PC-Compounds ::= { { id { id cid 55646842 }, 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 }, element { s, o, o, o, o, o, 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, 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, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32 }, aid2 { 14, 17, 13, 19, 13, 22, 28, 32, 29, 32, 14, 18, 22, 23, 51, 10, 11, 12, 13, 14, 33, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 43, 44, 18, 20, 21, 22, 45, 46, 24, 47, 25, 48, 26, 49, 50, 25, 52, 53, 27, 30, 28, 54, 29, 31, 31, 55, 56, 57, 58 }, order { single, single, single, single, double, double, 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, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 29444, 10, -4 }, { 23715, 10, -4 }, { 17379, 10, -4 }, { 1915, 10, -4 }, { -42294, 10, -4 }, { -54662, 10, -4 }, { 14611, 10, -4 }, { -11186, 10, -4 }, { 38379, 10, -4 }, { 37907, 10, -4 }, { 39725, 10, -4 }, { 50389, 10, -4 }, { 2531, 10, -3 }, { 26645, 10, -4 }, { 5213, 10, -3 }, { 52173, 10, -4 }, { 13172, 10, -4 }, { 6766, 10, -4 }, { 11782, 10, -4 }, { 655, 10, -3 }, { -6744, 10, -4 }, { 525, 10, -4 }, { -23448, 10, -4 }, { -6816, 10, -4 }, { -13397, 10, -4 }, { -31916, 10, -4 }, { -32557, 10, -4 }, { -40466, 10, -4 }, { -47528, 10, -4 }, { -39132, 10, -4 }, { -4707, 10, -3 }, { -51302, 10, -4 }, { 37033, 10, -4 }, { 47541, 10, -4 }, { 39447, 10, -4 }, { 30942, 10, -4 }, { 49211, 10, -4 }, { 59725, 10, -4 }, { 61323, 10, -4 }, { 51976, 10, -4 }, { 52537, 10, -4 }, { 43172, 10, -4 }, { 60376, 10, -4 }, { 54711, 10, -4 }, { 13964, 10, -4 }, { 8796, 10, -4 }, { 11625, 10, -4 }, { -11904, 10, -4 }, { -2893, 10, -3 }, { -21035, 10, -4 }, { -1131, 10, -3 }, { -12123, 10, -4 }, { -23777, 10, -4 }, { -2707, 10, -3 }, { -38594, 10, -4 }, { -52646, 10, -4 }, { -60532, 10, -4 }, { -46618, 10, -4 } }, y { { -28813, 10, -4 }, { 22216, 10, -4 }, { 16442, 10, -4 }, { 9725, 10, -4 }, { -14523, 10, -4 }, { 132, 10, -4 }, { -10478, 10, -4 }, { 2887, 10, -3 }, { 7667, 10, -4 }, { -2874, 10, -4 }, { 953, 10, -4 }, { 1723, 10, -3 }, { 1587, 10, -3 }, { -1298, 10, -3 }, { -7654, 10, -4 }, { 28591, 10, -4 }, { -33007, 10, -4 }, { -21869, 10, -4 }, { 29997, 10, -4 }, { -45268, 10, -4 }, { -23074, 10, -4 }, { 2157, 10, -3 }, { 2319, 10, -3 }, { -46191, 10, -4 }, { -35251, 10, -4 }, { 17351, 10, -4 }, { 3492, 10, -4 }, { -1397, 10, -4 }, { 6971, 10, -4 }, { 259, 10, -2 }, { 2069, 10, -3 }, { -13479, 10, -4 }, { 232, 10, -3 }, { -8122, 10, -4 }, { 8594, 10, -4 }, { -5354, 10, -4 }, { 21761, 10, -4 }, { 11498, 10, -4 }, { -1812, 10, -4 }, { -11916, 10, -4 }, { -15991, 10, -4 }, { 34755, 10, -4 }, { 35098, 10, -4 }, { 24829, 10, -4 }, { 38035, 10, -4 }, { 34645, 10, -4 }, { -53853, 10, -4 }, { -14615, 10, -4 }, { 31177, 10, -4 }, { 15611, 10, -4 }, { 38614, 10, -4 }, { -55595, 10, -4 }, { -36189, 10, -4 }, { -3243, 10, -4 }, { 3668, 10, -3 }, { 27248, 10, -4 }, { -18882, 10, -4 }, { -18206, 10, -4 } }, z { { 11611, 10, -4 }, { 6822, 10, -4 }, { -14504, 10, -4 }, { 16732, 10, -4 }, { -5647, 10, -4 }, { -20242, 10, -4 }, { 1172, 10, -4 }, { 15104, 10, -4 }, { -5351, 10, -4 }, { 6189, 10, -4 }, { -19351, 10, -4 }, { -2523, 10, -4 }, { -5177, 10, -4 }, { 5778, 10, -4 }, { -21473, 10, -4 }, { -12548, 10, -4 }, { 775, 10, -3 }, { 2236, 10, -4 }, { 8199, 10, -4 }, { 9478, 10, -4 }, { -1681, 10, -4 }, { 13802, 10, -4 }, { 20211, 10, -4 }, { 552, 10, -3 }, { 1, 10, -3 }, { 9275, 10, -4 }, { 7643, 10, -4 }, { -2551, 10, -4 }, { -10888, 10, -4 }, { 758, 10, -4 }, { -9488, 10, -4 }, { -16862, 10, -4 }, { 15836, 10, -4 }, { 6581, 10, -4 }, { -2722, 10, -3 }, { -21254, 10, -4 }, { 741, 10, -3 }, { -2032, 10, -4 }, { -20539, 10, -4 }, { -31561, 10, -4 }, { -14414, 10, -4 }, { -13333, 10, -4 }, { -9337, 10, -4 }, { -22497, 10, -4 }, { 15311, 10, -4 }, { -1266, 10, -4 }, { 1377, 10, -3 }, { -6109, 10, -4 }, { 25336, 10, -4 }, { 27755, 10, -4 }, { 12227, 10, -4 }, { 6759, 10, -4 }, { -3052, 10, -4 }, { 14136, 10, -4 }, { 2076, 10, -4 }, { -16077, 10, -4 }, { -14463, 10, -4 }, { -25571, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03511A7A00000001" }, { 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 { 646035, 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 { 66252, 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 { "10319688 77 16598143145548197450", "108634 29 18199754811495759868", "1100329 8 18409446969402834266", "11513181 2 17915184516016370222", "12124843 1 18342171202535732821", "12788726 201 18131354124264970144", "14068700 675 17981312405655142050", "14117953 113 16901017895990436141", "14289585 56 17751374888954562884", "14931854 50 18342172297704861437", "15297060 5 17273412768949435955", "15351339 4 18411128164919213795", "16114785 44 15399011877581768336", "161222 10 18197526002299658500", "17138139 8 18130212856764552333", "17627616 140 18337394811970738795", "17909252 39 17131838608058794446", "18603816 31 15476252174739054982", "19319366 153 18338503193196838599", "20028762 73 18198899211414846766", "20764821 26 17979069719566470587", "20775438 99 17125326432784743919", "22393880 68 18343021043145642077", "404807 78 17751923773217539683", "463206 1 18269553828256711929", "474144 1 18194114127719372211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62309, 10, -2 }, { 114, 10, -1 }, { 561, 10, -2 }, { 181, 10, -2 }, { 419, 10, -2 }, { 53, 10, -1 }, { -39, 10, -2 }, { -599, 10, -2 }, { -739, 10, -2 }, { -112, 10, -2 }, { 199, 10, -2 }, { 13, 10, -2 }, { -61, 10, -2 }, { -203, 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 { 1326842, 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 { 3512, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 33, 91, 46, 32, 76, 43, 23, 11, 38, 40, 13, 28, 35, 22, 77, 27, 78, 49, 88, 67, 52, 36, 86, 42, 37, 47, 29, 69, 74, 39, 101, 68, 70, 102, 14, 48, 92, 34, 5, 12, 65, 66, 54, 3, 57, 51, 64, 63, 26, 95, 44, 96, 21, 71, 84, 18, 82, 73, 89, 79, 25, 30, 80, 9, 81, 75, 97, 50, 55, 85, 31, 20, 99, 16, 56, 58, 24, 72, 45, 62, 6, 53, 7, 60, 61, 41, 93, 10, 4, 83, 87, 59, 19, 94, 17, 100, 15, 8, 2, 98 } } } } }, 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 { "36", "1 -0.08", "10 0.18", "13 0.66", "14 0.2", "17 0.04", "18 0.23", "19 0.34", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.57", "23 0.44", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.08", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.56", "4 -0.57", "47 0.15", "48 0.15", "5 -0.36", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.36", "7 -0.57", "8 -0.73", "9 0.06" } }, { 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 { 116, 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 { "13", "1 15 hydrophobe", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "4 9 10 11 12 hydrophobe", "5 1 7 14 17 18 rings", "5 5 6 28 29 32 rings", "6 17 18 20 21 24 25 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 4 } } }