PC-Compounds ::= { { id { id cid 13080821 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 7, 35, 15, 37, 17, 38, 5, 6, 19, 8, 9, 10, 7, 11, 18, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 13, 14, 15, 33, 16, 34, 17, 17, 36 }, order { single, single, single, single, single, 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, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 18, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 12, below 20, 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, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 1871, 10, -4 }, { -29772, 10, -4 }, { -44038, 10, -4 }, { 18072, 10, -4 }, { 29079, 10, -4 }, { 16245, 10, -4 }, { 4111, 10, -4 }, { 26265, 10, -4 }, { 42103, 10, -4 }, { 30044, 10, -4 }, { 29244, 10, -4 }, { -8801, 10, -4 }, { -13345, 10, -4 }, { -15769, 10, -4 }, { -25242, 10, -4 }, { -27664, 10, -4 }, { -32402, 10, -4 }, { 13857, 10, -4 }, { 9479, 10, -4 }, { 6249, 10, -4 }, { 25424, 10, -4 }, { 34292, 10, -4 }, { 16928, 10, -4 }, { 47939, 10, -4 }, { 40465, 10, -4 }, { 48936, 10, -4 }, { 20629, 10, -4 }, { 37287, 10, -4 }, { 33611, 10, -4 }, { 37641, 10, -4 }, { 32727, 10, -4 }, { 27203, 10, -4 }, { -7938, 10, -4 }, { -12182, 10, -4 }, { 81, 10, -2 }, { -33195, 10, -4 }, { -3578, 10, -3 }, { -47818, 10, -4 } }, y { { 27734, 10, -4 }, { -11045, 10, -4 }, { -12494, 10, -4 }, { -2871, 10, -4 }, { -11348, 10, -4 }, { 8503, 10, -4 }, { 16835, 10, -4 }, { -25803, 10, -4 }, { -6432, 10, -4 }, { -10427, 10, -4 }, { 16568, 10, -4 }, { 896, 10, -3 }, { 2545, 10, -4 }, { 8348, 10, -4 }, { -4717, 10, -4 }, { 1088, 10, -4 }, { -5443, 10, -4 }, { 5853, 10, -4 }, { -8346, 10, -4 }, { 21192, 10, -4 }, { -26671, 10, -4 }, { -3253, 10, -3 }, { -29533, 10, -4 }, { 678, 10, -4 }, { -2275, 10, -4 }, { -14912, 10, -4 }, { -13496, 10, -4 }, { -1803, 10, -3 }, { -1462, 10, -4 }, { 13312, 10, -4 }, { 18651, 10, -4 }, { 26496, 10, -4 }, { 313, 10, -3 }, { 13385, 10, -4 }, { 34825, 10, -4 }, { 558, 10, -4 }, { -18241, 10, -4 }, { -13431, 10, -4 } }, z { { 7043, 10, -4 }, { 19433, 10, -4 }, { -4372, 10, -4 }, { -6088, 10, -4 }, { -1388, 10, -4 }, { 2766, 10, -4 }, { -1944, 10, -4 }, { -5623, 10, -4 }, { -7793, 10, -4 }, { 13886, 10, -4 }, { 2837, 10, -4 }, { -2563, 10, -4 }, { 8825, 10, -4 }, { -14503, 10, -4 }, { 8254, 10, -4 }, { -15075, 10, -4 }, { -3696, 10, -4 }, { 13115, 10, -4 }, { -6349, 10, -4 }, { -11797, 10, -4 }, { -16521, 10, -4 }, { -2388, 10, -4 }, { -1248, 10, -4 }, { -1939, 10, -4 }, { -17812, 10, -4 }, { -9234, 10, -4 }, { 18654, 10, -4 }, { 17187, 10, -4 }, { 18868, 10, -4 }, { 8884, 10, -4 }, { -7359, 10, -4 }, { 7052, 10, -4 }, { 18226, 10, -4 }, { -23429, 10, -4 }, { 4728, 10, -4 }, { -24413, 10, -4 }, { 16912, 10, -4 }, { 4521, 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 "00C798F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 607419, 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 { 40601, 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 { "10618630 7 18341052908920823310", "11127187 94 17313109639869205579", "11137873 295 18409728426735146495", "11543360 7 16443356381343959926", "11582403 64 16027237486791963869", "12173636 292 11819278832548792529", "12202030 40 18041000691089771945", "12251169 10 14548734006204415758", "12363563 72 18338793421020927502", "12506688 2 18410015454772235426", "12553582 1 18342181029341751030", "12596599 1 17846225474420336887", "12707595 3 18408319986588849514", "13296908 3 18410287004116558788", "14957384 54 15267064675073126571", "15635459 17 18335138695846692498", "16945 1 18267591397168810673", "19766037 51 18262533523548213126", "19862831 5 14129060304902378262", "200 152 18342734109175242774", "20201158 50 18333448733573808298", "20279233 1 17894624893942796857", "20281475 54 18339927004729491374", "20361792 2 18273491264909969052", "204376 136 17981877859558763352", "20645477 70 18337946887156111471", "20671657 53 18114457864793388292", "20871999 31 17095523985244943821", "21731516 1 18200599081754295700", "22445834 79 17845937441281343669", "2255824 54 18055350494500885008", "22721475 48 18260269633274911023", "22802520 49 17749387074704653533", "23526113 38 18115014299033768353", "23557571 272 16806453680814919901", "23559900 14 17604138260492332424", "3082319 5 15430036530699428130", "33382 64 17983004846482767743", "4921388 177 16153720803430264971", "58051976 378 17749391515896016684", "7097593 13 14620511165048749830", "77492 1 17203331164556910661", "81228 2 18051401873541837952", "83771 10 18412268324148860996", "90316 7 16558759996508681617", "9709674 26 18114456850969966933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32726, 10, -2 }, { 724, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 }, { 32, 10, -2 }, { 38, 10, -2 }, { -2, 10, -1 }, { -387, 10, -2 }, { 59, 10, -2 }, { -13, 10, -1 }, { -17, 10, -2 }, { 72, 10, -2 }, { -25, 10, -2 }, { 65, 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 { 671063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1915, 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 { 1, 7, 21, 9, 6, 12, 18, 3, 22, 13, 15, 11, 20, 4, 14, 8, 5, 16, 10, 2, 19, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "19 0.36", "2 -0.53", "3 -0.53", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.45", "38 0.45", "4 -0.9", "5 0.27", "6 0.27", "7 0.42" } }, { 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "4 5 8 9 10 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 10 } } }