PC-Compounds ::= { { id { id cid 1487004 }, 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 }, element { cl, s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 6, 7, 17, 18, 10, 17, 13, 14, 15, 11, 12, 15, 10, 16, 13, 24, 25, 14, 26, 27, 28, 29, 30, 31, 16, 17, 19, 20, 21, 32, 22, 33, 23, 34, 23, 35 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, 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, 33, 34, 35 }, conformers { { x { { -44558, 10, -4 }, { -936, 10, -3 }, { 9919, 10, -4 }, { 36129, 10, -4 }, { 1226, 10, -4 }, { -17928, 10, -4 }, { -316, 10, -3 }, { 16384, 10, -4 }, { 21026, 10, -4 }, { 21383, 10, -4 }, { 14761, 10, -4 }, { 25496, 10, -4 }, { 28335, 10, -4 }, { 38602, 10, -4 }, { 911, 10, -3 }, { 11177, 10, -4 }, { 3803, 10, -4 }, { -19341, 10, -4 }, { -16364, 10, -4 }, { -29852, 10, -4 }, { -24211, 10, -4 }, { -377, 10, -2 }, { -34879, 10, -4 }, { 8827, 10, -4 }, { 9254, 10, -4 }, { 20389, 10, -4 }, { 2746, 10, -3 }, { 27074, 10, -4 }, { 33809, 10, -4 }, { 44248, 10, -4 }, { 44861, 10, -4 }, { -8127, 10, -4 }, { -32145, 10, -4 }, { -21889, 10, -4 }, { -45966, 10, -4 } }, y { { -29253, 10, -4 }, { 18534, 10, -4 }, { 36519, 10, -4 }, { -27712, 10, -4 }, { -5977, 10, -4 }, { 30362, 10, -4 }, { 14598, 10, -4 }, { -10246, 10, -4 }, { 18884, 10, -4 }, { 31852, 10, -4 }, { -24758, 10, -4 }, { -5885, 10, -4 }, { -31619, 10, -4 }, { -13633, 10, -4 }, { -1843, 10, -4 }, { 12529, 10, -4 }, { 20593, 10, -4 }, { 4984, 10, -4 }, { -7779, 10, -4 }, { 7521, 10, -4 }, { -18432, 10, -4 }, { -3132, 10, -4 }, { -1611, 10, -3 }, { -2753, 10, -3 }, { -27858, 10, -4 }, { -8043, 10, -4 }, { 4846, 10, -4 }, { -42484, 10, -4 }, { -29174, 10, -4 }, { -11022, 10, -4 }, { -11259, 10, -4 }, { -9775, 10, -4 }, { 17534, 10, -4 }, { -28491, 10, -4 }, { -1176, 10, -4 } }, z { { -8477, 10, -4 }, { 11327, 10, -4 }, { -1792, 10, -4 }, { 8811, 10, -4 }, { -18254, 10, -4 }, { 1071, 10, -3 }, { 23951, 10, -4 }, { -1198, 10, -4 }, { -15699, 10, -4 }, { -13078, 10, -4 }, { -2142, 10, -4 }, { 947, 10, -3 }, { -2524, 10, -4 }, { 8718, 10, -4 }, { -9758, 10, -4 }, { -8348, 10, -4 }, { 49, 10, -4 }, { 5712, 10, -4 }, { 10067, 10, -4 }, { -2879, 10, -4 }, { 5655, 10, -4 }, { -7293, 10, -4 }, { -3027, 10, -4 }, { -10903, 10, -4 }, { 6815, 10, -4 }, { 18928, 10, -4 }, { 9055, 10, -4 }, { -2155, 10, -4 }, { -11704, 10, -4 }, { -313, 10, -4 }, { 17376, 10, -4 }, { 16844, 10, -4 }, { -6384, 10, -4 }, { 9058, 10, -4 }, { -14074, 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 "0016B09C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 394029, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11370993 70 17755576393007908095", "11578080 2 17386006122577124628", "12035759 4 18265636371490297308", "12553582 1 18192451678901640590", "12730499 353 17832428966609944923", "13004483 165 17901373503077682355", "13083527 12 18338788022188708738", "133893 2 17532113703042314756", "13931106 250 17685206171409233588", "14081887 123 17977934701481092274", "14181834 199 18113620126916417910", "16945 1 18339092561235153793", "17134984 74 17190360424255348511", "192875 21 18411694353562513927", "19591789 44 17040923633442356731", "20600515 1 18198341753969768365", "20905425 154 18271814578613358725", "21421861 104 18267611107269188937", "21452121 199 18339066190198922419", "21452121 71 18334863788027581508", "22393880 68 18268436921947992861", "23419403 2 17911197738314429561", "23557571 272 17488749973702056459", "23559900 14 18337658823963579011", "238 59 17905605858736073363", "257057 1 18410853226908873581", "2748010 2 16319240965837541997", "404807 78 16526936032692896347", "463206 1 18125151890895102303", "5265222 85 16610293822998758982", "59682541 52 17981855809787536359", "6669772 16 17337299136104079352", "6992083 37 18050301262106281544", "70251023 43 18055947443605325983", "7364860 26 18263083365240289550", "7471813 234 18342163510070119007", "81228 2 17975421213346390626" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44448, 10, -2 }, { 643, 10, -2 }, { 456, 10, -2 }, { 148, 10, -2 }, { 445, 10, -2 }, { 73, 10, -2 }, { -17, 10, -2 }, { -566, 10, -2 }, { 72, 10, -2 }, { -299, 10, -2 }, { 3, 10, -2 }, { -29, 10, -2 }, { 57, 10, -2 }, { -174, 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 { 915817, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2563, 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 { 1, 18, 2, 20, 11, 25, 29, 10, 3, 32, 15, 26, 8, 17, 14, 33, 12, 13, 7, 31, 24, 16, 23, 5, 30, 27, 6, 21, 9, 4, 22, 19, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 -0.22", "11 0.3", "12 0.3", "13 0.28", "14 0.28", "15 0.72", "16 0.14", "17 -0.02", "18 -0.01", "19 -0.15", "2 1.37", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "3 0.18", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.56", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.66", "9 -0.23" } }, { 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 { 52, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 3 9 10 16 17 rings", "6 18 19 20 21 22 23 rings", "6 4 8 11 12 13 14 rings" } } }, count { heavy-atom 23, 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 } } }