PC-Compounds ::= { { id { id cid 60188496 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 16, 58, 17, 28, 17, 21, 29, 34, 9, 11, 14, 12, 13, 21, 9, 10, 12, 35, 13, 36, 11, 16, 37, 17, 38, 39, 40, 20, 15, 41, 42, 18, 19, 43, 44, 45, 22, 46, 47, 23, 48, 49, 26, 50, 25, 24, 51, 52, 24, 53, 54, 55, 56, 26, 27, 57, 29, 30, 59, 60, 61, 31, 32, 62, 33, 63, 33, 64, 65, 66, 67, 68 }, order { single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 10, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 13, bottom 8, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 16, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 10, bottom 17, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 12628, 10, -4 }, { 25583, 10, -4 }, { 47315, 10, -4 }, { -31692, 10, -4 }, { -4755, 10, -3 }, { 22106, 10, -4 }, { -11055, 10, -4 }, { 10081, 10, -4 }, { 10769, 10, -4 }, { 18261, 10, -4 }, { 29273, 10, -4 }, { -471, 10, -3 }, { -26, 10, -2 }, { 30773, 10, -4 }, { 39528, 10, -4 }, { 23598, 10, -4 }, { 35354, 10, -4 }, { 30872, 10, -4 }, { 49345, 10, -4 }, { -6586, 10, -4 }, { -24062, 10, -4 }, { 39411, 10, -4 }, { 57851, 10, -4 }, { 49214, 10, -4 }, { -2854, 10, -3 }, { -19913, 10, -4 }, { -4198, 10, -3 }, { 30042, 10, -4 }, { -5093, 10, -3 }, { -45701, 10, -4 }, { -63602, 10, -4 }, { -58373, 10, -4 }, { -67325, 10, -4 }, { -57386, 10, -4 }, { 14702, 10, -4 }, { 11678, 10, -4 }, { 11901, 10, -4 }, { 37018, 10, -4 }, { -8917, 10, -4 }, { -7106, 10, -4 }, { 24637, 10, -4 }, { 36912, 10, -4 }, { 45927, 10, -4 }, { 29387, 10, -4 }, { 29976, 10, -4 }, { 24396, 10, -4 }, { 24205, 10, -4 }, { 55931, 10, -4 }, { 43826, 10, -4 }, { -12, 10, -3 }, { 4498, 10, -3 }, { 32924, 10, -4 }, { 64276, 10, -4 }, { 64482, 10, -4 }, { 5562, 10, -3 }, { 43649, 10, -4 }, { -22547, 10, -4 }, { 16276, 10, -4 }, { 21654, 10, -4 }, { 33155, 10, -4 }, { 38237, 10, -4 }, { -38847, 10, -4 }, { -71096, 10, -4 }, { -61267, 10, -4 }, { -77188, 10, -4 }, { -59776, 10, -4 }, { -66297, 10, -4 }, { -53009, 10, -4 } }, y { { -48369, 10, -4 }, { -7101, 10, -4 }, { -12014, 10, -4 }, { -22321, 10, -4 }, { 18444, 10, -4 }, { -2954, 10, -4 }, { -13753, 10, -4 }, { -22833, 10, -4 }, { -7556, 10, -4 }, { -25261, 10, -4 }, { -14796, 10, -4 }, { -26263, 10, -4 }, { -3008, 10, -4 }, { 6258, 10, -4 }, { 14316, 10, -4 }, { -39491, 10, -4 }, { -11237, 10, -4 }, { 22751, 10, -4 }, { 23178, 10, -4 }, { 9383, 10, -4 }, { -12764, 10, -4 }, { 3131, 10, -3 }, { 31737, 10, -4 }, { 4004, 10, -3 }, { 1239, 10, -4 }, { 11427, 10, -4 }, { 3772, 10, -4 }, { -3364, 10, -4 }, { 12242, 10, -4 }, { -2454, 10, -4 }, { 14486, 10, -4 }, { -21, 10, -3 }, { 8261, 10, -4 }, { 26906, 10, -4 }, { -2807, 10, -3 }, { -5262, 10, -4 }, { -23399, 10, -4 }, { -18227, 10, -4 }, { -2907, 10, -3 }, { -34139, 10, -4 }, { 1337, 10, -3 }, { 935, 10, -4 }, { 7787, 10, -4 }, { -42262, 10, -4 }, { -40619, 10, -4 }, { 2938, 10, -3 }, { 16576, 10, -4 }, { 16956, 10, -4 }, { 29737, 10, -4 }, { 17991, 10, -4 }, { 24817, 10, -4 }, { 37647, 10, -4 }, { 38369, 10, -4 }, { 25256, 10, -4 }, { 45523, 10, -4 }, { 47523, 10, -4 }, { 21663, 10, -4 }, { -57359, 10, -4 }, { 129, 10, -3 }, { -12276, 10, -4 }, { 3857, 10, -4 }, { -9041, 10, -4 }, { 20917, 10, -4 }, { -5046, 10, -4 }, { 10003, 10, -4 }, { 35443, 10, -4 }, { 21283, 10, -4 }, { 30996, 10, -4 } }, z { { -1013, 10, -4 }, { -19037, 10, -4 }, { -12935, 10, -4 }, { 2772, 10, -4 }, { 13297, 10, -4 }, { 765, 10, -3 }, { 8775, 10, -4 }, { 13905, 10, -4 }, { 15807, 10, -4 }, { 1214, 10, -4 }, { 2704, 10, -4 }, { 12756, 10, -4 }, { 10571, 10, -4 }, { 14915, 10, -4 }, { 5336, 10, -4 }, { 222, 10, -4 }, { -10475, 10, -4 }, { -4122, 10, -4 }, { 13122, 10, -4 }, { 75, 10, -2 }, { 4066, 10, -4 }, { -13449, 10, -4 }, { 3766, 10, -4 }, { -5679, 10, -4 }, { 572, 10, -4 }, { 2358, 10, -4 }, { -4901, 10, -4 }, { -32112, 10, -4 }, { 1633, 10, -4 }, { -16816, 10, -4 }, { -3748, 10, -4 }, { -22196, 10, -4 }, { -15663, 10, -4 }, { 19205, 10, -4 }, { 22372, 10, -4 }, { 26502, 10, -4 }, { -7556, 10, -4 }, { 968, 10, -3 }, { 22481, 10, -4 }, { 5567, 10, -4 }, { 20616, 10, -4 }, { 22297, 10, -4 }, { -57, 10, -3 }, { 9095, 10, -4 }, { -8603, 10, -4 }, { 1769, 10, -4 }, { -10188, 10, -4 }, { 19301, 10, -4 }, { 19977, 10, -4 }, { 8721, 10, -4 }, { -20309, 10, -4 }, { -19602, 10, -4 }, { 9667, 10, -4 }, { -2096, 10, -4 }, { -12677, 10, -4 }, { 97, 10, -4 }, { -15, 10, -3 }, { -1665, 10, -4 }, { -37354, 10, -4 }, { -37638, 10, -4 }, { -31537, 10, -4 }, { -22097, 10, -4 }, { 733, 10, -4 }, { -31481, 10, -4 }, { -19865, 10, -4 }, { 12772, 10, -4 }, { 222, 10, -2 }, { 28373, 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 "0396675000000002" }, { 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 { 1008961, 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 { 56294, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version 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software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1428511, 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 { 3627, 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 { 2, 11, 9, 3, 22, 14, 6, 16, 23, 20, 12, 7, 17, 24, 19, 15, 1, 8, 4, 10, 21, 13, 18, 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 { "33", "1 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.27", "16 0.28", "17 0.66", "2 -0.43", "20 -0.15", "21 0.62", "25 -0.01", "26 -0.15", "27 0.03", "28 0.28", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.57", "5 -0.36", "50 0.15", "57 0.15", "58 0.4", "6 -0.81", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.47", "9 0.41" } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 8 9 10 11 rings", "5 7 8 9 12 13 rings", "6 15 18 19 22 23 24 rings", "6 27 29 30 31 32 33 rings", "6 7 13 20 21 25 26 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }