PC-Compounds ::= { { id { id cid 1229 }, 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 }, element { i, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 13, 8, 14, 11, 15, 6, 23, 24, 6, 7, 16, 17, 9, 18, 8, 10, 12, 19, 20, 21, 11, 22, 13, 13, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 9, below 18, parity any, 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 }, conformers { { x { { 39156, 10, -4 }, { -13442, 10, -4 }, { 28575, 10, -4 }, { -39865, 10, -4 }, { -18567, 10, -4 }, { -27, 10, -1 }, { -4899, 10, -4 }, { -3078, 10, -4 }, { -29733, 10, -4 }, { 5668, 10, -4 }, { 18364, 10, -4 }, { 9617, 10, -4 }, { 20339, 10, -4 }, { -10534, 10, -4 }, { 25398, 10, -4 }, { -1735, 10, -3 }, { -23948, 10, -4 }, { -21762, 10, -4 }, { -20566, 10, -4 }, { -34547, 10, -4 }, { -36413, 10, -4 }, { 3419, 10, -4 }, { -38274, 10, -4 }, { -45231, 10, -4 }, { 11664, 10, -4 }, { -352, 10, -3 }, { -19911, 10, -4 }, { -7199, 10, -4 }, { 18363, 10, -4 }, { 22025, 10, -4 }, { 34682, 10, -4 } }, y { { -1488, 10, -3 }, { -19764, 10, -4 }, { 15582, 10, -4 }, { 17223, 10, -4 }, { 808, 10, -3 }, { 11663, 10, -4 }, { 2622, 10, -4 }, { -11014, 10, -4 }, { -436, 10, -4 }, { 11504, 10, -4 }, { 6629, 10, -4 }, { -15889, 10, -4 }, { -7067, 10, -4 }, { -33586, 10, -4 }, { 29333, 10, -4 }, { 1699, 10, -3 }, { 904, 10, -4 }, { 19263, 10, -4 }, { -4214, 10, -4 }, { -8573, 10, -4 }, { 2302, 10, -4 }, { 22007, 10, -4 }, { 25615, 10, -4 }, { 20164, 10, -4 }, { -2644, 10, -3 }, { -37356, 10, -4 }, { -39066, 10, -4 }, { -35601, 10, -4 }, { 33029, 10, -4 }, { 31271, 10, -4 }, { 34985, 10, -4 } }, z { { 618, 10, -3 }, { -4207, 10, -4 }, { 1, 10, -1 }, { 61, 10, -4 }, { -8016, 10, -4 }, { 4357, 10, -4 }, { -4643, 10, -4 }, { -2921, 10, -4 }, { 13294, 10, -4 }, { -3334, 10, -4 }, { -23, 10, -3 }, { 184, 10, -4 }, { 1531, 10, -4 }, { -2242, 10, -4 }, { -1015, 10, -4 }, { -14337, 10, -4 }, { -14362, 10, -4 }, { 10283, 10, -4 }, { 17914, 10, -4 }, { 7764, 10, -4 }, { 21551, 10, -4 }, { -4796, 10, -4 }, { -5501, 10, -4 }, { 8212, 10, -4 }, { 1648, 10, -4 }, { -9764, 10, -4 }, { -3641, 10, -4 }, { 7995, 10, -4 }, { 6527, 10, -4 }, { -11255, 10, -4 }, { 339, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000004CD00000024" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 497345, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10967382 1 18266735771311929038", "11471102 22 18263377892733382809", "12202030 40 14852146413427485514", "12251169 10 18410289203387636834", "12507560 14 18195238928156499282", "13140716 1 18409721885610796106", "13172582 1 18338792304345131330", "13380535 21 18338242681875605236", "13922767 16 18338795585510410305", "14022347 108 18120663431433365842", "14178342 30 18194384822618249064", "14617773 55 18128522950400576799", "14790565 3 18194973946308496476", "15309172 13 18339643322018459635", "15375462 189 17896310334300894978", "15442244 35 18410851079631031874", "16945 1 18338509742878844950", "18175812 5 18040723524033928301", "193761 8 18265890431590673318", "20510252 161 17548697834429498960", "20511035 2 18042425623514859454", "20671657 1 18409172134092135052", "21029758 27 18188777111574142260", "21501502 16 18338793541490930406", "21524375 3 18131064896977518709", "22094290 62 18411981347461540320", "2334 1 18265607878603467190", "23402539 116 18055897819763859598", "23419403 2 14507003966876352414", "23558518 356 18190457353993326138", "2748010 2 18334574603368355413", "350125 39 18338800125332942738", "57003041 12 17908146829870591264", "57426455 70 18193274096704119554", "589210 1 18266173010337042742", "68250623 7 18338233894388595118", "74978 22 18411696608404506878", "7832392 63 18411415137938995748", "81228 2 17974003148168022059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30391, 10, -2 }, { 6, 10, 0 }, { 319, 10, -2 }, { 88, 10, -2 }, { 33, 10, -2 }, { 55, 10, -2 }, { 17, 10, -2 }, { -132, 10, -2 }, { 173, 10, -2 }, { -95, 10, -2 }, { -37, 10, -2 }, { 33, 10, -2 }, { 8, 10, -2 }, { -36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 597989, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1875, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 36, 32, 25, 9, 17, 18, 37, 34, 31, 15, 12, 30, 24, 16, 5, 8, 26, 35, 3, 28, 10, 23, 2, 20, 29, 6, 19, 22, 13, 33, 21, 4, 14, 27, 1, 11, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.08", "10 -0.15", "11 0.08", "12 -0.15", "13 0.08", "14 0.28", "15 0.28", "2 -0.36", "22 0.15", "23 0.36", "24 0.36", "25 0.15", "3 -0.36", "4 -0.99", "5 0.14", "6 0.27", "7 -0.14", "8 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }