PC-Compounds ::= { { id { id cid 5473050 }, 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 }, element { o, o, o, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18 }, aid2 { 9, 18, 11, 28, 17, 32, 6, 7, 8, 10, 13, 14, 9, 19, 10, 20, 11, 21, 12, 22, 12, 23, 15, 24, 16, 25, 17, 26, 17, 27, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 4, lbottom 20, right 10, rtop 22, rbottom 5, parity opposite, type planar } }, 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 }, conformers { { x { { -4696, 10, -3 }, { -36754, 10, -4 }, { 6413, 10, -3 }, { -14981, 10, -4 }, { 23607, 10, -4 }, { -24183, 10, -4 }, { -602, 10, -4 }, { -19017, 10, -4 }, { -37795, 10, -4 }, { 9409, 10, -4 }, { -32628, 10, -4 }, { -42018, 10, -4 }, { 28051, 10, -4 }, { 32782, 10, -4 }, { 41669, 10, -4 }, { 464, 10, -2 }, { 50843, 10, -4 }, { -41953, 10, -4 }, { -20382, 10, -4 }, { 1592, 10, -4 }, { -12031, 10, -4 }, { 7175, 10, -4 }, { -52643, 10, -4 }, { 21321, 10, -4 }, { 29511, 10, -4 }, { 45013, 10, -4 }, { 535, 10, -2 }, { -46469, 10, -4 }, { -50608, 10, -4 }, { -36656, 10, -4 }, { -35859, 10, -4 }, { 65403, 10, -4 } }, y { { -16769, 10, -4 }, { 29596, 10, -4 }, { -5982, 10, -4 }, { 432, 10, -4 }, { 2886, 10, -4 }, { -9828, 10, -4 }, { -2773, 10, -4 }, { 13639, 10, -4 }, { -6799, 10, -4 }, { 5997, 10, -4 }, { 16668, 10, -4 }, { 6449, 10, -4 }, { -8269, 10, -4 }, { 11065, 10, -4 }, { -11246, 10, -4 }, { 8088, 10, -4 }, { -3067, 10, -4 }, { -30086, 10, -4 }, { -19956, 10, -4 }, { -13154, 10, -4 }, { 21843, 10, -4 }, { 16241, 10, -4 }, { 8739, 10, -4 }, { -14799, 10, -4 }, { 19796, 10, -4 }, { -19939, 10, -4 }, { 14492, 10, -4 }, { 2985, 10, -3 }, { -36715, 10, -4 }, { -3314, 10, -3 }, { -31389, 10, -4 }, { -14021, 10, -4 } }, z { { -2199, 10, -4 }, { 2745, 10, -4 }, { 733, 10, -4 }, { 892, 10, -4 }, { -748, 10, -4 }, { -513, 10, -4 }, { 1231, 10, -4 }, { 1996, 10, -4 }, { -826, 10, -4 }, { -1268, 10, -4 }, { 1684, 10, -4 }, { 274, 10, -4 }, { 6348, 10, -4 }, { -7344, 10, -4 }, { 685, 10, -3 }, { -6844, 10, -4 }, { 254, 10, -4 }, { -3266, 10, -4 }, { -1347, 10, -4 }, { 3576, 10, -4 }, { 3332, 10, -4 }, { -4118, 10, -4 }, { 22, 10, -4 }, { 11825, 10, -4 }, { -1294, 10, -3 }, { 1245, 10, -3 }, { -12007, 10, -4 }, { 2336, 10, -4 }, { -4288, 10, -4 }, { 5822, 10, -4 }, { -12274, 10, -4 }, { 6058, 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 "0053831A00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 62044, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10595046 47 18335703875257002796", "10616163 171 18411419518389562431", "10680689 15 18410862061783052865", "10912923 1 18113898252124443272", "11045515 52 17967808397116195757", "11046707 91 18271243919446750987", "11056379 131 18341620321472015247", "11315181 36 18334857225359861508", "11545043 162 17988921167620579394", "12107183 9 17758953723456188050", "12236239 1 18187085057014245204", "13167823 11 18408322189891494854", "13288520 33 18412826906437059807", "13583140 156 17632566137395927654", "13675066 3 17918269844654321542", "14508225 48 18339628058496221301", "14528608 73 18187935014606150684", "15042514 8 18339364175668663731", "15196674 1 18409449193805451108", "15250474 111 18334282154814267162", "17834072 33 18334015016717016572", "17844677 252 18341337759805430944", "17857418 61 18261104184376176346", "18681886 176 18412261766572355736", "18927931 339 18412552032883352511", "19489759 90 18343580720228021025", "200 152 18261392277628276315", "20281475 54 18261666004753055882", "20300324 65 18409168839751654393", "20645477 56 18341897329967847393", "20645477 70 17967810527467407930", "21033648 29 16558454306305779034", "21054139 6 18260543459537951090", "21065198 48 18334574625175345042", "21065201 7 18343580711891209674", "21267235 1 18335991929617358138", "21426921 1 18412262831371057401", "21709351 56 18113615681836068420", "22646028 1 18334856130058584182", "2297311 6 18130798870665888373", "2306618 200 18130795538451872641", "23081809 10 17894916218228849004", "23402539 116 18409163316122986125", "23402655 69 18261394412722940012", "23557571 272 18060144214963537557", "23559900 14 18340758355853475777", "300161 21 18259979349578927544", "34797466 226 17703520999287924788", "3545911 37 18341614767662556880", "4214541 1 18409729543057547109", "474 4 17314519321393199620", "5104073 3 18413389856042400280", "542803 24 18341614802491748164", "559249 180 18337105666461772034", "573450 72 18336540542975064464", "6327066 14 17972593282905824301", "633830 44 16950570939001579080", "67856867 119 18335420235612052476", "7062679 117 18409168835187889030", "7495541 125 17845935242453169872", "77779 3 18409450271725950976", "9709674 26 18408612452266187978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 1323, 10, -2 }, { 226, 10, -2 }, { 73, 10, -2 }, { 995, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { 31, 10, -1 }, { 51, 10, -2 }, { -415, 10, -2 }, { 4, 10, -2 }, { 33, 10, -2 }, { 1, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 757978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1959, 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 "2010.05.05" }, value ivec { 6, 1, 2, 5, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 -0.18", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.28", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "3 -0.53", "32 0.45", "4 0.03", "5 0.03", "6 -0.15", "7 -0.18", "8 -0.15", "9 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 { 3, 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 { "5", "1 1 acceptor", "1 2 donor", "1 3 donor", "6 4 6 8 9 11 12 rings", "6 5 13 14 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } } }