PC-Compounds ::= { { id { id cid 69534748 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 12, 12 }, aid2 { 8, 9, 11, 20, 10, 11, 12, 21, 7, 8, 17, 9, 11, 13, 10, 14, 15, 16, 12, 18, 19 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 9, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 10, below 14, 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 }, conformers { { x { { -3714, 10, -4 }, { 38902, 10, -4 }, { -18792, 10, -4 }, { 26729, 10, -4 }, { -43588, 10, -4 }, { 3779, 10, -4 }, { 15763, 10, -4 }, { -754, 10, -3 }, { 13652, 10, -4 }, { -19651, 10, -4 }, { 27398, 10, -4 }, { -32937, 10, -4 }, { 17394, 10, -4 }, { -9193, 10, -4 }, { 15251, 10, -4 }, { 20154, 10, -4 }, { 323, 10, -3 }, { -33055, 10, -4 }, { -34268, 10, -4 }, { 4667, 10, -3 }, { -51817, 10, -4 } }, y { { -19143, 10, -4 }, { -1964, 10, -4 }, { 10617, 10, -4 }, { 17119, 10, -4 }, { 4823, 10, -4 }, { 5083, 10, -4 }, { -3462, 10, -4 }, { -4147, 10, -4 }, { -14536, 10, -4 }, { 2314, 10, -4 }, { 5205, 10, -4 }, { -191, 10, -3 }, { -7432, 10, -4 }, { -6535, 10, -4 }, { -111, 10, -2 }, { -23132, 10, -4 }, { 9728, 10, -4 }, { 595, 10, -4 }, { -12675, 10, -4 }, { 3555, 10, -4 }, { 186, 10, -3 } }, z { { -3748, 10, -4 }, { 851, 10, -4 }, { -9228, 10, -4 }, { -1839, 10, -4 }, { -66, 10, -3 }, { 4329, 10, -4 }, { 4346, 10, -4 }, { 5545, 10, -4 }, { -5905, 10, -4 }, { -193, 10, -4 }, { 793, 10, -4 }, { 5709, 10, -4 }, { 14451, 10, -4 }, { 16101, 10, -4 }, { -16181, 10, -4 }, { -4034, 10, -4 }, { -4753, 10, -4 }, { 16354, 10, -4 }, { 4339, 10, -4 }, { -1478, 10, -4 }, { 3589, 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 "0425041C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 157174, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45734, 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 { "10219947 1 18409452483322807153", "11031198 65 17917716798552671391", "11062470 55 8718828686741126227", "11471102 20 18342738481425595671", "12932764 1 17749095717044962146", "13380535 76 18342740727694043694", "14325111 11 18411982485522242371", "14415576 193 18410860944928356725", "15219456 202 18263643966094539311", "15775835 57 18337394958331572524", "16945 1 18335972121460245522", "170605 34 18408041809894003083", "18175812 5 18186806902279369327", "18186145 218 18201166455281464695", "20201158 50 18410858737341364995", "20606313 2 18411982451131011284", "20645477 56 18339640161328848120", "20645477 70 18199748038543831143", "21028194 46 18408323293618734800", "22485316 2 9295288322384824681", "23235685 24 18273492377264099227", "23402539 116 18341602720263298645", "23402655 69 18130499731195635989", "23557571 272 17386005036303429733", "2748010 2 17980758234387493862", "528886 8 18273492377269478002", "81228 2 17764850786362934874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22235, 10, -2 }, { 609, 10, -2 }, { 153, 10, -2 }, { 78, 10, -2 }, { 194, 10, -2 }, { 47, 10, -2 }, { -3, 10, -2 }, { -2, 10, 0 }, { 15, 10, -2 }, { -53, 10, -2 }, { -32, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { 17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 434302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1348, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 64, 38, 91, 62, 48, 69, 12, 87, 43, 77, 80, 21, 102, 26, 101, 93, 28, 73, 6, 52, 4, 36, 92, 66, 65, 72, 53, 17, 90, 70, 100, 7, 25, 44, 3, 27, 19, 37, 61, 23, 82, 31, 63, 42, 5, 97, 58, 94, 33, 59, 14, 40, 68, 50, 20, 89, 76, 88, 8, 95, 86, 67, 41, 15, 78, 13, 99, 2, 85, 24, 22, 16, 75, 18, 35, 84, 30, 98, 83, 9, 96, 56, 11, 74, 55, 10, 49, 34, 29, 54, 39, 79, 32, 71, 45, 57, 81, 60, 51, 46, 47 } } } } }, 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 -0.46", "10 0.45", "11 0.66", "12 0.34", "17 0.36", "2 -0.65", "20 0.5", "21 0.4", "3 -0.57", "4 -0.57", "5 -0.68", "6 -0.9", "7 0.33", "8 0.56", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "3 2 4 11 anion", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }