PC-Compounds ::= { { id { id cid 135309 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 26, 8, 4, 6, 8, 11, 5, 12, 13, 7, 14, 15, 9, 16, 17, 10, 18, 19, 20, 21, 22, 23, 24, 25 }, order { 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 } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 6, below 11, parity counterclockwise, 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 }, conformers { { x { { 1274, 10, -3 }, { 12278, 10, -4 }, { 826, 10, -3 }, { -541, 10, -3 }, { -17483, 10, -4 }, { 19449, 10, -4 }, { -31207, 10, -4 }, { 11263, 10, -4 }, { 32848, 10, -4 }, { -42739, 10, -4 }, { 7776, 10, -4 }, { -5418, 10, -4 }, { -6841, 10, -4 }, { -17259, 10, -4 }, { -16407, 10, -4 }, { 20643, 10, -4 }, { 1668, 10, -3 }, { -32726, 10, -4 }, { -31395, 10, -4 }, { 36528, 10, -4 }, { 40331, 10, -4 }, { 3205, 10, -3 }, { -52268, 10, -4 }, { -4307, 10, -3 }, { -41738, 10, -4 }, { 1467, 10, -3 } }, y { { 18314, 10, -4 }, { 14016, 10, -4 }, { -4355, 10, -4 }, { -8885, 10, -4 }, { -1127, 10, -4 }, { -13822, 10, -4 }, { -595, 10, -3 }, { 10099, 10, -4 }, { -10876, 10, -4 }, { 2587, 10, -4 }, { -495, 10, -3 }, { -8101, 10, -4 }, { -19506, 10, -4 }, { -1524, 10, -4 }, { 9446, 10, -4 }, { -13127, 10, -4 }, { -24188, 10, -4 }, { -16306, 10, -4 }, { -6013, 10, -4 }, { -917, 10, -4 }, { -18173, 10, -4 }, { -1148, 10, -3 }, { -1331, 10, -4 }, { 2629, 10, -4 }, { 12927, 10, -4 }, { 27539, 10, -4 } }, z { { -948, 10, -3 }, { 12762, 10, -4 }, { -2457, 10, -4 }, { 2992, 10, -4 }, { -2454, 10, -4 }, { 2243, 10, -4 }, { 2309, 10, -4 }, { 1191, 10, -4 }, { -4379, 10, -4 }, { -2726, 10, -4 }, { -13418, 10, -4 }, { 13941, 10, -4 }, { 627, 10, -4 }, { -13418, 10, -4 }, { 271, 10, -4 }, { 13124, 10, -4 }, { -28, 10, -4 }, { -952, 10, -4 }, { 13272, 10, -4 }, { -173, 10, -3 }, { -1124, 10, -4 }, { -15279, 10, -4 }, { 963, 10, -4 }, { -13667, 10, -4 }, { 72, 10, -3 }, { -6763, 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 "0002108D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 47119, 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 { 30507, 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 17846780672126392366", "12932764 1 16008738143972748719", "13922767 16 18342450422601643467", "14325111 11 18337390543390041743", "14648413 74 17897174717242145085", "14993402 34 17988929955034268966", "18186145 218 18261101972937341807", "18410436 195 18130786720451328000", "20339313 130 18335993007780613573", "20653091 64 18409736161739060242", "20671657 1 18338241590716749701", "20711985 327 15913326888289871299", "21040471 1 17907295803622749480", "23380061 81 18187372051461891541", "3248919 1 18115578396191570947", "5084963 1 18408604764469211819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19406, 10, -2 }, { 591, 10, -2 }, { 157, 10, -2 }, { 85, 10, -2 }, { 58, 10, -1 }, { 57, 10, -2 }, { -9, 10, -2 }, { -127, 10, -2 }, { 73, 10, -2 }, { -12, 10, -1 }, { 0, 10, 0 }, { -24, 10, -2 }, { 26, 10, -2 }, { 19, 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 { 352531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1247, 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 { 1, 27, 63, 12, 40, 55, 49, 46, 56, 34, 41, 35, 24, 43, 38, 14, 26, 62, 51, 58, 36, 33, 23, 50, 13, 60, 53, 37, 8, 17, 57, 18, 59, 28, 29, 54, 25, 48, 30, 52, 2, 61, 21, 32, 3, 9, 42, 20, 11, 39, 47, 15, 44, 16, 4, 6, 31, 45, 19, 22, 5, 10, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "2 -0.57", "26 0.5", "3 0.06", "8 0.66" } }, { 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 { "6", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 9 hydrophobe", "3 1 2 8 anion", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }