PC-Compounds ::= { { id { id cid 52109158 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 28, 29, 7, 8, 15, 11, 12, 16, 13, 14, 18, 15, 16, 16, 19, 9, 30, 31, 10, 32, 33, 10, 34, 35, 36, 37, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 17, 19, 20, 21, 22, 23, 24, 46, 26, 47, 27, 48, 25, 49, 25, 50, 51, 28, 52, 28, 53, 54, 55, 56 }, order { single, single, single, single, single, single, 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, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 84154, 10, -4 }, { -41731, 10, -4 }, { 348, 10, -4 }, { 28989, 10, -4 }, { -2064, 10, -3 }, { -18295, 10, -4 }, { -46557, 10, -4 }, { -46114, 10, -4 }, { -56878, 10, -4 }, { -51566, 10, -4 }, { 6631, 10, -4 }, { 9064, 10, -4 }, { 20345, 10, -4 }, { 22634, 10, -4 }, { 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}, { 9687, 10, -4 }, { -15234, 10, -4 }, { 9525, 10, -4 }, { -12388, 10, -4 }, { 4724, 10, -4 }, { -4872, 10, -4 }, { -7726, 10, -4 }, { 668, 10, -4 }, { -18863, 10, -4 }, { -9308, 10, -4 }, { 7618, 10, -4 }, { -493, 10, -3 }, { -31494, 10, -4 }, { -22046, 10, -4 }, { -33149, 10, -4 }, { 8968, 10, -4 }, { -3579, 10, -4 }, { 337, 10, -3 }, { -1285, 10, -4 }, { 16993, 10, -4 }, { 29023, 10, -4 }, { 23391, 10, -4 }, { 16188, 10, -4 }, { 42227, 10, -4 }, { 28215, 10, -4 }, { 39626, 10, -4 }, { 43163, 10, -4 }, { 12708, 10, -4 }, { 1728, 10, -3 }, { -18031, 10, -4 }, { -23847, 10, -4 }, { 7524, 10, -4 }, { 19513, 10, -4 }, { -21332, 10, -4 }, { -1063, 10, -3 }, { -833, 10, -4 }, { 11963, 10, -4 }, { -10269, 10, -4 }, { -40346, 10, -4 }, { -23311, 10, -4 }, { -43128, 10, -4 }, { 14362, 10, -4 }, { -8143, 10, -4 }, { 3281, 10, -4 }, { -1217, 10, -3 }, { 728, 10, -4 } }, z { { -1576, 10, -4 }, { 119, 10, -3 }, { -608, 10, -4 }, { -93, 10, -3 }, { 285, 10, -4 }, { -1025, 10, -4 }, { -10432, 10, -4 }, { 13703, 10, -4 }, { -4587, 10, -4 }, { 9384, 10, -4 }, { -24, 10, -4 }, { -1353, 10, -4 }, { -6831, 10, -4 }, { 5143, 10, -4 }, { 441, 10, -4 }, { -448, 10, -4 }, { -101, 10, -4 }, { -1086, 10, -4 }, { -849, 10, -4 }, { 75, 10, -4 }, { -11465, 10, -4 }, { 913, 10, -3 }, { -1408, 10, -4 }, { -494, 10, -4 }, { -1237, 10, -4 }, { -11629, 10, -4 }, { 8966, 10, -4 }, { -1413, 10, -4 }, { 9179, 10, -4 }, { -17971, 10, -4 }, { -15012, 10, -4 }, { 20818, 10, -4 }, { 18338, 10, -4 }, { -10562, 10, -4 }, { -3973, 10, -4 }, { 16206, 10, -4 }, { 893, 10, -3 }, { 10473, 10, -4 }, { -5107, 10, -4 }, { -11875, 10, -4 }, { 3855, 10, -4 }, { -17553, 10, -4 }, { -5712, 10, -4 }, { 3905, 10, -4 }, { 15893, 10, -4 }, { 624, 10, -4 }, { -19652, 10, -4 }, { 17432, 10, -4 }, { -1994, 10, -4 }, { -366, 10, -4 }, { -1687, 10, -4 }, { -19757, 10, -4 }, { 17225, 10, -4 }, { 18793, 10, -4 }, { 9292, 10, -4 }, { 7443, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031B1F6600000001" }, { 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 { 1335279, 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 { 40631, 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 { "10 15 18187934932822722849", "10050765 1 18339081475814273726", "10076449 9 18272366500203574199", "100830 39 18410573972435906473", "10299344 5 18186518830845029650", "10319688 45 18127125510404698463", "10319926 262 18271232893811963792", "10411042 1 18051130591403611959", "10595046 47 18261956348911241606", "10835480 77 18200873981220647668", 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0.1", "19 0.31", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.84", "4 -0.84", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 0.37", "8 0.37" } }, { 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 { 62, 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 { "8", "1 1 acceptor", "1 4 cation", "4 3 5 6 16 cation", "5 2 7 8 9 10 rings", "6 17 19 20 23 24 25 rings", "6 18 21 22 26 27 28 rings", "6 3 4 11 12 13 14 rings", "6 5 6 15 16 17 19 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }