PC-Compounds ::= { { id { id cid 56927970 }, 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, 71, 72, 73, 74 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 14, 63, 25, 27, 68, 5, 8, 9, 16, 6, 10, 31, 7, 14, 32, 11, 12, 33, 13, 15, 34, 12, 35, 36, 13, 37, 38, 17, 19, 20, 39, 40, 41, 42, 18, 43, 21, 22, 44, 45, 46, 47, 18, 24, 48, 49, 23, 50, 51, 52, 53, 54, 26, 55, 56, 57, 58, 59, 25, 60, 61, 25, 62, 27, 64, 65, 28, 66, 29, 30, 67, 69, 70, 71, 72, 73, 74 }, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 6, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 11, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 15, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 19, bottom 17, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 6, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 21, bottom 22, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 3, top 26, bottom 28, below 66, 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, 71, 72, 73, 74 }, conformers { { x { { 24036, 10, -4 }, { 76927, 10, -4 }, { -68667, 10, -4 }, { -5111, 10, -4 }, { 272, 10, -3 }, { 17313, 10, -4 }, { 2444, 10, -3 }, { -19031, 10, -4 }, { 1563, 10, -4 }, { -6355, 10, -4 }, { 39671, 10, -4 }, { 16479, 10, -4 }, { -20599, 10, -4 }, { 2474, 10, -3 }, { -30779, 10, -4 }, { -5761, 10, -4 }, { 46497, 10, -4 }, { 39362, 10, -4 }, { 4636, 10, -3 }, { 41503, 10, -4 }, { -43881, 10, -4 }, { -28283, 10, -4 }, { 61555, 10, -4 }, { 58347, 10, -4 }, { 66338, 10, -4 }, { -56721, 10, -4 }, { -69661, 10, -4 }, { -72872, 10, -4 }, { -74564, 10, -4 }, { -85563, 10, -4 }, { 2955, 10, -4 }, { 175, 10, -2 }, { 24189, 10, -4 }, { -18535, 10, -4 }, { 679, 10, -4 }, { -2901, 10, -4 }, { -4812, 10, -4 }, { -462, 10, -3 }, { 17363, 10, -4 }, { 20782, 10, -4 }, { -26482, 10, -4 }, { -25588, 10, -4 }, { 19921, 10, -4 }, { -31983, 10, -4 }, { -11079, 10, -4 }, { 4145, 10, -4 }, { -1086, 10, -3 }, { 39904, 10, -4 }, { 44455, 10, -4 }, { 43, 10, -1 }, { 43225, 10, -4 }, { 38322, 10, -4 }, { 35803, 10, -4 }, { 52003, 10, -4 }, { -45028, 10, -4 }, { -43055, 10, -4 }, { -21441, 10, -4 }, { -37352, 10, -4 }, { -24539, 10, -4 }, { 65444, 10, -4 }, { 6566, 10, -3 }, { 62811, 10, -4 }, { 28633, 10, -4 }, { -57794, 10, -4 }, { -55822, 10, -4 }, { -7794, 10, -3 }, { -64765, 10, -4 }, { -77693, 10, -4 }, { -82434, 10, -4 }, { -77242, 10, -4 }, { -65281, 10, -4 }, { -94087, 10, -4 }, { -84212, 10, -4 }, { -88172, 10, -4 } }, y { { -23249, 10, -4 }, { 669, 10, -4 }, { 10046, 10, -4 }, { 4487, 10, -4 }, { -8106, 10, -4 }, { -8017, 10, -4 }, { 4484, 10, -4 }, { 812, 10, -4 }, { 16596, 10, -4 }, { -19604, 10, -4 }, { 5399, 10, -4 }, { 17572, 10, -4 }, { -14159, 10, -4 }, { -20956, 10, -4 }, { 9269, 10, -4 }, { 6641, 10, -4 }, { -8108, 10, -4 }, { -20421, 10, -4 }, { 16438, 10, -4 }, { 9011, 10, -4 }, { 4092, 10, -4 }, { 24026, 10, -4 }, { 15911, 10, -4 }, { -9499, 10, -4 }, { 2266, 10, -4 }, { 11162, 10, -4 }, { 6632, 10, -4 }, { -8439, 10, -4 }, { -13067, 10, -4 }, { -11887, 10, -4 }, { -8376, 10, -4 }, { -7304, 10, -4 }, { 3098, 10, -4 }, { 1471, 10, -4 }, { 1589, 10, -3 }, { 26107, 10, -4 }, { -2223, 10, -3 }, { -28627, 10, -4 }, { 20485, 10, -4 }, { 25787, 10, -4 }, { -15701, 10, -4 }, { -1956, 10, -3 }, { -29501, 10, -4 }, { 8394, 10, -4 }, { -1441, 10, -4 }, { 7248, 10, -4 }, { 15978, 10, -4 }, { -20444, 10, -4 }, { -29521, 10, -4 }, { 15412, 10, -4 }, { 26414, 10, -4 }, { 19278, 10, -4 }, { 2401, 10, -4 }, { 8256, 10, -4 }, { -6539, 10, -4 }, { 4793, 10, -4 }, { 28615, 10, -4 }, { 30051, 10, -4 }, { 25381, 10, -4 }, { 23289, 10, -4 }, { 1821, 10, -3 }, { -19238, 10, -4 }, { -31615, 10, -4 }, { 10105, 10, -4 }, { 21883, 10, -4 }, { 125, 10, -2 }, { -14239, 10, -4 }, { 10763, 10, -4 }, { -7379, 10, -4 }, { -2368, 10, -3 }, { -11837, 10, -4 }, { -5893, 10, -4 }, { -1021, 10, -3 }, { -22453, 10, -4 } }, z { { 12116, 10, -4 }, { 15199, 10, -4 }, { 18397, 10, -4 }, { -5239, 10, -4 }, { -948, 10, -4 }, { -571, 10, -3 }, { 399, 10, -4 }, { 462, 10, -4 }, { 1412, 10, -4 }, { -5229, 10, -4 }, { -3642, 10, -4 }, { -2248, 10, -4 }, { -3086, 10, -4 }, { -1944, 10, -4 }, { -4241, 10, -4 }, { -20567, 10, -4 }, { -1146, 10, -4 }, { -6297, 10, -4 }, { 5067, 10, -4 }, { -1856, 10, -3 }, { 2063, 10, -4 }, { -957, 10, -4 }, { 4979, 10, -4 }, { 5038, 10, -4 }, { 9162, 10, -4 }, { -2401, 10, -4 }, { 4539, 10, -4 }, { 3331, 10, -4 }, { -11171, 10, -4 }, { 11224, 10, -4 }, { 10074, 10, -4 }, { -16638, 10, -4 }, { 11327, 10, -4 }, { 11444, 10, -4 }, { 1233, 10, -3 }, { -1475, 10, -4 }, { -15755, 10, -4 }, { 724, 10, -4 }, { -12762, 10, -4 }, { 3587, 10, -4 }, { -12205, 10, -4 }, { 5039, 10, -4 }, { -6835, 10, -4 }, { -15112, 10, -4 }, { -25688, 10, -4 }, { -25151, 10, -4 }, { -23124, 10, -4 }, { -17254, 10, -4 }, { -2878, 10, -4 }, { 15482, 10, -4 }, { 1767, 10, -4 }, { -20651, 10, -4 }, { -25162, 10, -4 }, { -21622, 10, -4 }, { -272, 10, -4 }, { 12986, 10, -4 }, { -8108, 10, -4 }, { -1816, 10, -4 }, { 9239, 10, -4 }, { 12085, 10, -4 }, { -4903, 10, -4 }, { 6747, 10, -4 }, { 13965, 10, -4 }, { -13258, 10, -4 }, { -402, 10, -4 }, { 356, 10, -4 }, { 7913, 10, -4 }, { 2193, 10, -3 }, { -16235, 10, -4 }, { -11598, 10, -4 }, { -16831, 10, -4 }, { 7848, 10, -4 }, { 21955, 10, -4 }, { 9959, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364A6E200000003" }, { 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 { 950006, 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 { 55916, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", 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stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 -0.68", "11 0.14", "14 0.28", "17 -0.28", "18 0.14", "2 -0.57", "23 0.06", "24 -0.14", "25 0.49", "27 0.28", "3 -0.68", "62 0.15", "63 0.4", "68 0.4" } }, { 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 { 68, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 3 donor", "3 28 29 30 hydrophobe", "5 4 5 8 10 13 rings", "6 11 17 19 23 24 25 rings", "6 4 5 6 7 9 12 rings", "6 6 7 11 14 17 18 rings" } } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }