PC-Compounds ::= { { id { id cid 4506 }, 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, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 6, 6, 8, 15, 23, 9, 13, 14, 8, 9, 11, 12, 10, 17, 18, 14, 22, 16, 24, 15, 25, 26, 16, 27, 19, 28, 20, 29, 21, 30, 21, 31, 32 }, order { double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 1403, 10, -3 }, { -44832, 10, -4 }, { -27394, 10, -4 }, { -2974, 10, -4 }, { 18382, 10, -4 }, { -32781, 10, -4 }, { -3678, 10, -4 }, { -9657, 10, -4 }, { 11067, 10, -4 }, { 1812, 10, -3 }, { -11508, 10, -4 }, { -23112, 10, -4 }, { 12093, 10, -4 }, { -24999, 10, -4 }, { 8093, 10, -4 }, { -30754, 10, -4 }, { 13305, 10, -4 }, { 2942, 10, -3 }, { 19901, 10, -4 }, { 36018, 10, -4 }, { 31258, 10, -4 }, { -6933, 10, -4 }, { -7142, 10, -4 }, { -27876, 10, -4 }, { 19366, 10, -4 }, { 3552, 10, -4 }, { -41187, 10, -4 }, { 4759, 10, -4 }, { 3326, 10, -3 }, { 16254, 10, -4 }, { 44852, 10, -4 }, { 36405, 10, -4 } }, y { { 43862, 10, -4 }, { -17967, 10, -4 }, { -2742, 10, -3 }, { 28785, 10, -4 }, { 14124, 10, -4 }, { -17755, 10, -4 }, { 5429, 10, -4 }, { 1665, 10, -3 }, { 4555, 10, -4 }, { -8098, 10, -4 }, { -5864, 10, -4 }, { 1595, 10, -3 }, { 26624, 10, -4 }, { -6222, 10, -4 }, { 33739, 10, -4 }, { 4608, 10, -4 }, { -15954, 10, -4 }, { -11876, 10, -4 }, { -2779, 10, -3 }, { -23712, 10, -4 }, { -31668, 10, -4 }, { -14347, 10, -4 }, { 34823, 10, -4 }, { 24396, 10, -4 }, { 32847, 10, -4 }, { 25343, 10, -4 }, { 4638, 10, -4 }, { -13065, 10, -4 }, { -5894, 10, -4 }, { -33941, 10, -4 }, { -26743, 10, -4 }, { -40874, 10, -4 } }, z { { -4132, 10, -4 }, { 442, 10, -4 }, { 985, 10, -3 }, { -6929, 10, -4 }, { 8593, 10, -4 }, { 3932, 10, -4 }, { 1688, 10, -4 }, { -4282, 10, -4 }, { 399, 10, -3 }, { 445, 10, -4 }, { 46, 10, -2 }, { -8197, 10, -4 }, { 12266, 10, -4 }, { 1093, 10, -4 }, { -385, 10, -4 }, { -5461, 10, -4 }, { -9949, 10, -4 }, { 7581, 10, -4 }, { -13261, 10, -4 }, { 4269, 10, -4 }, { -6152, 10, -4 }, { 9648, 10, -4 }, { -13971, 10, -4 }, { -13134, 10, -4 }, { 17595, 10, -4 }, { 19013, 10, -4 }, { -8513, 10, -4 }, { -15992, 10, -4 }, { 15798, 10, -4 }, { -21437, 10, -4 }, { 9813, 10, -4 }, { -8742, 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 "0000119A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 869453, 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 { 45764, 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 { "11578080 2 16300878353128395620", "11680986 33 18339629101529708465", "12173636 292 17183906865913087868", "12363563 72 18339083692027779055", "12553582 1 18267881505056173047", "12788726 201 17833827170893919242", "12839892 36 17690265432398674371", "13140716 1 18268989791470491946", "14022347 108 18120664521811227083", "14115302 16 18044101141833501870", "14790565 3 17905615749640243240", "14863182 85 17541392670769048583", "15415430 2 17836362644670497871", "16752209 62 17471565530166720736", "16945 1 18046895254388473185", "19591789 44 17834116725052273180", "20028762 73 16468977510263932183", "20510252 161 17692526711242267176", "20600515 1 18124602985183727564", "20645477 70 18120080939362735095", "21452121 199 18335139778331042166", "21665056 4 17114107664294676622", "23184049 29 18335979757769829058", "23419403 2 17752736247020085566", "23557571 272 17983294825103755846", "23559900 14 18337662122487737449", "2748010 2 18268972268035832304", "3060560 45 17904485456092126700", "3084891 72 17761201125397415397", "314173 41 18409168775190274307", "458136 41 17907313382924002737", "7364860 26 18267024045005565401", "81228 2 17838904732966056392", "8809292 202 17837770024192104702", "9709674 26 17695622953535621606" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39962, 10, -2 }, { 587, 10, -2 }, { 478, 10, -2 }, { 104, 10, -2 }, { 463, 10, -2 }, { 261, 10, -2 }, { -4, 10, -2 }, { -527, 10, -2 }, { -74, 10, -2 }, { -36, 10, -1 }, { 48, 10, -2 }, { 28, 10, -2 }, { -4, 10, -2 }, { 129, 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 { 882798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2122, 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 { 1, 2 } } } } }, 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 -0.57", "10 0.09", "11 -0.15", "12 -0.15", "13 0.31", "14 0.13", "15 0.57", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.52", "20 -0.15", "21 -0.15", "22 0.15", "23 0.37", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "4 -0.55", "5 -0.7", "6 0.91", "7 0.09", "8 0.12", "9 0.28" } }, { 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 { 24, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 10 17 18 19 20 21 rings", "6 7 8 11 12 14 16 rings", "7 4 5 7 8 9 13 15 rings" } } }, count { heavy-atom 21, 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 3 } } }