PC-Compounds ::= { { id { id cid 57205512 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 16 }, aid2 { 7, 9, 14, 32, 14, 15, 33, 15, 8, 9, 19, 8, 11, 12, 14, 17, 10, 18, 13, 15, 20, 21, 22, 23, 24, 25, 26, 16, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, single, double, 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 } }, stereo { tetrahedral { center 8, above 6, top 7, bottom 14, below 17, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 6, bottom 10, below 18, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 15, 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 }, conformers { { x { { -29, 10, -3 }, { 39729, 10, -4 }, { 27836, 10, -4 }, { -33166, 10, -4 }, { -34133, 10, -4 }, { 4891, 10, -4 }, { 16675, 10, -4 }, { 17432, 10, -4 }, { -5988, 10, -4 }, { -18424, 10, -4 }, { 17682, 10, -4 }, { 26879, 10, -4 }, { -22943, 10, -4 }, { 28582, 10, -4 }, { -29363, 10, -4 }, { -35397, 10, -4 }, { 18582, 10, -4 }, { -8008, 10, -4 }, { 4303, 10, -4 }, { -16286, 10, -4 }, { 15789, 10, -4 }, { 27736, 10, -4 }, { 10605, 10, -4 }, { 25507, 10, -4 }, { 26191, 10, -4 }, { 37098, 10, -4 }, { -15029, 10, -4 }, { -25004, 10, -4 }, { -33804, 10, -4 }, { -37845, 10, -4 }, { -44067, 10, -4 }, { 47172, 10, -4 }, { -40119, 10, -4 } }, y { { -17236, 10, -4 }, { 8359, 10, -4 }, { 18639, 10, -4 }, { -13637, 10, -4 }, { -9101, 10, -4 }, { 8877, 10, -4 }, { -11592, 10, -4 }, { 1621, 10, -4 }, { -532, 10, -4 }, { 33, 10, -2 }, { -10021, 10, -4 }, { -21812, 10, -4 }, { 17586, 10, -4 }, { 10523, 10, -4 }, { -6882, 10, -4 }, { 21909, 10, -4 }, { -143, 10, -4 }, { -695, 10, -4 }, { 16918, 10, -4 }, { 3048, 10, -4 }, { -1953, 10, -3 }, { -6807, 10, -4 }, { -2642, 10, -4 }, { -31564, 10, -4 }, { -23298, 10, -4 }, { -18528, 10, -4 }, { 24813, 10, -4 }, { 18343, 10, -4 }, { 21204, 10, -4 }, { 32309, 10, -4 }, { 15773, 10, -4 }, { 1409, 10, -3 }, { -20278, 10, -4 } }, z { { 1677, 10, -4 }, { 85, 10, -2 }, { -8007, 10, -4 }, { -9839, 10, -4 }, { 1237, 10, -3 }, { 3441, 10, -4 }, { -2285, 10, -4 }, { 561, 10, -3 }, { 6266, 10, -4 }, { -159, 10, -3 }, { -17525, 10, -4 }, { 2726, 10, -4 }, { 194, 10, -3 }, { 1098, 10, -4 }, { 1317, 10, -4 }, { -5697, 10, -4 }, { 16406, 10, -4 }, { 17047, 10, -4 }, { 9679, 10, -4 }, { -12377, 10, -4 }, { -22653, 10, -4 }, { -20472, 10, -4 }, { -21471, 10, -4 }, { -2092, 10, -4 }, { 13564, 10, -4 }, { 525, 10, -4 }, { -343, 10, -4 }, { 12689, 10, -4 }, { -16504, 10, -4 }, { -3308, 10, -4 }, { -307, 10, -3 }, { 5676, 10, -4 }, { -7895, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368E30800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 293914, 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 { 55935, 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 { "10608611 8 18337107878285487969", "107287 299 18059305351968405722", "10922523 26 18340208479558521965", "11132069 177 18129662040003954434", "11715629 250 18412548703924644405", "12162725 195 18187362159793590616", "12932764 1 18339657645766046731", "13140716 1 18267871579417965753", "13296908 3 18341054025512099859", "13380535 76 18338232790571587114", "14115302 16 17827936030589486727", "14289901 80 18409164437109534779", "14325111 11 18410572868481150817", "14648413 74 18265335001882127883", "15219456 202 18411700950226027049", "15775835 57 18130792290950161579", "16945 1 18266739262808928970", "17844478 74 18335997444851141211", "18186145 218 18269849635101088139", "20645477 70 18130784495637325751", "21501502 16 18411697656154890003", "21524375 3 18128536170747412768", "22802520 49 18265624182172572717", "2334 1 18411704274615175161", "23402539 116 18337378461013840629", "23419403 2 16328733127313867514", "23532345 88 18411697669124506478", "23557571 272 18412550907280037477", "23559900 14 18125998274783859146", "2748010 2 18339931419697395733", "3248919 1 17240493502271592011", "58051976 378 18340201998299859119", "6049 1 18267604441231999199", "7364860 26 18271244911594934282", "74978 22 18266461992763398129", "7832392 63 18190744137333343317", "93112 12 18338797784696955861" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30466, 10, -2 }, { 654, 10, -2 }, { 231, 10, -2 }, { 108, 10, -2 }, { 184, 10, -2 }, { 22, 10, -2 }, { 29, 10, -2 }, { 151, 10, -2 }, { -6, 10, -2 }, { 0, 10, 0 }, { 21, 10, -2 }, { -16, 10, -2 }, { -2, 10, -1 }, { 37, 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 { 598743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1849, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 153, 22, 63, 125, 94, 80, 98, 130, 64, 37, 110, 29, 78, 91, 34, 137, 154, 106, 134, 101, 39, 150, 55, 82, 35, 135, 75, 87, 3, 152, 23, 60, 132, 27, 47, 118, 108, 107, 51, 89, 50, 109, 33, 145, 18, 15, 71, 103, 69, 85, 36, 151, 86, 76, 54, 21, 12, 77, 143, 131, 122, 146, 114, 10, 139, 140, 73, 46, 88, 133, 104, 81, 96, 105, 83, 112, 95, 136, 123, 9, 116, 127, 42, 70, 79, 20, 57, 65, 120, 19, 117, 113, 138, 61, 121, 129, 30, 148, 90, 52, 142, 119, 99, 6, 141, 100, 97, 92, 149, 62, 68, 124, 49, 28, 40, 84, 128, 102, 41, 31, 111, 45, 44, 93, 147, 5, 43, 32, 14, 16, 38, 115, 53, 67, 126, 24, 144, 56, 13, 25, 8, 26, 58, 2, 4, 48, 7, 72, 74, 59, 11, 66, 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 { "15", "1 -0.46", "10 0.06", "14 0.66", "15 0.66", "19 0.36", "2 -0.65", "3 -0.57", "32 0.5", "33 0.5", "4 -0.65", "5 -0.57", "6 -0.9", "7 0.23", "8 0.33", "9 0.5" } }, { 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 { 5, 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 { "11", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 3 14 anion", "3 4 5 15 anion", "3 7 11 12 hydrophobe", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }