PC-Compounds ::= { { id { id cid 61655146 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 16, 8, 11, 7, 16, 17, 7, 8, 9, 10, 12, 11, 18, 13, 19, 14, 14, 20, 15, 21, 22, 16, 17 }, order { single, single, single, double, single, triple, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 29875, 10, -4 }, { -11205, 10, -4 }, { -42682, 10, -4 }, { 8345, 10, -4 }, { 54364, 10, -4 }, { -13027, 10, -4 }, { 1338, 10, -4 }, { -18819, 10, -4 }, { -21089, 10, -4 }, { 7122, 10, -4 }, { -34941, 10, -4 }, { -32671, 10, -4 }, { 20989, 10, -4 }, { -40731, 10, -4 }, { 2854, 10, -3 }, { 21798, 10, -4 }, { 42794, 10, -4 }, { -1678, 10, -3 }, { 12, 10, -2 }, { -37178, 10, -4 }, { 25751, 10, -4 }, { -51516, 10, -4 } }, y { { 1758, 10, -3 }, { 21785, 10, -4 }, { -18811, 10, -4 }, { 7093, 10, -4 }, { -6035, 10, -4 }, { -154, 10, -4 }, { -1845, 10, -4 }, { 11761, 10, -4 }, { -10483, 10, -4 }, { -11984, 10, -4 }, { -8899, 10, -4 }, { 13347, 10, -4 }, { -13017, 10, -4 }, { 3017, 10, -4 }, { -4006, 10, -4 }, { 5777, 10, -4 }, { -5127, 10, -4 }, { -19831, 10, -4 }, { -18969, 10, -4 }, { 22624, 10, -4 }, { -20887, 10, -4 }, { 4249, 10, -4 } }, z { { 15408, 10, -4 }, { -9938, 10, -4 }, { 8862, 10, -4 }, { 5977, 10, -4 }, { -134, 10, -3 }, { -944, 10, -4 }, { -1356, 10, -4 }, { -5309, 10, -4 }, { 3839, 10, -4 }, { -8822, 10, -4 }, { 4256, 10, -4 }, { -4892, 10, -4 }, { -8757, 10, -4 }, { -11, 10, -3 }, { -1333, 10, -4 }, { 5796, 10, -4 }, { -1337, 10, -4 }, { 7345, 10, -4 }, { -14646, 10, -4 }, { -8291, 10, -4 }, { -14553, 10, -4 }, { 219, 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 "03ACC86A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 396938, 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 { 20298, 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 { "10366900 7 18411130316681699063", "10608611 8 18342170042704774457", "11132069 177 18334287695653796737", "11471102 20 17917988374067530168", "11615757 297 17489869344957844331", "12236239 1 16225768497547385311", "12403259 415 18342171180807778528", "12500047 106 18261387806783696479", "12507557 5 18060698394614469506", "12507560 40 18341608260850472096", "13214271 11 18411135818903960375", "13296908 3 18335139812769856259", "13583140 156 17825916365563796104", "15219456 202 18343015614243234649", "15309172 13 17561365080096121055", "15653759 3 18334855008935008920", "17804303 29 18411140242271927396", "17844478 74 18413109454870757797", "18175812 5 18413386548964931021", "18186145 218 17203045283228441584", "18785283 64 18199742725817096120", "19049666 15 18196652887013836223", "200 152 17418366974638524903", "20279233 1 18341054038550112639", "20645477 56 18262799558734991461", "20645477 70 17775278335638985628", "22854114 59 18059572528830014195", "2297311 6 18335713714810787366", "23175994 123 17775007864511197720", "23402539 116 17967812738721203822", "23532345 42 18187922936493501705", "23557571 272 18334014960803619533", "23559900 14 18262235496036815990", "2748010 2 18412256238158479869", "474 4 15409457053457088874", "5104073 3 18411698789936677208", "6049 1 18412821382792924408", "7495541 125 18410857685564818992", "77492 1 15267339621973547869" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32721, 10, -2 }, { 881, 10, -2 }, { 177, 10, -2 }, { 101, 10, -2 }, { 275, 10, -2 }, { 44, 10, -2 }, { 8, 10, -2 }, { -137, 10, -2 }, { 112, 10, -2 }, { -17, 10, -2 }, { 8, 10, -2 }, { -7, 10, -2 }, { 2, 10, -1 }, { 169, 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 { 708259, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1803, 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, 4, 5, 2, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "10 -0.15", "11 0.19", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.07", "16 0.49", "17 0.48", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "22 0.15", "3 -0.19", "4 -0.62", "5 -0.56", "7 0.31", "8 0.19", "9 -0.15" } }, { 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 { 1, 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 { "4", "1 4 acceptor", "1 5 acceptor", "6 4 7 10 13 15 16 rings", "6 6 8 9 11 12 14 rings" } } }, 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 } } }