PC-Compounds ::= { { id { id cid 3083570 }, 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 }, element { s, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17 }, aid2 { 16, 11, 12, 11, 16, 33, 12, 16, 34, 7, 9, 11, 12, 8, 10, 18, 13, 19, 20, 14, 21, 22, 15, 23, 24, 17, 25, 26, 27, 28, 29, 30, 31, 32, 35, 36, 37 }, order { double, double, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 10, below 18, 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 }, conformers { { x { { -42118, 10, -4 }, { -5785, 10, -4 }, { 4589, 10, -4 }, { -22148, 10, -4 }, { -16967, 10, -4 }, { -479, 10, -4 }, { 14234, 10, -4 }, { 16659, 10, -4 }, { -2706, 10, -4 }, { 23317, 10, -4 }, { -9379, 10, -4 }, { -3713, 10, -4 }, { 14057, 10, -4 }, { 129, 10, -3 }, { 38105, 10, -4 }, { -26411, 10, -4 }, { 17455, 10, -4 }, { 16994, 10, -4 }, { 107, 10, -2 }, { 27043, 10, -4 }, { -13365, 10, -4 }, { 2388, 10, -4 }, { 2248, 10, -3 }, { 21967, 10, -4 }, { 19985, 10, -4 }, { 3488, 10, -4 }, { -4067, 10, -4 }, { 12039, 10, -4 }, { -1265, 10, -4 }, { 41276, 10, -4 }, { 44141, 10, -4 }, { 40432, 10, -4 }, { -28762, 10, -4 }, { -19778, 10, -4 }, { 1149, 10, -3 }, { 28042, 10, -4 }, { 15419, 10, -4 } }, y { { -10645, 10, -4 }, { 9381, 10, -4 }, { -6675, 10, -4 }, { 952, 10, -4 }, { -7071, 10, -4 }, { 6937, 10, -4 }, { 5412, 10, -4 }, { -7877, 10, -4 }, { 21019, 10, -4 }, { 7541, 10, -4 }, { 5746, 10, -4 }, { -3023, 10, -4 }, { -20536, 10, -4 }, { 31668, 10, -4 }, { 542, 10, -3 }, { -5193, 10, -4 }, { -33056, 10, -4 }, { 1299, 10, -3 }, { -8381, 10, -4 }, { -8086, 10, -4 }, { 22408, 10, -4 }, { 2255, 10, -3 }, { 17909, 10, -4 }, { 1389, 10, -4 }, { -20616, 10, -4 }, { -21649, 10, -4 }, { 31153, 10, -4 }, { 32095, 10, -4 }, { 41456, 10, -4 }, { 11216, 10, -4 }, { 8701, 10, -4 }, { -5123, 10, -4 }, { 1295, 10, -4 }, { -12617, 10, -4 }, { -33641, 10, -4 }, { -33173, 10, -4 }, { -42015, 10, -4 } }, z { { -4296, 10, -4 }, { 22734, 10, -4 }, { -20245, 10, -4 }, { 9044, 10, -4 }, { -12408, 10, -4 }, { -813, 10, -4 }, { 331, 10, -3 }, { 1077, 10, -3 }, { -6614, 10, -4 }, { -8944, 10, -4 }, { 11538, 10, -4 }, { -11926, 10, -4 }, { 256, 10, -3 }, { 3349, 10, -4 }, { -6038, 10, -4 }, { -254, 10, -3 }, { 10519, 10, -4 }, { 10742, 10, -4 }, { 19947, 10, -4 }, { 14319, 10, -4 }, { -8909, 10, -4 }, { -16192, 10, -4 }, { -12373, 10, -4 }, { -17718, 10, -4 }, { -663, 10, -3 }, { 153, 10, -4 }, { 12845, 10, -4 }, { 5246, 10, -4 }, { -908, 10, -4 }, { 2692, 10, -4 }, { -14571, 10, -4 }, { -427, 10, -3 }, { 16749, 10, -4 }, { -20445, 10, -4 }, { 19681, 10, -4 }, { 13301, 10, -4 }, { 4567, 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 "002F0D3200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 565825, 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 { 50815, 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 { "10863032 1 18263353703435542485", "11578080 2 17985797420436887409", "11680611 10 18056210067843577403", "12423570 1 12780954724446143408", "12716301 132 16414358844825114619", "14817 1 10947498254669990969", "14993402 34 18200322146189135380", "15207287 21 17168139087349283082", "15852999 172 16950291727614928498", "16945 1 18340191003410486525", "19010151 120 18340777017264687644", "20082192 1 17554907472296773240", "20233049 118 17560805463453994217", "20344682 1 17168138004927970750", "20473742 2 17899127492906474413", "20511035 2 17622984821578698780", "21501502 16 18192431857527323124", "22344851 12 8414092214320872570", "23419403 2 16884920237920913016", "23728640 28 15593827139910294098", "3060560 45 18117830217000038519", "4175511 335 18187079589653097167", "54276843 12 17987805253190991676", "589210 1 18047472219110123732", "68250623 7 18046626711521347988", "9999458 23 18192708075922850503" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 332, 10, 0 }, { 465, 10, -2 }, { 279, 10, -2 }, { 156, 10, -2 }, { 261, 10, -2 }, { 49, 10, -2 }, { 16, 10, -2 }, { 165, 10, -2 }, { -104, 10, -2 }, { -15, 10, -1 }, { 82, 10, -2 }, { 6, 10, -2 }, { -2, 10, -2 }, { -79, 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 { 663032, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1987, 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 "2010.05.05" }, value ivec { 2, 5, 1, 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 { "11", "1 -0.38", "11 0.57", "12 0.57", "16 0.5", "2 -0.57", "3 -0.57", "33 0.37", "34 0.37", "4 -0.49", "5 -0.49", "6 0.12" } }, { 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 { 56, 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 { "10", "1 1 acceptor", "1 14 hydrophobe", "1 15 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "4 7 8 10 13 hydrophobe", "6 4 5 6 11 12 16 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }