PC-Compounds ::= { { id { id cid 69926275 }, 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 }, element { s, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 20, 21, 14, 27, 11, 12, 13, 8, 14, 41, 22, 27, 49, 8, 9, 10, 29, 11, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 42, 19, 43, 20, 44, 20, 45, 22, 23, 24, 25, 46, 26, 47, 26, 48, 50, 28, 51, 52, 53 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 7, below 30, parity counterclockwise, 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 }, conformers { { x { { 35269, 10, -4 }, { -29256, 10, -4 }, { 46446, 10, -4 }, { -56528, 10, -4 }, { -29157, 10, -4 }, { 40557, 10, -4 }, { -52339, 10, -4 }, { -42957, 10, -4 }, { -66742, 10, -4 }, { -50361, 10, -4 }, { -44979, 10, -4 }, { -68498, 10, -4 }, { -53523, 10, -4 }, { -23396, 10, -4 }, { -9009, 10, -4 }, { -3521, 10, -4 }, { -987, 10, -4 }, { 9988, 10, -4 }, { 12522, 10, -4 }, { 1801, 10, -3 }, { 4261, 10, -3 }, { 44402, 10, -4 }, { 46596, 10, -4 }, { 50179, 10, -4 }, { 52372, 10, -4 }, { 54163, 10, -4 }, { 41742, 10, -4 }, { 36394, 10, -4 }, { -50654, 10, -4 }, { -45745, 10, -4 }, { -68885, 10, -4 }, { -73863, 10, -4 }, { -5696, 10, -3 }, { -40072, 10, -4 }, { -46652, 10, -4 }, { -36017, 10, -4 }, { -70651, 10, -4 }, { -77281, 10, -4 }, { -62006, 10, -4 }, { -45073, 10, -4 }, { -23662, 10, -4 }, { -9466, 10, -4 }, { -5066, 10, -4 }, { 14011, 10, -4 }, { 18615, 10, -4 }, { 45304, 10, -4 }, { 51945, 10, -4 }, { 55476, 10, -4 }, { 36504, 10, -4 }, { 58662, 10, -4 }, { 25958, 10, -4 }, { 42357, 10, -4 }, { 3694, 10, -3 } }, y { { 14451, 10, -4 }, { 26901, 10, -4 }, { -34852, 10, -4 }, { -17326, 10, -4 }, { 3929, 10, -4 }, { -14733, 10, -4 }, { 682, 10, -4 }, { 2719, 10, -4 }, { 1462, 10, -4 }, { -1352, 10, -3 }, { -8839, 10, -4 }, { -8783, 10, -4 }, { -23827, 10, -4 }, { 16108, 10, -4 }, { 15703, 10, -4 }, { 4082, 10, -4 }, { 26944, 10, -4 }, { 3698, 10, -4 }, { 26563, 10, -4 }, { 14939, 10, -4 }, { 8713, 10, -4 }, { -4856, 10, -4 }, { 18259, 10, -4 }, { -8881, 10, -4 }, { 14235, 10, -4 }, { 666, 10, -4 }, { -28612, 10, -4 }, { -35826, 10, -4 }, { 8188, 10, -4 }, { 12111, 10, -4 }, { 11552, 10, -4 }, { -608, 10, -4 }, { -15121, 10, -4 }, { -1483, 10, -3 }, { -4725, 10, -4 }, { -1511, 10, -3 }, { -361, 10, -3 }, { -15051, 10, -4 }, { -30079, 10, -4 }, { -30725, 10, -4 }, { -459, 10, -3 }, { -4773, 10, -4 }, { 36077, 10, -4 }, { -5413, 10, -4 }, { 35422, 10, -4 }, { 28891, 10, -4 }, { -19123, 10, -4 }, { 21666, 10, -4 }, { -11258, 10, -4 }, { -2451, 10, -4 }, { -33023, 10, -4 }, { -33198, 10, -4 }, { -46633, 10, -4 } }, z { { 1615, 10, -3 }, { 1027, 10, -4 }, { -3425, 10, -4 }, { -12426, 10, -4 }, { -2156, 10, -4 }, { 7345, 10, -4 }, { 5884, 10, -4 }, { -6179, 10, -4 }, { 542, 10, -4 }, { 11475, 10, -4 }, { -16187, 10, -4 }, { -10796, 10, -4 }, { 518, 10, -4 }, { 1155, 10, -4 }, { 4834, 10, -4 }, { 10255, 10, -4 }, { 2868, 10, -4 }, { 13707, 10, -4 }, { 632, 10, -3 }, { 11738, 10, -4 }, { 904, 10, -4 }, { -178, 10, -3 }, { -8454, 10, -4 }, { -13822, 10, -4 }, { -20497, 10, -4 }, { -2318, 10, -3 }, { 6031, 10, -4 }, { 18147, 10, -4 }, { 1368, 10, -3 }, { -11147, 10, -4 }, { -3172, 10, -4 }, { 862, 10, -3 }, { 20085, 10, -4 }, { 15025, 10, -4 }, { -26225, 10, -4 }, { -1711, 10, -3 }, { -20231, 10, -4 }, { -8814, 10, -4 }, { 3575, 10, -4 }, { -662, 10, -4 }, { -1955, 10, -4 }, { 12292, 10, -4 }, { -1383, 10, -4 }, { 18054, 10, -4 }, { 4708, 10, -4 }, { -6574, 10, -4 }, { -16746, 10, -4 }, { -27784, 10, -4 }, { 16007, 10, -4 }, { -32563, 10, -4 }, { 19842, 10, -4 }, { 26929, 10, -4 }, { 1657, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042AFD8300000001" }, { 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 { 83016, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 10735874002200555293", "10319926 262 15410901751843502491", "10622 236 18046620106331528746", "10692045 39 10663560174345414060", "10928967 22 18059565897453698830", "11796584 16 17561081436218869917", "12422481 6 16702025283560852389", "13150687 139 18116168813204922268", "13533116 47 18408041792972622614", "1361 2 18187654664737188196", "13617811 41 18260261988534344069", "13782708 43 17203603818298497629", "14347332 77 18340482279661270489", "15001296 14 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18409729534515085282", "3459 39 8934730933418605613", "3472631 163 15213595558544173676", "34797466 226 16805325504733347685", "404807 78 17898022466984081346", "439807 62 18409731720632229567", "4435113 14 18128838454488024815", "444735 86 18409163299186145234", "465052 167 17131841984008759372", "5372103 7 16444484562327343916", "6058803 2 18048612426091755856", "6669772 16 18195523929534020600", "960060 61 18407762538683849600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55339, 10, -2 }, { 1829, 10, -2 }, { 356, 10, -2 }, { 178, 10, -2 }, { 1782, 10, -2 }, { 231, 10, -2 }, { -51, 10, -2 }, { 904, 10, -2 }, { -742, 10, -2 }, { -38, 10, -1 }, { 117, 10, -2 }, { -208, 10, -2 }, { 27, 10, -2 }, { -158, 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 { 1176087, 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 { 3098, 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 { 1, 12, 19, 16, 6, 4, 24, 17, 8, 10, 22, 20, 23, 26, 9, 14, 11, 5, 30, 25, 31, 18, 27, 7, 15, 13, 28, 21, 29, 2, 3 } } } } }, 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 { "35", "1 -0.2", "11 0.27", "12 0.27", "13 0.27", "14 0.54", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.1", "21 0.1", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.57", "28 0.06", "3 -0.57", "4 -0.81", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "50 0.15", "6 -0.55", "8 0.3" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 15 16 17 18 19 20 rings", "6 21 22 23 24 25 26 rings", "8 4 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 28, 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 6 } } }