PC-Compounds ::= { { id { id cid 60190087 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { o, o, o, o, o, o, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 22, 58, 23, 28, 37, 11, 34, 32, 40, 33, 41, 13, 14, 23, 15, 17, 20, 18, 21, 49, 23, 31, 56, 35, 13, 14, 15, 16, 42, 43, 44, 45, 46, 47, 18, 19, 18, 22, 48, 21, 24, 26, 50, 51, 25, 52, 53, 27, 54, 28, 55, 29, 30, 28, 57, 33, 59, 32, 60, 34, 35, 36, 36, 38, 39, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, double, 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 18, bottom 22, below 48, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -34976, 10, -4 }, { 34773, 10, -4 }, { 19284, 10, -4 }, { 7794, 10, -3 }, { -65247, 10, -4 }, { -68727, 10, -4 }, { 21868, 10, -4 }, { -21147, 10, -4 }, { -13788, 10, -4 }, { 44554, 10, -4 }, { 7986, 10, -3 }, { 3752, 10, -4 }, { 17804, 10, -4 }, { 8637, 10, -4 }, { -7291, 10, -4 }, { -67, 10, -4 }, { -2416, 10, -3 }, { -12938, 10, -4 }, { 7309, 10, -4 }, { -24624, 10, -4 }, { -1592, 10, -4 }, { -27089, 10, -4 }, { 33974, 10, -4 }, { 20496, 10, -4 }, { 2128, 10, -4 }, { -39529, 10, -4 }, { 24326, 10, -4 }, { 15272, 10, -4 }, { -47316, 10, -4 }, { -45554, 10, -4 }, { 58209, 10, -4 }, { -59365, 10, -4 }, { -61126, 10, -4 }, { 65009, 10, -4 }, { 67938, 10, -4 }, { -67151, 10, -4 }, { 9554, 10, -4 }, { 61281, 10, -4 }, { 6633, 10, -3 }, { -56693, 10, -4 }, { -61918, 10, -4 }, { 2332, 10, -3 }, { 18446, 10, -4 }, { 4697, 10, -4 }, { 8191, 10, -4 }, { -6159, 10, -4 }, { -5899, 10, -4 }, { -33167, 10, -4 }, { -22093, 10, -4 }, { -19917, 10, -4 }, { -20871, 10, -4 }, { -32956, 10, -4 }, { -17984, 10, -4 }, { 27758, 10, -4 }, { -5378, 10, -4 }, { 42091, 10, -4 }, { 34521, 10, -4 }, { -36821, 10, -4 }, { -42126, 10, -4 }, { -39048, 10, -4 }, { -77914, 10, -4 }, { 14441, 10, -4 }, { 1204, 10, -4 }, { 6204, 10, -4 }, { 54302, 10, -4 }, { 70113, 10, -4 }, { 56839, 10, -4 }, { 63695, 10, -4 }, { 75508, 10, -4 }, { 58371, 10, -4 }, { -49562, 10, -4 }, { -51746, 10, -4 }, { -63037, 10, -4 }, { -57081, 10, -4 }, { -54934, 10, -4 }, { -69489, 10, -4 } }, y { { -1606, 10, -3 }, { 17423, 10, -4 }, { -60124, 10, -4 }, { 19394, 10, -4 }, { -2736, 10, -4 }, { 32046, 10, -4 }, { 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{ -1575, 10, -4 }, { 14975, 10, -4 }, { -79915, 10, -4 }, { -69363, 10, -4 }, { -70868, 10, -4 }, { 1351, 10, -4 }, { 5744, 10, -4 }, { 17268, 10, -4 }, { 20058, 10, -4 }, { 32948, 10, -4 }, { 35879, 10, -4 }, { -6281, 10, -4 }, { -18739, 10, -4 }, { -17595, 10, -4 }, { 34797, 10, -4 }, { 47258, 10, -4 }, { 4686, 10, -3 } }, z { { 30886, 10, -4 }, { -19428, 10, -4 }, { -3527, 10, -4 }, { -11163, 10, -4 }, { -26065, 10, -4 }, { 6441, 10, -4 }, { -1401, 10, -4 }, { 9966, 10, -4 }, { 8886, 10, -4 }, { 1721, 10, -4 }, { 1576, 10, -4 }, { 6576, 10, -4 }, { 12186, 10, -4 }, { -7224, 10, -4 }, { 13285, 10, -4 }, { 6667, 10, -4 }, { 13636, 10, -4 }, { 9848, 10, -4 }, { 3469, 10, -4 }, { -3927, 10, -4 }, { 5021, 10, -4 }, { 28655, 10, -4 }, { -7347, 10, -4 }, { -661, 10, -4 }, { 2742, 10, -4 }, { -6003, 10, -4 }, { -2973, 10, -4 }, { -1275, 10, -4 }, { 1267, 10, -4 }, { -15185, 10, -4 }, { -877, 10, -4 }, { -17099, 10, -4 }, { -648, 10, -4 }, { -12503, 10, -4 }, { 7532, 10, -4 }, { -983, 10, -3 }, { -1621, 10, -4 }, { -25485, 10, -4 }, { 21385, 10, -4 }, { -33159, 10, -4 }, { 15657, 10, -4 }, { 16735, 10, -4 }, { 18722, 10, -4 }, { -10508, 10, -4 }, { -15516, 10, -4 }, { 24193, 10, -4 }, { 10952, 10, -4 }, { 8406, 10, -4 }, { 10673, 10, -4 }, { -10871, 10, -4 }, { -6757, 10, -4 }, { 3202, 10, -3 }, { 34717, 10, -4 }, { -2082, 10, -4 }, { 4192, 10, -4 }, { 11564, 10, -4 }, { -6123, 10, -4 }, { 40423, 10, -4 }, { 8221, 10, -4 }, { -2056, 10, -3 }, { -11323, 10, -4 }, { -3846, 10, -4 }, { -8637, 10, -4 }, { 8796, 10, -4 }, { -24311, 10, -4 }, { -30626, 10, -4 }, { -32005, 10, -4 }, { 27989, 10, -4 }, { 25243, 10, -4 }, { 2199, 10, -3 }, { -39478, 10, -4 }, { -26395, 10, -4 }, { -39846, 10, -4 }, { 23626, 10, -4 }, { 10541, 10, -4 }, { 20425, 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 "03966D8700000001" }, { 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 { 1290159, 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 { 86455, 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 { "10290309 65 18338535105083455178", "10675989 125 18266182734264164456", "10721379 63 18126291835286324598", "11007060 377 18130505356991006848", "11135609 187 18411699863594611312", "11135926 11 18407758127826491373", "11443803 9 18116413994357378745", "11578080 2 17823723922145660175", "11763715 3 17058081087107780131", "12597179 24 18113903749397752011", "13540713 4 17970373463228117139", "13782708 43 12175617356523373417", "15439362 3 18264772056387347009", "20554085 129 18272636957866913472", 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10, -2 }, { 1582, 10, -2 }, { 4, 10, -1 }, { -2799, 10, -2 }, { 766, 10, -2 }, { 464, 10, -2 }, { -99, 10, -2 }, { -236, 10, -2 }, { -41, 10, -2 }, { -95, 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 { 1712371, 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 { 4284, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 29, 79, 23, 57, 74, 75, 65, 37, 77, 49, 59, 34, 52, 8, 51, 24, 33, 15, 26, 13, 18, 73, 47, 63, 42, 61, 46, 70, 58, 60, 9, 38, 64, 81, 39, 48, 62, 20, 78, 10, 40, 80, 16, 53, 55, 69, 44, 12, 31, 32, 36, 27, 54, 21, 67, 11, 19, 30, 56, 22, 72, 45, 43, 17, 76, 41, 14, 7, 50, 6, 25, 28, 5, 35, 3, 66, 68, 4, 71, 2 } } } } }, 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 { "49", "1 -0.68", "10 -0.49", "11 -0.41", "12 0.16", "13 0.22", "14 0.22", "15 0.27", "16 -0.16", "17 0.45", "18 -0.33", "2 -0.57", "20 0.41", "21 -0.15", "22 0.28", "23 0.69", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.06", "32 0.08", "33 0.08", "34 -0.04", "35 0.11", "36 -0.15", "37 0.28", "38 0.18", "39 0.18", "4 -0.02", "40 0.28", "41 0.28", "49 0.27", "5 -0.36", "54 0.15", "55 0.15", "56 0.37", "57 0.15", "58 0.4", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "7 -0.51", "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 { 102, 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 { "17", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 cation", "1 9 donor", "4 7 12 13 14 rings", "5 4 11 31 34 35 rings", "5 9 16 18 19 21 rings", "6 19 21 24 25 27 28 rings", "6 26 29 30 32 33 36 rings", "6 8 12 15 16 17 18 rings" } } }, count { heavy-atom 41, 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 2 } } }