, { 42869, 10, -4 }, { 31485, 10, -4 }, { 15876, 10, -4 }, { 53312, 10, -4 }, { 56632, 10, -4 }, { 10239, 10, -4 }, { -24199, 10, -4 }, { -21347, 10, -4 }, { 29277, 10, -4 }, { -12115, 10, -4 }, { 17407, 10, -4 }, { -38683, 10, -4 }, { 3654, 10, -3 }, { 30681, 10, -4 }, { -42256, 10, -4 }, { -48536, 10, -4 }, { -55682, 10, -4 }, { -61963, 10, -4 }, { -65537, 10, -4 }, { 31441, 10, -4 }, { 9955, 10, -4 }, { 1933, 10, -4 }, { 1624, 10, -3 }, { 25566, 10, -4 }, { -9236, 10, -4 }, { -6294, 10, -4 }, { -26855, 10, -4 }, { 40361, 10, -4 }, { 5259, 10, -3 }, { 57531, 10, -4 }, { 63101, 10, -4 }, { 58196, 10, -4 }, { -17795, 10, -4 }, { -23327, 10, -4 }, { 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-4 }, { -28059, 10, -4 }, { -1332, 10, -3 }, { -29161, 10, -4 }, { -17067, 10, -4 }, { 8709, 10, -4 }, { -41132, 10, -4 }, { -1517, 10, -3 }, { -23347, 10, -4 }, { -44141, 10, -4 }, { -35826, 10, -4 }, { -9332, 10, -4 }, { -24954, 10, -4 }, { 375, 10, -4 }, { 5433, 10, -4 }, { -401, 10, -4 }, { 38247, 10, -4 }, { 29781, 10, -4 }, { 40192, 10, -4 }, { 44528, 10, -4 }, { 197, 10, -2 }, { 2193, 10, -3 }, { -23674, 10, -4 }, { 849, 10, -3 }, { -17992, 10, -4 }, { -1934, 10, -4 }, { 64603, 10, -4 }, { 57645, 10, -4 }, { 59383, 10, -4 } }, z { { 23708, 10, -4 }, { 17514, 10, -4 }, { -28011, 10, -4 }, { 9567, 10, -4 }, { 526, 10, -4 }, { -9871, 10, -4 }, { -5503, 10, -4 }, { -6477, 10, -4 }, { 6701, 10, -4 }, { -12605, 10, -4 }, { -13767, 10, -4 }, { -5095, 10, -4 }, { -7741, 10, -4 }, { -12189, 10, -4 }, { -34, 10, -2 }, { 5857, 10, -4 }, { -922, 10, -4 }, { -5431, 10, -4 }, { 2284, 10, -4 }, { -1341, 10, -4 }, { 3747, 10, -4 }, { -27013, 10, -4 }, { 3272, 10, -4 }, { -6083, 10, -4 }, { 2114, 10, -4 }, { 6008, 10, -4 }, { 6756, 10, -4 }, { 6166, 10, -4 }, { 16025, 10, -4 }, { -1939, 10, -4 }, { 18097, 10, -4 }, { 134, 10, -4 }, { 10151, 10, -4 }, { 876, 10, -3 }, { 15612, 10, -4 }, { 9183, 10, -4 }, { -20007, 10, -4 }, { -16378, 10, -4 }, { -12441, 10, -4 }, { -24587, 10, -4 }, { -6547, 10, -4 }, { -12008, 10, -4 }, { 143, 10, -4 }, { -15349, 10, -4 }, { -2457, 10, -4 }, { 1295, 10, -3 }, { 11229, 10, -4 }, { 5582, 10, -4 }, { -31083, 10, -4 }, { -33119, 10, -4 }, { 3889, 10, -4 }, { -15712, 10, -4 }, { -4747, 10, -4 }, { 2079, 10, -4 }, { 1447, 10, -4 }, { 9961, 10, -4 }, { -37434, 10, -4 }, { -9749, 10, -4 }, { 25896, 10, -4 }, { -6045, 10, -4 }, { 11766, 10, -4 }, { 1183, 10, -3 }, { 15748, 10, -4 }, { -1523, 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 "03967C7000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, 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46 18053395580845507376", "7288768 16 17838054067216562008", "86090 222 17530973500625670355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65988, 10, -2 }, { 1189, 10, -2 }, { 621, 10, -2 }, { 176, 10, -2 }, { 1114, 10, -2 }, { 559, 10, -2 }, { 58, 10, -2 }, { -749, 10, -2 }, { -503, 10, -2 }, { -1327, 10, -2 }, { -152, 10, -2 }, { 195, 10, -2 }, { 31, 10, -2 }, { 122, 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 { 1450211, 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 { 362, 10, 0 } } } } }, 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, 17, 25, 23, 28, 27, 20, 14, 26, 33, 11, 15, 9, 22, 32, 4, 24, 3, 12, 18, 31, 30, 5, 2, 19, 21, 16, 6, 8, 29, 10, 13, 7 } } } } }, 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 { "46", "1 -0.19", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "15 -0.1", "16 0.63", "18 -0.2", "19 -0.2", "2 -0.57", "20 -0.15", "21 0.41", "22 0.28", "23 -0.15", "24 0.26", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.08", "29 0.19", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.36", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "5 -0.51", "51 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "7 0.05", "8 0.16", "9 0.22" } }, { urn { label "Count", name "Effective 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