PC-Compounds ::= { { id { id cid 70674697 }, 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 }, element { o, o, o, 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, 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, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 38, 38, 38 }, aid2 { 21, 22, 11, 50, 19, 22, 29, 37, 10, 33, 37, 13, 14, 19, 17, 25, 32, 12, 20, 22, 15, 18, 17, 18, 16, 39, 40, 19, 21, 17, 23, 41, 26, 42, 43, 44, 45, 24, 46, 25, 27, 28, 47, 48, 49, 29, 30, 31, 51, 31, 32, 52, 53, 54, 55, 34, 35, 36, 56, 57, 58, 59, 60, 61, 62, 63, 64, 38, 65, 66, 67 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 11, above 2, top 20, bottom 12, below 22, parity counterclockwise, type tetrahedral }, planar { left 10, ltop -1, lbottom 6, right 32, rtop 30, rbottom 55, parity same, type planar } }, 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 }, conformers { { x { { 6856, 10, -3 }, { 54802, 10, -4 }, { 3322, 10, -3 }, { 76491, 10, -4 }, { -51303, 10, -4 }, { -46536, 10, -4 }, { -54323, 10, -4 }, { 21258, 10, -4 }, { 2867, 10, -4 }, { -42933, 10, -4 }, { 57408, 10, -4 }, { 44771, 10, -4 }, { 20993, 10, -4 }, { 772, 10, -3 }, { 45322, 10, -4 }, { -612, 10, -4 }, { 7234, 10, -4 }, { 3211, 10, -3 }, { 32803, 10, -4 }, { 63054, 10, -4 }, { 58281, 10, -4 }, { 68164, 10, -4 }, { -14126, 10, -4 }, { -19288, 10, -4 }, { -10385, 10, -4 }, { 53149, 10, -4 }, { -33001, 10, -4 }, { -15728, 10, -4 }, { -38023, 10, -4 }, { -42638, 10, -4 }, { -29386, 10, -4 }, { -45382, 10, -4 }, { -43813, 10, -4 }, { -2886, 10, -3 }, { -52047, 10, -4 }, { -47857, 10, -4 }, { -58767, 10, -4 }, { -73196, 10, -4 }, { 7692, 10, -4 }, { 5058, 10, -4 }, { 31732, 10, -4 }, { 65884, 10, -4 }, { 72205, 10, -4 }, { 62144, 10, -4 }, { 56946, 10, -4 }, { -20145, 10, -4 }, { 49312, 10, -4 }, { 58186, 10, -4 }, { 44805, 10, -4 }, { 62716, 10, -4 }, { -9196, 10, -4 }, { -3893, 10, -3 }, { -52317, 10, -4 }, { -33172, 10, -4 }, { -4972, 10, -3 }, { -26089, 10, -4 }, { -25738, 10, -4 }, { -22932, 10, -4 }, { -51206, 10, -4 }, { -62643, 10, -4 }, { -48877, 10, -4 }, { -46035, 10, -4 }, { -58479, 10, -4 }, { -42309, 10, -4 }, { -74172, 10, -4 }, { -78931, 10, -4 }, { -77137, 10, -4 } }, y { { 13644, 10, -4 }, { -1703, 10, -3 }, { 30532, 10, -4 }, { -2246, 10, -4 }, { -28934, 10, -4 }, { 26905, 10, -4 }, { -21732, 10, -4 }, { 11307, 10, -4 }, { -18831, 10, -4 }, { 19637, 10, -4 }, { -826, 10, -3 }, { -1086, 10, -4 }, { -1874, 10, -4 }, { 15983, 10, -4 }, { 11674, 10, -4 }, { 3876, 10, -4 }, { -6596, 10, -4 }, { -8246, 10, -4 }, { 1888, 10, -3 }, { -16433, 10, -4 }, { 19004, 10, -4 }, { 1229, 10, -4 }, { 18, 10, -2 }, { -1084, 10, -3 }, { -20927, 10, -4 }, { -26899, 10, -4 }, { -13577, 10, -4 }, { -3336, 10, -3 }, { -26133, 10, -4 }, { -3175, 10, -4 }, { -36018, 10, -4 }, { 7141, 10, -4 }, { 4062, 10, -3 }, { 42202, 10, -4 }, { 45135, 10, -4 }, { 48414, 10, -4 }, { -26192, 10, -4 }, { -29596, 10, -4 }, { 18942, 10, -4 }, { 24437, 10, -4 }, { -18517, 10, -4 }, { -9974, 10, -4 }, { -21594, 10, -4 }, { 19047, 10, -4 }, { 29413, 10, -4 }, { 9962, 10, -4 }, { -33076, 10, -4 }, { -33695, 10, -4 }, { -22559, 10, -4 }, { -22478, 10, -4 }, { -41293, 10, -4 }, { 1585, 10, -4 }, { -7456, 10, -4 }, { -45866, 10, -4 }, { 3632, 10, -4 }, { 52775, 10, -4 }, { 37372, 10, -4 }, { 37655, 10, -4 }, { 55955, 10, -4 }, { 4268, 10, -3 }, { 40317, 10, -4 }, { 59149, 10, -4 }, { 46921, 10, -4 }, { 44873, 10, -4 }, { -4026, 10, -3 }, { -27316, 10, -4 }, { -23602, 10, -4 } }, z { { 4861, 10, -4 }, { 16065, 10, -4 }, { -11174, 10, -4 }, { 18594, 10, -4 }, { -4692, 10, -4 }, { 8158, 10, -4 }, { 17374, 10, -4 }, { -6491, 10, -4 }, { 436, 10, -4 }, { -3272, 10, -4 }, { 5081, 10, -4 }, { 1202, 10, -4 }, { -2238, 10, -4 }, { -10114, 10, -4 }, { -3019, 10, -4 }, { -7479, 10, -4 }, { -286, 10, -3 }, { 1518, 10, -4 }, { -7297, 10, -4 }, { -6563, 10, -4 }, { -3756, 10, -4 }, { 10239, 10, -4 }, { -8908, 10, -4 }, { -5603, 10, -4 }, { -942, 10, -4 }, { -11245, 10, -4 }, { -6843, 10, -4 }, { 2274, 10, -4 }, { -3536, 10, -4 }, { -11717, 10, -4 }, { 1021, 10, -4 }, { -1123, 10, -4 }, { 571, 10, -3 }, { 2994, 10, -4 }, { -6343, 10, -4 }, { 18205, 10, -4 }, { 688, 10, -3 }, { 4602, 10, -4 }, { -20646, 10, -4 }, { -3699, 10, -4 }, { 4952, 10, -4 }, { -14967, 10, -4 }, { -3372, 10, -4 }, { -14002, 10, -4 }, { -631, 10, -4 }, { -12688, 10, -4 }, { -3072, 10, -4 }, { -18221, 10, -4 }, { -16819, 10, -4 }, { 17578, 10, -4 }, { 5867, 10, -4 }, { -2087, 10, -3 }, { -14538, 10, -4 }, { 363, 10, -3 }, { 8405, 10, -4 }, { 2252, 10, -4 }, { -6332, 10, -4 }, { 11017, 10, -4 }, { -785, 10, -3 }, { -4974, 10, -4 }, { -1566, 10, -3 }, { 17056, 10, -4 }, { 20459, 10, -4 }, { 26969, 10, -4 }, { 2429, 10, -4 }, { 1363, 10, -3 }, { -3641, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436690900000002" }, { 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 { 1163175, 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 { 71299, 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 { "10050765 1 18411422800387628892", "100830 39 18411135822961959641", "12107183 9 18263356993659975226", "12128747 34 18343581854484418062", "12133447 93 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18410302403009152020", "5104073 3 18335692863161309824", "6700243 42 17554925360809065277", "9896288 288 18411423869861021659" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72599, 10, -2 }, { 1969, 10, -2 }, { 589, 10, -2 }, { 122, 10, -2 }, { 1617, 10, -2 }, { 525, 10, -2 }, { 35, 10, -2 }, { -103, 10, -2 }, { 592, 10, -2 }, { -1347, 10, -2 }, { 109, 10, -2 }, { 29, 10, -2 }, { 28, 10, -2 }, { -71, 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 { 1598855, 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 { 3899, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 8, 14, 7, 11, 20, 6, 5, 13, 15, 16, 17, 4, 23, 18, 12, 3, 9, 22, 21, 19, 1, 10 } } } } }, 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 { "38", "1 -0.43", "10 -0.51", "11 0.48", "12 -0.14", "13 0.08", "14 0.44", "15 -0.12", "16 -0.14", "17 0.34", "18 -0.15", "19 0.62", "2 -0.68", "21 0.42", "22 0.66", "23 -0.15", "25 0.31", "27 -0.14", "28 -0.15", "29 0.08", "3 -0.57", "30 0.2", "31 -0.15", "32 0.33", "33 0.28", "37 0.66", "38 0.06", "4 -0.57", "41 0.15", "46 0.15", "5 -0.23", "50 0.4", "51 0.15", "54 0.15", "55 0.06", "6 -0.22", "7 -0.57", "8 -0.47", "9 -0.62" } }, { 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 { 78, 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 { "14", "1 10 acceptor", "1 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 acceptor", "1 9 acceptor", "4 33 34 35 36 hydrophobe", "5 8 13 14 16 17 rings", "6 1 11 12 15 21 22 rings", "6 24 25 27 28 29 31 rings", "6 8 12 13 15 18 19 rings", "6 9 16 17 23 24 25 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }