PC-Compounds ::= { { id { id cid 65114 }, 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 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 26, 15, 7, 13, 15, 16, 15, 17, 17, 28, 29, 11, 12, 18, 13, 19, 14, 20, 21, 22, 23, 17, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 13, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 11, below 21, parity clockwise, 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 }, conformers { { x { { -13423, 10, -4 }, { -30926, 10, -4 }, { -1993, 10, -3 }, { -31306, 10, -4 }, { 19812, 10, -4 }, { 814, 10, -3 }, { 8211, 10, -4 }, { 3202, 10, -3 }, { 43713, 10, -4 }, { -19951, 10, -4 }, { -11656, 10, -4 }, { -24355, 10, -4 }, { -4841, 10, -4 }, { -27427, 10, -4 }, { 20042, 10, -4 }, { 1954, 10, -3 }, { 32339, 10, -4 }, { -1369, 10, -3 }, { -4692, 10, -4 }, { -33061, 10, -4 }, { -3737, 10, -4 }, { -18574, 10, -4 }, { -35561, 10, -4 }, { -27396, 10, -4 }, { -25006, 10, -4 }, { -33216, 10, -4 }, { 20241, 10, -4 }, { 43518, 10, -4 }, { 52787, 10, -4 } }, y { { -2983, 10, -4 }, { 7572, 10, -4 }, { 25161, 10, -4 }, { -24747, 10, -4 }, { 21338, 10, -4 }, { 2707, 10, -4 }, { -9851, 10, -4 }, { 4431, 10, -4 }, { -13834, 10, -4 }, { 3168, 10, -4 }, { 14501, 10, -4 }, { -4183, 10, -4 }, { 7817, 10, -4 }, { -18861, 10, -4 }, { 1003, 10, -3 }, { -1483, 10, -3 }, { -7436, 10, -4 }, { -3297, 10, -4 }, { 18764, 10, -4 }, { 641, 10, -4 }, { 14715, 10, -4 }, { -24205, 10, -4 }, { -20055, 10, -4 }, { 1292, 10, -3 }, { 28395, 10, -4 }, { -34113, 10, -4 }, { -24895, 10, -4 }, { -2316, 10, -3 }, { -9376, 10, -4 } }, z { { 11382, 10, -4 }, { -18119, 10, -4 }, { -93, 10, -4 }, { 12018, 10, -4 }, { 10077, 10, -4 }, { 3437, 10, -4 }, { -1965, 10, -4 }, { 1336, 10, -4 }, { -7906, 10, -4 }, { -10416, 10, -4 }, { -4711, 10, -4 }, { 2126, 10, -4 }, { 7179, 10, -4 }, { -272, 10, -4 }, { 5172, 10, -4 }, { -5446, 10, -4 }, { -3798, 10, -4 }, { -16677, 10, -4 }, { -12004, 10, -4 }, { 675, 10, -3 }, { 15617, 10, -4 }, { -3863, 10, -4 }, { -7495, 10, -4 }, { -25433, 10, -4 }, { -773, 10, -3 }, { 10234, 10, -4 }, { -9855, 10, -4 }, { -11898, 10, -4 }, { -708, 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 "0000FE5A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 471606, 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 { 66038, 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 { "11127187 94 18333733490000420375", "11543360 7 17531541957249176318", "12138202 97 18040986298696606639", "12932764 1 17894909611683009208", "13296908 3 18411697733358975203", "14115302 16 18262248719882307549", "15219456 202 18339918320041946217", "15775835 57 14562816512583786572", "15906896 17 17344643530301123369", "16945 1 18338223869628789361", "17844478 74 18339646740701579491", "18186145 218 18190439598814880677", "18380122 1 18193830676851840801", "18534176 82 18334572417440939719", "19868273 293 17168417164996267605", "200 152 17489576844805301229", "20201158 50 18341889654227981382", "20645477 70 18059565923196816895", "20871998 22 18119255205987759699", "20871999 31 18113893867079041207", "221490 88 18412831313184385670", "22802520 49 18412538808241171961", "23557571 272 18115579482364804577", "23559900 14 18196651788499734130", "25 1 17979069380021519389", "27216 239 10087628282712908279", "2748010 2 18267010825038050109", "2871803 45 18334851770641061039", "31174 14 18128541659262008184", "458136 41 17767693019957889776", "5493415 88 18341895177962079962", "6049 1 18410292544592748040", "77492 1 16200152148388976265", "81228 2 18041001769443217377", "8809292 202 18409172095025927282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 614, 10, -2 }, { 23, 10, -1 }, { 113, 10, -2 }, { 342, 10, -2 }, { 6, 10, -2 }, { -16, 10, -2 }, { -255, 10, -2 }, { -105, 10, -2 }, { -99, 10, -2 }, { 38, 10, -2 }, { -7, 10, -1 }, { 2, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 631231, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1672, 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, 7, 12, 8, 6, 11, 5, 4, 10, 3, 9, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.39", "17 0.5", "2 -0.68", "24 0.4", "25 0.4", "26 0.4", "27 0.06", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.3", "7 -0.51", "8 -0.66", "9 -0.85" } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }