PC-Compounds ::= { { id { id cid 98342 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10 }, aid2 { 7, 9, 11, 20, 12, 21, 11, 12, 7, 8, 14, 10, 11, 9, 12, 13, 15, 16, 17, 18, 19 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 11, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 12, below 13, 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 }, conformers { { x { { 8229, 10, -4 }, { 32895, 10, -4 }, { -35597, 10, -4 }, { 19157, 10, -4 }, { -25013, 10, -4 }, { -1384, 10, -4 }, { 11083, 10, -4 }, { -12513, 10, -4 }, { -9373, 10, -4 }, { 16104, 10, -4 }, { 21152, 10, -4 }, { -2474, 10, -3 }, { -13971, 10, -4 }, { -2091, 10, -4 }, { -11046, 10, -4 }, { -15227, 10, -4 }, { 1837, 10, -3 }, { 25333, 10, -4 }, { 8682, 10, -4 }, { 39642, 10, -4 }, { -43743, 10, -4 } }, y { { -16851, 10, -4 }, { -275, 10, -4 }, { -4106, 10, -4 }, { 17853, 10, -4 }, { 16038, 10, -4 }, { 4935, 10, -4 }, { -2688, 10, -4 }, { -4409, 10, -4 }, { -13187, 10, -4 }, { -7387, 10, -4 }, { 6251, 10, -4 }, { 3827, 10, -4 }, { -10326, 10, -4 }, { 9732, 10, -4 }, { -8028, 10, -4 }, { -22428, 10, -4 }, { 1168, 10, -4 }, { -1326, 10, -3 }, { -13555, 10, -4 }, { 5428, 10, -4 }, { 1124, 10, -4 } }, z { { 7163, 10, -4 }, { 4466, 10, -4 }, { 103, 10, -3 }, { 5945, 10, -4 }, { -303, 10, -4 }, { -4843, 10, -4 }, { -3872, 10, -4 }, { -305, 10, -3 }, { 8979, 10, -4 }, { -17498, 10, -4 }, { 2667, 10, -4 }, { -684, 10, -4 }, { -12179, 10, -4 }, { -13805, 10, -4 }, { 18497, 10, -4 }, { 8946, 10, -4 }, { -23982, 10, -4 }, { -16723, 10, -4 }, { -22702, 10, -4 }, { 8729, 10, -4 }, { 262, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001802600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 194583, 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 { 45783, 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 { "10219947 1 16515682230306888326", "12423570 1 15440741079760609198", "12932764 1 18337400327240951215", "13839132 238 18410863178279448916", "14325111 11 18334292063192178313", "14390081 3 18411418388986645713", "15310529 11 16271932579998187823", "15775835 57 18262238803013784825", "16945 1 18412536630629267462", "170605 34 18272649073320385901", "19973954 147 18130795512191659217", "20645464 45 18410858767369154187", "20653085 51 17916321471400478177", "20671657 53 16771851865458163902", "21028194 46 18113898264698102115", "21040471 1 18041008335941901431", "230 275 18334859415560905077", "23211744 41 18270682102990117018", "23235685 24 17748826323589754502", "23402539 116 18341035415571865335", "2748010 2 17974018532867398931", "305870 269 18115300060366539987", "3248919 1 17346312644833868063", "5084963 1 17313101930160225103", "53812653 166 18335701598439058777", "7364860 26 18194397797298023923", "8030462 33 18187933828910288191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22235, 10, -2 }, { 443, 10, -2 }, { 158, 10, -2 }, { 108, 10, -2 }, { 188, 10, -2 }, { 1, 10, -2 }, { 42, 10, -2 }, { 106, 10, -2 }, { -29, 10, -2 }, { -8, 10, -2 }, { -45, 10, -2 }, { -61, 10, -2 }, { -22, 10, -2 }, { 35, 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 { 441167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1336, 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 "2012.02.08" }, value ivec { 2, 19, 17, 18, 9, 12, 14, 5, 11, 10, 1, 15, 6, 13, 8, 16, 3, 7, 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 { "14", "1 -0.46", "11 0.66", "12 0.66", "14 0.36", "2 -0.65", "20 0.5", "21 0.5", "3 -0.65", "4 -0.57", "5 -0.57", "6 -0.9", "7 0.56", "8 0.33", "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 { 3, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 4 11 anion", "3 3 5 12 anion", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }