PC-Compounds ::= { { id { id cid 60194073 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 31, 21, 24, 63, 30, 36, 9, 14, 23, 15, 16, 21, 13, 22, 26, 9, 10, 11, 12, 37, 38, 15, 39, 40, 16, 41, 42, 13, 18, 14, 24, 43, 44, 45, 46, 47, 19, 20, 21, 48, 22, 25, 20, 49, 50, 51, 52, 27, 28, 53, 54, 55, 56, 29, 57, 58, 59, 60, 30, 61, 31, 32, 30, 62, 33, 34, 64, 35, 65, 35, 66, 67, 68, 69, 70 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 24, 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 }, conformers { { x { { -33745, 10, -4 }, { 55474, 10, -4 }, { -34367, 10, -4 }, { 14331, 10, -4 }, { -16017, 10, -4 }, { 33317, 10, -4 }, { -13838, 10, -4 }, { 895, 10, -3 }, { -1939, 10, -4 }, { 20787, 10, -4 }, { 14573, 10, -4 }, { 2586, 10, -4 }, { -1095, 10, -3 }, { -211, 10, -2 }, { 28621, 10, -4 }, { 22885, 10, -4 }, { 5108, 10, -3 }, { 8118, 10, -4 }, { 65305, 10, -4 }, { 54344, 10, -4 }, { 46853, 10, -4 }, { -239, 10, -3 }, { -18607, 10, -4 }, { -24963, 10, -4 }, { 20986, 10, -4 }, { -26977, 10, -4 }, { -64, 10, -3 }, { -33239, 10, -4 }, { 22884, 10, -4 }, { 12216, 10, -4 }, { -40097, 10, -4 }, { -39938, 10, -4 }, { -53654, 10, -4 }, { -53495, 10, -4 }, { -60354, 10, -4 }, { 3002, 10, -4 }, { -194, 10, -3 }, { 957, 10, -4 }, { 27806, 10, -4 }, { 1717, 10, -3 }, { 6618, 10, -4 }, { 21078, 10, -4 }, { -3021, 10, -3 }, { 37062, 10, -4 }, { 22435, 10, -4 }, { 16658, 10, -4 }, { 27155, 10, -4 }, { 46533, 10, -4 }, { 6988, 10, -3 }, { 72222, 10, -4 }, { 53781, 10, -4 }, { 51535, 10, -4 }, { -14839, 10, -4 }, { -13373, 10, -4 }, { -29842, 10, -4 }, { -16371, 10, -4 }, { 29487, 10, -4 }, { -27638, 10, -4 }, { -3475, 10, -3 }, { -28362, 10, -4 }, { -9247, 10, -4 }, { 32839, 10, -4 }, { -36781, 10, -4 }, { -34719, 10, -4 }, { -58991, 10, -4 }, { -58709, 10, -4 }, { -70909, 10, -4 }, { 6495, 10, -4 }, { -4532, 10, -4 }, { -1161, 10, -4 } }, y { { -5786, 10, -4 }, { -24824, 10, -4 }, { 11937, 10, -4 }, { 60061, 10, -4 }, { -14139, 10, -4 }, { -22568, 10, -4 }, { 22824, 10, -4 }, { -6013, 10, -4 }, { -15816, 10, -4 }, { -5156, 10, -4 }, { -11268, 10, -4 }, { 7681, 10, -4 }, { 9749, 10, -4 }, { -405, 10, -4 }, { -18231, 10, -4 }, { -24053, 10, -4 }, { -29907, 10, -4 }, { 2024, 10, -3 }, { -27784, 10, -4 }, { -19496, 10, -4 }, { -25548, 10, -4 }, { 29482, 10, -4 }, { -18811, 10, -4 }, { 1444, 10, -4 }, { 24754, 10, -4 }, { 28909, 10, -4 }, { 42893, 10, -4 }, { -21503, 10, -4 }, { 38135, 10, -4 }, { 47063, 10, -4 }, { -14729, 10, -4 }, { -30789, 10, -4 }, { -1724, 10, -3 }, { -33301, 10, -4 }, { -26526, 10, -4 }, { 68722, 10, -4 }, { -14607, 10, -4 }, { -26283, 10, -4 }, { 2683, 10, -4 }, { -222, 10, -3 }, { -12902, 10, -4 }, { -3616, 10, -4 }, { 1051, 10, -4 }, { -16857, 10, -4 }, { -2627, 10, -3 }, { -32574, 10, -4 }, { -26514, 10, -4 }, { -3915, 10, -3 }, { -35371, 10, -4 }, { -22783, 10, -4 }, { -9054, 10, -4 }, { -21516, 10, -4 }, { -11724, 10, -4 }, { -28287, 10, -4 }, { -7558, 10, -4 }, { 3823, 10, -4 }, { 17997, 10, -4 }, { 35976, 10, -4 }, { 21428, 10, -4 }, { 34158, 10, -4 }, { 4945, 10, -3 }, { 41506, 10, -4 }, { 12994, 10, -4 }, { -36186, 10, -4 }, { -11963, 10, -4 }, { -40539, 10, -4 }, { -28483, 10, -4 }, { 78635, 10, -4 }, { 65601, 10, -4 }, { 69802, 10, -4 } }, z { { 24505, 10, -4 }, { -12164, 10, -4 }, { -26846, 10, -4 }, { 9735, 10, -4 }, { -9164, 10, -4 }, { -5338, 10, -4 }, { -4625, 10, -4 }, { -7346, 10, -4 }, { -134, 10, -2 }, { -17432, 10, -4 }, { 6174, 10, -4 }, { -539, 10, -3 }, { -7258, 10, -4 }, { -11377, 10, -4 }, { -18486, 10, -4 }, { 4849, 10, -4 }, { 10214, 10, -4 }, { -1209, 10, -4 }, { 14489, 10, -4 }, { 20516, 10, -4 }, { -3445, 10, -4 }, { -917, 10, -4 }, { 4413, 10, -4 }, { -26099, 10, -4 }, { 247, 10, -3 }, { -4554, 10, -4 }, { 2707, 10, -4 }, { 6721, 10, -4 }, { 612, 10, -3 }, { 621, 10, -3 }, { 16801, 10, -4 }, { -1246, 10, -4 }, { 18917, 10, -4 }, { 869, 10, -4 }, { 10951, 10, -4 }, { 9633, 10, -4 }, { -24325, 10, -4 }, { -1196, 10, -3 }, { -14368, 10, -4 }, { -27369, 10, -4 }, { 13491, 10, -4 }, { 1061, 10, -3 }, { -5486, 10, -4 }, { -25323, 10, -4 }, { -22621, 10, -4 }, { 1936, 10, -4 }, { 14595, 10, -4 }, { 13658, 10, -4 }, { 20727, 10, -4 }, { 7823, 10, -4 }, { 17692, 10, -4 }, { 3078, 10, -3 }, { 11868, 10, -4 }, { 6268, 10, -4 }, { -30004, 10, -4 }, { -32469, 10, -4 }, { 2556, 10, -4 }, { 3763, 10, -4 }, { -3013, 10, -4 }, { -14034, 10, -4 }, { 2583, 10, -4 }, { 8905, 10, -4 }, { -36205, 10, -4 }, { -9104, 10, -4 }, { 26765, 10, -4 }, { -5326, 10, -4 }, { 12599, 10, -4 }, { 12705, 10, -4 }, { 16946, 10, -4 }, { -441, 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 "03967D1900000001" }, { 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 { 1060702, 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 { 55994, 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 { "10074138 170 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{ 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, 38, 42, 52, 49, 21, 31, 28, 51, 55, 4, 11, 24, 37, 27, 53, 8, 3, 41, 50, 18, 30, 35, 22, 45, 33, 19, 47, 34, 43, 5, 16, 15, 17, 48, 39, 12, 9, 25, 10, 29, 7, 13, 40, 26, 23, 6, 14, 54, 2, 36, 46, 32, 20, 44 } } } } }, 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 { "46", "1 -0.19", "12 -0.18", "13 -0.33", "14 0.45", "15 0.3", "16 0.3", "17 -0.1", "19 -0.2", "2 -0.57", "20 -0.2", "21 0.63", "22 -0.15", "23 0.41", "24 0.28", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.68", "30 0.08", "31 0.19", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.36", "48 0.1", "49 0.1", "5 -0.81", "50 0.1", "51 0.1", "52 0.1", "57 0.15", "6 -0.66", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.05", "8 0.18", "9 0.27" } }, { 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 { 82, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "5 7 12 13 18 22 rings", "6 18 22 25 27 29 30 rings", "6 28 31 32 33 34 35 rings", "6 5 8 9 12 13 14 rings", "6 6 8 10 11 15 16 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 } } }