PC-Compounds ::= { { id { id cid 5204 }, 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, 39, 40, 41, 42, 43, 44 }, element { o, o, o, o, o, o, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 25, 25, 26, 26 }, aid2 { 9, 11, 10, 12, 19, 25, 20, 26, 23, 25, 24, 26, 8, 9, 12, 27, 10, 11, 28, 13, 29, 14, 30, 31, 32, 33, 34, 15, 17, 16, 18, 19, 35, 20, 36, 21, 37, 22, 38, 23, 24, 23, 39, 24, 40, 41, 42, 43, 44 }, 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, double, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 11, below 28, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 13, below 29, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 14, below 30, 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, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -11967, 10, -4 }, { 11963, 10, -4 }, { -58224, 10, -4 }, { 58223, 10, -4 }, { -69461, 10, -4 }, { 69461, 10, -4 }, { -5762, 10, -4 }, { 5764, 10, -4 }, { -1494, 10, -3 }, { 1494, 10, -3 }, { -804, 10, -4 }, { 805, 10, -4 }, { -29596, 10, -4 }, { 29595, 10, -4 }, { -36546, 10, -4 }, { 36547, 10, -4 }, { -36182, 10, -4 }, { 36183, 10, -4 }, { -49921, 10, -4 }, { 4992, 10, -3 }, { -49733, 10, -4 }, { 49734, 10, -4 }, { -56337, 10, -4 }, { 56337, 10, -4 }, { -70589, 10, -4 }, { 70588, 10, -4 }, { -1084, 10, -3 }, { 10845, 10, -4 }, { -12641, 10, -4 }, { 12642, 10, -4 }, { -4755, 10, -4 }, { 5872, 10, -4 }, { 476, 10, -3 }, { -5872, 10, -4 }, { -31721, 10, -4 }, { 31721, 10, -4 }, { -3075, 10, -3 }, { 30751, 10, -4 }, { -54823, 10, -4 }, { 54824, 10, -4 }, { -7817, 10, -3 }, { -7388, 10, -3 }, { 7817, 10, -3 }, { 73878, 10, -4 } }, y { { 14912, 10, -4 }, { -14912, 10, -4 }, { 13407, 10, -4 }, { -13408, 10, -4 }, { -5958, 10, -4 }, { 5958, 10, -4 }, { -4836, 10, -4 }, { 4838, 10, -4 }, { 841, 10, -4 }, { -842, 10, -4 }, { 17991, 10, -4 }, { -1799, 10, -3 }, { -1301, 10, -4 }, { 1301, 10, -4 }, { 7945, 10, -4 }, { -7946, 10, -4 }, { -12604, 10, -4 }, { 12604, 10, -4 }, { 556, 10, -3 }, { -556, 10, -3 }, { -14783, 10, -4 }, { 14783, 10, -4 }, { -5499, 10, -4 }, { 5499, 10, -4 }, { 6052, 10, -4 }, { -6052, 10, -4 }, { -5301, 10, -4 }, { 5305, 10, -4 }, { -3443, 10, -4 }, { 3443, 10, -4 }, { 22913, 10, -4 }, { 24978, 10, -4 }, { -22909, 10, -4 }, { -24978, 10, -4 }, { 16696, 10, -4 }, { -16696, 10, -4 }, { -19785, 10, -4 }, { 19786, 10, -4 }, { -23485, 10, -4 }, { 23485, 10, -4 }, { 1254, 10, -3 }, { 3316, 10, -4 }, { -1254, 10, -3 }, { -3318, 10, -4 } }, z { { -8971, 10, -4 }, { -8974, 10, -4 }, { 12744, 10, -4 }, { 12744, 10, -4 }, { 383, 10, -3 }, { 3832, 10, -4 }, { 3048, 10, -4 }, { 3045, 10, -4 }, { -7863, 10, -4 }, { -7866, 10, -4 }, { -506, 10, -4 }, { -504, 10, -4 }, { -4921, 10, -4 }, { -4923, 10, -4 }, { 2937, 10, -4 }, { 2935, 10, -4 }, { -10115, 10, -4 }, { -10116, 10, -4 }, { 535, 10, -3 }, { 535, 10, -3 }, { -7521, 10, -4 }, { -7521, 10, -4 }, { 26, 10, -3 }, { 261, 10, -4 }, { 11733, 10, -4 }, { 11734, 10, -4 }, { 12748, 10, -4 }, { 12744, 10, -4 }, { -17703, 10, -4 }, { -17706, 10, -4 }, { 8447, 10, -4 }, { -5626, 10, -4 }, { 8449, 10, -4 }, { -5617, 10, -4 }, { 7152, 10, -4 }, { 7149, 10, -4 }, { -16211, 10, -4 }, { -16212, 10, -4 }, { -11506, 10, -4 }, { -11505, 10, -4 }, { 7196, 10, -4 }, { 21824, 10, -4 }, { 7198, 10, -4 }, { 21825, 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 "0000145400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 776998, 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 { 61694, 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 { "10 15 18341898497855703361", "10299344 5 18410012147747624810", "10835480 77 11527648809705225186", "10906281 52 18339096963402422654", "11315181 36 18343299297676952759", "12166972 35 17458346347117450036", "12236239 1 18410575093253013525", "12516196 113 16343985814486133025", "12616971 3 18334012812960996188", "12838862 33 18201992198022016801", "13533116 47 18040431075974919866", "13668630 136 15068624872405511120", "13685833 64 16805322180734479202", "13782708 43 15936405641482941346", "13862211 1 18334290989424091151", "14028597 1 18338517439085551027", "1420 363 16370444453495931745", "14251764 18 18410855485897965582", "14849402 71 18268994356879303176", "14856354 85 18271809064297344095", "15048467 5 16774078462145143163", "15131766 46 15409177821059923080", "15183329 4 18410575101848229765", "15461852 350 16773789312932585909", "15716309 27 18187364328910057851", "1577012 14 18410857698228272556", "15788980 27 16298105402162439399", "1601671 61 18060703883646042021", "17492 89 18046057169299808994", "1813 80 17895206471728531317", "18927931 339 12612756826809550505", "19377110 9 18410856529575018899", "20567600 75 15430026639437471446", "21033648 29 16588570015669083493", "21130935 74 18272930522997583702", "21267235 1 18187364295315236454", "21623969 137 17676211260124576355", "21781055 127 17988098707812575304", "22224240 67 18202279212615047647", "22956985 138 12542345132601218896", "23035841 295 18186801391973517723", "23081809 10 18410574032401373085", "23402539 116 18334287669430098396", "23522609 53 18264795266196280597", "23559900 14 15936697055262173868", "24771293 8 17916574479635294088", "29717793 49 8574435348710795104", "3004659 81 18410300220453576500", "3178227 256 18261121789736903049", "34797466 226 16415206714350763493", "3680242 22 18408889525069530146", "4073 2 18187932853699764530", "4093350 32 16988287473827578486", "4325135 7 18410855464428404077", "4340502 62 16200153192625075670", "5104073 3 18338516464127967794", "5758199 1 18412826902099992058", "59755656 520 17894630387823595467", "6009941 240 14476956817796549758" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49985, 10, -2 }, { 1943, 10, -2 }, { 158, 10, -2 }, { 11, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -7, 10, -2 }, { 0, 10, 0 }, { -705, 10, -2 }, { 0, 10, 0 }, { 15, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -188, 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 { 1137684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2635, 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, 5, 1, 35, 71, 13, 7, 4, 38, 31, 46, 79, 34, 50, 18, 69, 32, 68, 21, 47, 63, 43, 48, 60, 23, 30, 6, 39, 80, 11, 22, 70, 8, 58, 65, 17, 44, 20, 67, 72, 33, 3, 66, 36, 64, 74, 78, 25, 75, 45, 57, 24, 41, 42, 76, 49, 59, 82, 9, 19, 40, 53, 81, 37, 62, 73, 27, 26, 12, 51, 84, 29, 10, 83, 52, 14, 54, 28, 15, 61, 77, 16, 55, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 0.42", "11 0.28", "12 0.28", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.56", "20 0.08", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.56", "26 0.56", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.36", "6 -0.36", "9 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 { 44, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 7 8 9 11 rings", "5 2 7 8 10 12 rings", "5 3 5 19 23 25 rings", "5 4 6 20 24 26 rings", "6 13 15 17 19 21 23 rings", "6 14 16 18 20 22 24 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }