PC-Compounds ::= { { id { id cid 16103482 }, 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 }, element { s, s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 14, 15, 15, 16 }, aid2 { 12, 13, 11, 16, 17, 33, 17, 6, 7, 18, 19, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 12, 14, 26, 27, 13, 17, 15, 28, 29, 30, 16, 31, 32 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -30726, 10, -4 }, { -14391, 10, -4 }, { -19479, 10, -4 }, { 396, 10, -4 }, { 15762, 10, -4 }, { 29637, 10, -4 }, { 4948, 10, -4 }, { 40495, 10, -4 }, { -8805, 10, -4 }, { 54392, 10, -4 }, { -16478, 10, -4 }, { -15149, 10, -4 }, { -28638, 10, -4 }, { 65239, 10, -4 }, { -36615, 10, -4 }, { -29966, 10, -4 }, { -10621, 10, -4 }, { 15626, 10, -4 }, { 13664, 10, -4 }, { 2986, 10, -3 }, { 3169, 10, -3 }, { 7041, 10, -4 }, { 5336, 10, -4 }, { 38563, 10, -4 }, { 40128, 10, -4 }, { 549, 10, -2 }, { 56299, 10, -4 }, { 75092, 10, -4 }, { 65212, 10, -4 }, { 63805, 10, -4 }, { -46536, 10, -4 }, { -33586, 10, -4 }, { -15842, 10, -4 } }, y { { 9466, 10, -4 }, { -27469, 10, -4 }, { 3535, 10, -3 }, { 29874, 10, -4 }, { -1453, 10, -4 }, { -2682, 10, -4 }, { 42, 10, -3 }, { -4215, 10, -4 }, { 1285, 10, -4 }, { -5107, 10, -4 }, { -10391, 10, -4 }, { 12533, 10, -4 }, { -7611, 10, -4 }, { -629, 10, -3 }, { -19268, 10, -4 }, { -30535, 10, -4 }, { 26091, 10, -4 }, { 7038, 10, -4 }, { -10425, 10, -4 }, { -11323, 10, -4 }, { 6223, 10, -4 }, { 9341, 10, -4 }, { -7933, 10, -4 }, { -13216, 10, -4 }, { 4339, 10, -4 }, { -13785, 10, -4 }, { 38, 10, -2 }, { -6928, 10, -4 }, { 2414, 10, -4 }, { -15268, 10, -4 }, { -19356, 10, -4 }, { -40714, 10, -4 }, { 44448, 10, -4 } }, z { { 6342, 10, -4 }, { -5212, 10, -4 }, { 453, 10, -3 }, { -4797, 10, -4 }, { 344, 10, -4 }, { -5983, 10, -4 }, { -10319, 10, -4 }, { 4681, 10, -4 }, { -4212, 10, -4 }, { -162, 10, -3 }, { -2257, 10, -4 }, { -97, 10, -4 }, { 3385, 10, -4 }, { 8967, 10, -4 }, { 5472, 10, -4 }, { 1223, 10, -4 }, { -447, 10, -4 }, { 7294, 10, -4 }, { 6301, 10, -4 }, { -12733, 10, -4 }, { -12049, 10, -4 }, { -16325, 10, -4 }, { -17429, 10, -4 }, { 10641, 10, -4 }, { 11538, 10, -4 }, { -8298, 10, -4 }, { -7721, 10, -4 }, { 4244, 10, -4 }, { 15604, 10, -4 }, { 15063, 10, -4 }, { 9793, 10, -4 }, { 1587, 10, -4 }, { 4037, 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 "00F5B83A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 150468, 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 { 35715, 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 { "10319926 262 18269822148476608314", "10411042 1 18267022954453546551", "10912923 1 17894912907009543402", "11046707 91 18261108612424271830", "11056379 131 18410866434413298630", "11265709 11 18337675329485967695", "11315181 36 18186517705563312230", "11357001 24 18410855455870299759", "11578080 2 17750778029833672973", "12107183 9 17758671145390579970", "12553582 1 18267602370921100119", "13140716 1 18340497767450217201", "13167823 11 18261670390553352010", "14178342 30 18335986355382966806", "14420673 8 17978230453404588710", "14844126 61 18408602573698859459", "15042514 8 18410018736475643043", "15099037 37 18341895195089247246", "15230672 131 17688039618098349662", "16945 1 18267609952139367709", "17780758 139 18335127675604000946", "17844677 252 18412549800085472480", "18927931 339 18411984663398099102", "200 152 16370440060261528078", "20510252 161 18127977408002308193", "20600515 1 18271542939222778949", "21339142 51 18408598167462943869", "21650355 55 18411420635122575309", "2297311 6 18341063973120704854", "23366157 5 17685224158969821501", "23402539 116 18272364291672791767", "23419403 2 17630867491348452881", "23557571 272 18130241354479320588", "23559900 14 18337943601669926488", "4409770 3 18261664866724210613", "5104073 3 18341321199181502690", "633830 44 13686296916248463276", "7364860 26 17692259951129194863", "77188 2 18194682798695825797", "81228 2 18269576982477807421", "90316 7 18410301310810857721" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34581, 10, -2 }, { 978, 10, -2 }, { 353, 10, -2 }, { 87, 10, -2 }, { 2293, 10, -2 }, { 184, 10, -2 }, { -1, 10, -2 }, { -509, 10, -2 }, { 315, 10, -2 }, { -465, 10, -2 }, { 1, 10, -2 }, { 23, 10, -2 }, { -6, 10, -2 }, { -32, 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 { 694926, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 6, 38, 5, 34, 12, 31, 36, 37, 32, 15, 4, 16, 3, 33, 22, 1, 28, 11, 30, 25, 35, 23, 21, 18, 29, 19, 27, 7, 26, 24, 9, 8, 20, 14, 17, 10, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.11", "11 0.08", "12 -0.05", "13 0.08", "15 -0.16", "16 -0.11", "17 0.81", "2 -0.11", "3 -0.65", "31 0.15", "32 0.15", "33 0.5", "4 -0.57", "7 0.18", "9 -0.19" } }, { 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 { 6, 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 { "7", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 17 anion", "5 1 9 11 12 13 rings", "5 2 11 13 15 16 rings", "5 5 6 7 8 10 hydrophobe" } } }, count { heavy-atom 17, 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 1 } } }