PC-Compounds ::= { { id { id cid 67678 }, 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 { s, s, o, o, o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12 }, aid2 { 2, 11, 12, 13, 25, 14, 26, 13, 14, 9, 21, 22, 10, 23, 24, 11, 13, 15, 12, 14, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 11, bottom 13, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 14, below 16, 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 }, conformers { { x { { -4126, 10, -4 }, { 4167, 10, -4 }, { -32409, 10, -4 }, { 32471, 10, -4 }, { -40463, 10, -4 }, { 40421, 10, -4 }, { -37666, 10, -4 }, { 37656, 10, -4 }, { -27275, 10, -4 }, { 27276, 10, -4 }, { -1715, 10, -3 }, { 17095, 10, -4 }, { -34158, 10, -4 }, { 34162, 10, -4 }, { -22525, 10, -4 }, { 22636, 10, -4 }, { -12455, 10, -4 }, { -22087, 10, -4 }, { 12428, 10, -4 }, { 2199, 10, -3 }, { -43813, 10, -4 }, { -33379, 10, -4 }, { 33357, 10, -4 }, { 42079, 10, -4 }, { -36831, 10, -4 }, { 36893, 10, -4 } }, y { { -2308, 10, -4 }, { -2255, 10, -4 }, { -15942, 10, -4 }, { -15935, 10, -4 }, { -8876, 10, -4 }, { -8862, 10, -4 }, { 16853, 10, -4 }, { 16866, 10, -4 }, { 6575, 10, -4 }, { 6574, 10, -4 }, { 10301, 10, -4 }, { 10285, 10, -4 }, { -6642, 10, -4 }, { -6634, 10, -4 }, { 606, 10, -3 }, { 6043, 10, -4 }, { 19981, 10, -4 }, { 11165, 10, -4 }, { 19974, 10, -4 }, { 11168, 10, -4 }, { 14827, 10, -4 }, { 25884, 10, -4 }, { 25849, 10, -4 }, { 18067, 10, -4 }, { -24417, 10, -4 }, { -24404, 10, -4 } }, z { { 9457, 10, -4 }, { -9335, 10, -4 }, { -10036, 10, -4 }, { 10015, 10, -4 }, { 9959, 10, -4 }, { -10019, 10, -4 }, { -4069, 10, -4 }, { 4017, 10, -4 }, { -3169, 10, -4 }, { 3168, 10, -4 }, { 7677, 10, -4 }, { -7631, 10, -4 }, { -311, 10, -4 }, { 279, 10, -4 }, { -13016, 10, -4 }, { 13063, 10, -4 }, { 5588, 10, -4 }, { 17427, 10, -4 }, { -5517, 10, -4 }, { -17401, 10, -4 }, { -11946, 10, -4 }, { -6069, 10, -4 }, { 6209, 10, -4 }, { -5093, 10, -4 }, { -7833, 10, -4 }, { 7792, 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 "0001085E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 79801, 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 { 55938, 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 { "10062212 137 18335133155539061595", "12932764 1 18410582785539577056", "13167823 11 18410856559639997442", "13296908 3 18411416215358803476", "14144814 61 18040151816383558784", "14289901 80 18339356469584478001", "14325111 11 18410573993757450344", "177051 138 18342740723504045294", "17834072 33 18341900714491383812", "18186145 218 18333448720588673032", "19026448 4 18410855464423408421", "20281475 54 17095523972201876874", "20645477 56 18264776463440875013", "20645477 70 18271804601330321334", "22485316 2 18410570686616814660", "23402655 69 18336266756274883916", "23559900 14 17988360365309262646", "57812782 119 18410854360616709408", "58051976 100 18335702711262752463", "581208 293 17967531294357695224", "633830 44 16153713067925178113" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26237, 10, -2 }, { 878, 10, -2 }, { 161, 10, -2 }, { 111, 10, -2 }, { 1, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -96, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -19, 10, -2 }, { 1, 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 { 477476, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1687, 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 "2012.02.08" }, value ivec { 1, 98, 63, 36, 21, 16, 100, 88, 62, 73, 133, 35, 119, 106, 87, 15, 116, 107, 26, 38, 82, 6, 122, 20, 34, 127, 47, 3, 129, 76, 79, 83, 105, 125, 57, 117, 74, 32, 72, 11, 31, 42, 110, 58, 114, 78, 121, 56, 12, 44, 39, 23, 102, 84, 96, 30, 43, 69, 59, 95, 67, 28, 80, 99, 94, 53, 68, 48, 101, 103, 49, 123, 111, 27, 5, 112, 109, 113, 50, 17, 104, 64, 118, 71, 132, 46, 19, 126, 120, 77, 41, 52, 13, 134, 4, 65, 29, 85, 51, 18, 108, 8, 55, 131, 24, 91, 60, 90, 66, 89, 22, 7, 124, 2, 40, 25, 130, 10, 37, 45, 81, 128, 9, 54, 75, 14, 61, 33, 115, 93, 97, 70, 92, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.23", "10 0.33", "11 0.23", "12 0.23", "13 0.66", "14 0.66", "2 -0.23", "21 0.36", "22 0.36", "23 0.36", "24 0.36", "25 0.5", "26 0.5", "3 -0.65", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.99", "8 -0.99", "9 0.33" } }, { 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 { 7, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "3 3 5 13 anion", "3 4 6 14 anion", "4 1 2 11 12 hydrophobe" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }