PC-Compounds ::= { { id { id cid 60187454 }, 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 }, element { 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, 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, 2, 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, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 16, 22, 61, 29, 35, 34, 36, 9, 10, 16, 11, 14, 21, 13, 18, 25, 9, 10, 11, 12, 37, 38, 39, 40, 41, 42, 13, 15, 14, 22, 43, 18, 24, 17, 19, 20, 44, 26, 23, 45, 46, 23, 47, 48, 27, 49, 50, 51, 52, 53, 54, 28, 55, 56, 57, 58, 29, 59, 30, 31, 29, 60, 32, 62, 33, 63, 34, 64, 34, 65, 66, 67, 68, 69, 70, 71 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 22, below 43, 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 }, conformers { { x { { 37001, 10, -4 }, { -24155, 10, -4 }, { 3521, 10, -3 }, { -76217, 10, -4 }, { 25569, 10, -4 }, { -15943, 10, -4 }, { -2526, 10, -4 }, { 919, 10, -3 }, { 12563, 10, -4 }, { 2272, 10, -3 }, { -285, 10, -3 }, { 7982, 10, -4 }, { -3947, 10, -4 }, { -16369, 10, -4 }, { 17073, 10, -4 }, { 36698, 10, -4 }, { 48679, 10, -4 }, { 10189, 10, -4 }, { 4742, 10, -3 }, { 60764, 10, -4 }, { -20462, 10, -4 }, { -1844, 10, -3 }, { 62468, 10, -4 }, { 30347, 10, -4 }, { -12831, 10, -4 }, { 16004, 10, -4 }, { -35302, 10, -4 }, { 36263, 10, -4 }, { 29189, 10, -4 }, { -40174, 10, -4 }, { -44181, 10, -4 }, { -53923, 10, -4 }, { -5793, 10, -3 }, { -62802, 10, -4 }, { 27448, 10, -4 }, { -84725, 10, -4 }, { 1308, 10, -3 }, { 6841, 10, -4 }, { 22061, 10, -4 }, { 29781, 10, -4 }, { -3378, 10, -4 }, { -1163, 10, -4 }, { -24976, 10, -4 }, { 5192, 10, -3 }, { 44681, 10, -4 }, { 40978, 10, -4 }, { 58303, 10, -4 }, { 6912, 10, -3 }, { -14957, 10, -4 }, { -18565, 10, -4 }, { -25524, 10, -4 }, { -9101, 10, -4 }, { 65548, 10, -4 }, { 68971, 10, -4 }, { 36088, 10, -4 }, { -11683, 10, -4 }, { -22725, 10, -4 }, { -1174, 10, -3 }, { 10113, 10, -4 }, { 46515, 10, -4 }, { -25463, 10, -4 }, { -33376, 10, -4 }, { -40526, 10, -4 }, { -57659, 10, -4 }, { -64259, 10, -4 }, { 33773, 10, -4 }, { 18737, 10, -4 }, { 24717, 10, -4 }, { -8318, 10, -3 }, { -83704, 10, -4 }, { -95045, 10, -4 } }, y { { -28841, 10, -4 }, { 1869, 10, -3 }, { 51298, 10, -4 }, { -5954, 10, -4 }, { -20386, 10, -4 }, { -10673, 10, -4 }, { 2422, 10, -3 }, { -10667, 10, -4 }, { -17121, 10, -4 }, { -16008, 10, -4 }, { -16927, 10, -4 }, { 4864, 10, -4 }, { 10727, 10, -4 }, { 3853, 10, -4 }, { 14932, 10, -4 }, { -2579, 10, -3 }, { -27704, 10, -4 }, { 27071, 10, -4 }, { -3849, 10, -3 }, { -35657, 10, -4 }, { -13571, 10, -4 }, { 5928, 10, -4 }, { -41221, 10, -4 }, { 15255, 10, -4 }, { 34275, 10, -4 }, { 3943, 10, -3 }, { -11544, 10, -4 }, { 27554, 10, -4 }, { 39449, 10, -4 }, { -2444, 10, -4 }, { -18765, 10, -4 }, { -567, 10, -4 }, { -16891, 10, -4 }, { -7792, 10, -4 }, { 63132, 10, -4 }, { -13666, 10, -4 }, { -10393, 10, -4 }, { -26048, 10, -4 }, { -24353, 10, -4 }, { -8607, 10, -4 }, { -27737, 10, -4 }, { -16027, 10, -4 }, { 8356, 10, -4 }, { -18025, 10, -4 }, { -34923, 10, -4 }, { -46949, 10, -4 }, { -43347, 10, -4 }, { -29675, 10, -4 }, { -7695, 10, -4 }, { -24106, 10, -4 }, { -141, 10, -3 }, { 5265, 10, -4 }, { -51681, 10, -4 }, { -35121, 10, -4 }, { 6133, 10, -4 }, { 38902, 10, -4 }, { 29839, 10, -4 }, { 41801, 10, -4 }, { 48401, 10, -4 }, { 27732, 10, -4 }, { 19889, 10, -4 }, { 3267, 10, -4 }, { -25926, 10, -4 }, { 654, 10, -3 }, { -22832, 10, -4 }, { 71589, 10, -4 }, { 63264, 10, -4 }, { 64662, 10, -4 }, { -11212, 10, -4 }, { -24393, 10, -4 }, { -10939, 10, -4 } }, z { { 21569, 10, -4 }, { -29027, 10, -4 }, { 9432, 10, -4 }, { 10291, 10, -4 }, { 3657, 10, -4 }, { -9026, 10, -4 }, { -5842, 10, -4 }, { -4553, 10, -4 }, { 9133, 10, -4 }, { -9847, 10, -4 }, { -12059, 10, -4 }, { -4006, 10, -4 }, { -7459, 10, -4 }, { -12095, 10, -4 }, { 42, 10, -4 }, { 9596, 10, -4 }, { 124, 10, -4 }, { -1285, 10, -4 }, { -10836, 10, -4 }, { 5489, 10, -4 }, { 4572, 10, -4 }, { -27144, 10, -4 }, { -8801, 10, -4 }, { 4779, 10, -4 }, { -7348, 10, -4 }, { 179, 10, -3 }, { 61, 10, -2 }, { 7893, 10, -4 }, { 6396, 10, -4 }, { 15483, 10, -4 }, { -1874, 10, -4 }, { 16893, 10, -4 }, { -464, 10, -4 }, { 892, 10, -3 }, { 7691, 10, -4 }, { 1818, 10, -4 }, { 17743, 10, -4 }, { 11828, 10, -4 }, { -16899, 10, -4 }, { -13701, 10, -4 }, { -1021, 10, -3 }, { -22876, 10, -4 }, { -7032, 10, -4 }, { -4012, 10, -4 }, { -20798, 10, -4 }, { -8167, 10, -4 }, { 12904, 10, -4 }, { 9217, 10, -4 }, { 12025, 10, -4 }, { 7041, 10, -4 }, { -31151, 10, -4 }, { -32836, 10, -4 }, { -9507, 10, -4 }, { -15176, 10, -4 }, { 6057, 10, -4 }, { -17176, 10, -4 }, { -6205, 10, -4 }, { 507, 10, -4 }, { 415, 10, -4 }, { 1151, 10, -3 }, { -38587, 10, -4 }, { 21749, 10, -4 }, { -9189, 10, -4 }, { 24214, 10, -4 }, { -6968, 10, -4 }, { 10588, 10, -4 }, { 1433, 10, -3 }, { -2806, 10, -4 }, { -8744, 10, -4 }, { 3781, 10, -4 }, { 4257, 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 "0396633E00000001" }, { 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 { 1150288, 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 { 66153, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", 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168, 10, -2 }, { 2376, 10, -2 }, { 968, 10, -2 }, { 73, 10, -2 }, { -1723, 10, -2 }, { -504, 10, -2 }, { -1615, 10, -2 }, { -123, 10, -2 }, { 89, 10, -2 }, { 1, 10, -2 }, { 193, 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 { 1533995, 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 { 3856, 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, 13, 21, 17, 10, 8, 27, 9, 30, 25, 7, 16, 5, 11, 28, 15, 22, 20, 18, 19, 29, 23, 4, 3, 24, 26, 6, 2, 12, 14 } } } } }, 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 { "40", "1 -0.57", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "16 0.58", "17 0.05", "18 -0.15", "2 -0.68", "21 0.41", "22 0.28", "24 -0.15", "25 0.26", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 0.28", "36 0.28", "4 -0.36", "5 -0.51", "55 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 0.05", "8 0.16", "9 0.22" } }, { 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 { 9, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "4 17 19 20 23 rings", "4 5 8 9 10 rings", "5 7 12 13 15 18 rings", "6 15 18 24 26 28 29 rings", "6 27 30 31 32 33 34 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 36, 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 } } }