PC-Compounds ::= { { id { id cid 69736973 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 13, 7, 11, 12, 10, 13, 38, 21, 47, 48, 7, 8, 9, 26, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 14, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 21, 22, 23, 24, 43, 25, 44, 25, 45, 46 }, 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, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 8, below 33, 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 }, conformers { { x { { 4353, 10, -3 }, { -23054, 10, -4 }, { -55067, 10, -4 }, { -22751, 10, -4 }, { 59061, 10, -4 }, { -5568, 10, -3 }, { -5583, 10, -3 }, { -41557, 10, -4 }, { -65795, 10, -4 }, { -37012, 10, -4 }, { -64969, 10, -4 }, { -41371, 10, -4 }, { -16907, 10, -4 }, { -2085, 10, -4 }, { 506, 10, -3 }, { 4687, 10, -4 }, { 18977, 10, -4 }, { 18605, 10, -4 }, { 25748, 10, -4 }, { 47873, 10, -4 }, { 54945, 10, -4 }, { 43996, 10, -4 }, { 58143, 10, -4 }, { 47191, 10, -4 }, { 54264, 10, -4 }, { -58768, 10, -4 }, { -47633, 10, -4 }, { -65224, 10, -4 }, { -34591, 10, -4 }, { -41264, 10, -4 }, { -63671, 10, -4 }, { -75885, 10, -4 }, { -41785, 10, -4 }, { -74722, 10, -4 }, { -62514, 10, -4 }, { -40594, 10, -4 }, { -3437, 10, -3 }, { -16954, 10, -4 }, { -32, 10, -4 }, { -511, 10, -4 }, { 24378, 10, -4 }, { 23662, 10, -4 }, { 3855, 10, -3 }, { 63655, 10, -4 }, { 4419, 10, -3 }, { 56756, 10, -4 }, { 64126, 10, -4 }, { 5677, 10, -3 } }, y { { -16578, 10, -4 }, { -24145, 10, -4 }, { 10571, 10, -4 }, { -236, 10, -3 }, { 3524, 10, -4 }, { 14725, 10, -4 }, { 21878, 10, -4 }, { 9207, 10, -4 }, { 3508, 10, -4 }, { -189, 10, -4 }, { 95, 10, -3 }, { 4979, 10, -4 }, { -1434, 10, -3 }, { -14891, 10, -4 }, { -23465, 10, -4 }, { -6834, 10, -4 }, { -2398, 10, -3 }, { -7347, 10, -4 }, { -1592, 10, -3 }, { 318, 10, -4 }, { 8351, 10, -4 }, { 5419, 10, -4 }, { 21484, 10, -4 }, { 18552, 10, -4 }, { 26584, 10, -4 }, { 21248, 10, -4 }, { 29044, 10, -4 }, { 27353, 10, -4 }, { 17644, 10, -4 }, { 3884, 10, -4 }, { -547, 10, -3 }, { 6933, 10, -4 }, { -9938, 10, -4 }, { 2986, 10, -4 }, { -9463, 10, -4 }, { -3132, 10, -4 }, { 12683, 10, -4 }, { 5669, 10, -4 }, { -29786, 10, -4 }, { -263, 10, -4 }, { -3071, 10, -3 }, { -1071, 10, -4 }, { -642, 10, -4 }, { 27861, 10, -4 }, { 2252, 10, -3 }, { 36808, 10, -4 }, { 9549, 10, -4 }, { -594, 10, -3 } }, z { { -2543, 10, -4 }, { 4977, 10, -4 }, { 11756, 10, -4 }, { -2969, 10, -4 }, { -20255, 10, -4 }, { -11137, 10, -4 }, { 2301, 10, -4 }, { -13742, 10, -4 }, { -8649, 10, -4 }, { -2484, 10, -4 }, { 6445, 10, -4 }, { 11356, 10, -4 }, { 864, 10, -4 }, { 28, 10, -4 }, { 8395, 10, -4 }, { -9125, 10, -4 }, { 7612, 10, -4 }, { -9908, 10, -4 }, { -154, 10, -3 }, { 1323, 10, -4 }, { -7621, 10, -4 }, { 13714, 10, -4 }, { -4175, 10, -4 }, { 1716, 10, -3 }, { 8216, 10, -4 }, { -19364, 10, -4 }, { 3551, 10, -4 }, { 3785, 10, -4 }, { -14677, 10, -4 }, { -2333, 10, -3 }, { -1454, 10, -3 }, { -11238, 10, -4 }, { -4127, 10, -4 }, { 11031, 10, -4 }, { 8818, 10, -4 }, { 18712, 10, -4 }, { 14868, 10, -4 }, { -5174, 10, -4 }, { 15623, 10, -4 }, { -16035, 10, -4 }, { 14226, 10, -4 }, { -17206, 10, -4 }, { 20914, 10, -4 }, { -11041, 10, -4 }, { 26814, 10, -4 }, { 10902, 10, -4 }, { -26603, 10, -4 }, { -22987, 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 "04281A0D00000001" }, { 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 { 787025, 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 { 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 17458349653803936599", "10454371 7 18201999984576308639", "10638233 991 17988923353727466185", "11089746 13 18342172220279684194", "11991303 11 16558462080407595039", "12422481 6 17095515171808749734", "12596602 18 18342176631701240051", "13551218 46 10881402023789052313", "13878862 14 18264751213090219662", "13955234 65 18189893111160388362", "14020679 6 17168429371240945904", "14347332 77 9439411228475064227", "14461889 52 17822300101900993931", "14528608 73 17703785933685740596", "14840074 17 18130785663926874733", "14848178 5 8574716801637643264", "14848178 96 18413387653188173200", "15183329 4 15985107417997742576", "15510800 12 9511467753583360148", "16760501 71 18334859445747281365", "18335252 114 18202281373700723846", "19301679 30 8214143006086160023", "19377110 9 16225767449322540898", "20281389 69 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Software", release "2019.06.18" }, value fval { 2776, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 49, 3, 46, 23, 12, 29, 32, 31, 8, 42, 40, 39, 13, 44, 7, 9, 26, 25, 24, 45, 37, 38, 5, 47, 10, 43, 14, 48, 27, 21, 34, 30, 4, 15, 28, 36, 18, 17, 33, 16, 35, 6, 11, 2, 22, 20, 19 } } } } }, 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 { "33", "1 -0.2", "10 0.3", "11 0.27", "12 0.27", "13 0.54", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 0.1", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.81", "38 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.4", "5 -0.9", "7 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 { 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 2 acceptor", "1 3 cation", "1 4 donor", "1 5 cation", "1 5 donor", "6 14 15 16 17 18 19 rings", "6 20 21 22 23 24 25 rings", "8 3 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }