PC-Compounds ::= { { id { id cid 3396 }, 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 }, element { f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 34, 35, 12, 7, 13, 15, 10, 11, 14, 12, 13, 48, 8, 9, 12, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 44, 45, 16, 46, 47, 19, 20, 17, 49, 50, 18, 51, 52, 21, 22, 53, 23, 54, 24, 55, 26, 28, 27, 29, 25, 56, 25, 57, 58, 30, 59, 31, 60, 32, 61, 33, 62, 34, 63, 35, 64, 34, 65, 35, 66 }, order { 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 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{ 18089, 10, -4 }, { 19953, 10, -4 }, { 5054, 10, -4 }, { 20927, 10, -4 }, { 29383, 10, -4 }, { 2778, 10, -4 }, { -4059, 10, -4 }, { 13609, 10, -4 }, { 29135, 10, -4 }, { 21066, 10, -4 }, { 25026, 10, -4 }, { 2673, 10, -3 }, { 192, 10, -4 }, { 1329, 10, -4 }, { 1252, 10, -3 }, { -15643, 10, -4 }, { -21097, 10, -4 }, { -3784, 10, -3 }, { -4336, 10, -3 }, { -51963, 10, -4 }, { 1269, 10, -4 }, { 33287, 10, -4 }, { -17669, 10, -4 }, { -3725, 10, -4 }, { -2093, 10, -3 }, { 4509, 10, -3 }, { -39474, 10, -4 }, { 8112, 10, -4 } }, z { { 5724, 10, -4 }, { -39442, 10, -4 }, { 1065, 10, -3 }, { -3767, 10, -4 }, { 19292, 10, -4 }, { -2312, 10, -4 }, { 4482, 10, -4 }, { 18924, 10, -4 }, { -2479, 10, -4 }, { 26789, 10, -4 }, { 6853, 10, -4 }, { 4917, 10, -4 }, { -7923, 10, -4 }, { 27485, 10, -4 }, { -7575, 10, -4 }, { 20032, 10, -4 }, { 16513, 10, -4 }, { 9876, 10, -4 }, { -3735, 10, -4 }, { -15531, 10, -4 }, { 8755, 10, -4 }, { -3491, 10, -4 }, { -7556, 10, -4 }, { -19353, 10, -4 }, { -15366, 10, -4 }, { 9145, 10, -4 }, { -3621, 10, -4 }, { 7387, 10, -4 }, { -15036, 10, -4 }, { 8115, 10, -4 }, { -15862, 10, -4 }, { 6355, 10, -4 }, { -27276, 10, -4 }, { 672, 10, -3 }, { -27689, 10, -4 }, { 24349, 10, -4 }, { 19215, 10, -4 }, { -6792, 10, -4 }, { -11018, 10, -4 }, { 29443, 10, -4 }, { 36232, 10, -4 }, { 983, 10, -4 }, { 893, 10, -3 }, { -18797, 10, -4 }, { -3848, 10, -4 }, { 36849, 10, -4 }, { 30202, 10, -4 }, { -3496, 10, -4 }, { 26781, 10, -4 }, { 11363, 10, -4 }, { 25675, 10, -4 }, { 9713, 10, -4 }, { 16844, 10, -4 }, { 2335, 10, -4 }, { -18904, 10, -4 }, { -4455, 10, -4 }, { -25433, 10, -4 }, { -18341, 10, -4 }, { 10212, 10, -4 }, { 5516, 10, -4 }, { 6884, 10, -4 }, { -15149, 10, -4 }, { 8393, 10, -4 }, { -16189, 10, -4 }, { 5228, 10, -4 }, { -36484, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000D4400000001" }, { 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 { 1040035, 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 { 45678, 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 { "10764073 3 17916325865869570465", "10842077 115 18195497377512855621", "10928967 22 17132105849397601076", "10974685 15 17894922818961269282", "11135926 11 18131627894576747312", "11227688 84 17917423228942858452", "11377469 6 16844749598059840992", "11434127 23 18041558143643323086", "12633257 1 14549022086788483504", "12788726 201 17241589754631256985", "13402501 40 18198912585172841091", "1361 87 18054239721711543894", "14092694 8 18041295338652532184", "14251757 17 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34, 17, 13, 40, 45, 10, 4, 28, 19, 38, 39, 30, 29, 3, 2, 33, 44, 21 } } } } }, 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 { "45", "1 -0.19", "10 0.27", "11 0.27", "12 0.57", "13 0.67", "14 0.27", "15 0.1", "18 0.29", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.14", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.19", "35 0.19", "4 -0.84", "48 0.37", "5 -0.81", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.43" } }, { 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 { 86, 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 { "9", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "5 4 6 7 12 13 rings", "6 15 19 20 23 24 25 rings", "6 21 26 28 30 32 34 rings", "6 22 27 29 31 33 35 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 35, 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 2 } } }