PC-Compounds ::= { { id { id cid 70448303 }, 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, c, c, c, c, 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, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 7, 13, 10, 14, 13, 17, 29, 17, 7, 8, 9, 18, 19, 11, 20, 12, 21, 11, 12, 22, 23, 15, 24, 25, 26, 16, 27, 17, 28 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 27, right 16, rtop 17, rbottom 28, parity same, type planar } }, 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 { { 93, 10, -2 }, { -51404, 10, -4 }, { 27145, 10, -4 }, { 57902, 10, -4 }, { 37203, 10, -4 }, { -13135, 10, -4 }, { 7, 10, -2 }, { -15991, 10, -4 }, { -2314, 10, -3 }, { -38857, 10, -4 }, { -28852, 10, -4 }, { -36001, 10, -4 }, { 22244, 10, -4 }, { -6115, 10, -3 }, { 29506, 10, -4 }, { 39894, 10, -4 }, { 44638, 10, -4 }, { 4429, 10, -4 }, { 66, 10, -3 }, { -8268, 10, -4 }, { -2104, 10, -3 }, { -31017, 10, -4 }, { -43289, 10, -4 }, { -70538, 10, -4 }, { -63021, 10, -4 }, { -58479, 10, -4 }, { 26, 10, -1 }, { 45398, 10, -4 }, { 609, 10, -2 } }, y { { -5846, 10, -4 }, { 9679, 10, -4 }, { -15386, 10, -4 }, { 10811, 10, -4 }, { 10493, 10, -4 }, { -3838, 10, -4 }, { -8731, 10, -4 }, { 9806, 10, -4 }, { -12941, 10, -4 }, { 5245, 10, -4 }, { 14349, 10, -4 }, { -8399, 10, -4 }, { -9762, 10, -4 }, { -17, 10, -3 }, { -5985, 10, -4 }, { 2417, 10, -4 }, { 8257, 10, -4 }, { -3708, 10, -4 }, { -19537, 10, -4 }, { 16983, 10, -4 }, { -23596, 10, -4 }, { 24989, 10, -4 }, { -16007, 10, -4 }, { 5115, 10, -4 }, { -7032, 10, -4 }, { -5455, 10, -4 }, { -9869, 10, -4 }, { 5061, 10, -4 }, { 14683, 10, -4 } }, z { { -2676, 10, -4 }, { -3432, 10, -4 }, { 8469, 10, -4 }, { 13, 10, -4 }, { 9445, 10, -4 }, { 5262, 10, -4 }, { 8399, 10, -4 }, { 5751, 10, -4 }, { 1851, 10, -4 }, { -575, 10, -4 }, { 2833, 10, -4 }, { -1067, 10, -4 }, { -1196, 10, -4 }, { -684, 10, -3 }, { -13532, 10, -4 }, { -12709, 10, -4 }, { 2, 10, -4 }, { 17413, 10, -4 }, { 10282, 10, -4 }, { 8388, 10, -4 }, { 1414, 10, -4 }, { 3228, 10, -4 }, { -3644, 10, -4 }, { -8795, 10, -4 }, { 149, 10, -3 }, { -16054, 10, -4 }, { -23015, 10, -4 }, { -21683, 10, -4 }, { 8514, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432F4AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 543587, 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 { 30509, 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 { "10014705 185 18259987080725554853", "10498660 4 18412268332807464752", "11128504 68 18131912646127928901", "114248 4 18060138738985372917", "11543360 7 17561082501201902359", "12596602 18 15574723529325825852", "12616999 72 16845573084981809854", "12670546 177 17418372506208288277", "12714333 28 18334856117368906693", "13533116 47 18114457851755954354", "13551218 46 8935008070441735641", "13675066 3 11314308381833135374", "14251718 22 18131349730734673527", "14251764 18 10953747694236794993", "14420673 8 8430054073957039448", "14528608 73 18273212014784203477", "14617045 38 8862950497984308272", "15527383 91 12612753532300628606", "15537594 2 12175622858381930189", "15885798 251 8934999269805741887", "17834072 33 17346876767165687693", "1813 80 12823301208099142962", "18186145 218 17822298929016153762", "200 152 16487258759427666371", "20645477 56 18335140903733812403", "20645477 70 17346326942732810190", "20871999 31 18059285569792503231", "21150785 3 18343294895467408599", "23402539 116 18335698385840594142", "23402655 69 18060142033241113124", "23557571 272 18270686496662799451", "23559900 14 18413393116334196118", "2767999 5 17749105595570022045", "300161 21 18187359930911253375", "328317 168 18334859428398392616", "34797466 226 17775009015551948485", "351380 180 18410856590353640992", "351380 3 12103846747894420197", "3545911 37 18334861614494593726", "4028521 119 18410576162937415997", "42 15 11314026881112812714", "441001 317 18412267246054034432", "4463277 17 18343866594322127953", "465052 167 11887668507141044525", "474 4 17603592932341301314", "5104073 3 18114468851361852451", "5281201 14 17346048774875486196", "5924683 9 13479714095542104385", "9971528 1 17531249427016063718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32051, 10, -2 }, { 1287, 10, -2 }, { 141, 10, -2 }, { 101, 10, -2 }, { 71, 10, -2 }, { 2, 10, -2 }, { 15, 10, -2 }, { 397, 10, -2 }, { 294, 10, -2 }, { -11, 10, -2 }, { -22, 10, -2 }, { -66, 10, -2 }, { -8, 10, -2 }, { 14, 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 { 663301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1822, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 38, 77, 6, 83, 62, 9, 72, 87, 70, 81, 39, 33, 29, 13, 21, 58, 69, 20, 35, 79, 5, 54, 65, 73, 44, 75, 23, 2, 71, 66, 64, 59, 15, 28, 4, 86, 32, 52, 74, 34, 47, 10, 3, 17, 48, 63, 42, 14, 82, 16, 78, 67, 40, 19, 68, 27, 45, 7, 51, 11, 85, 31, 60, 41, 30, 57, 80, 61, 84, 49, 8, 12, 53, 22, 56, 43, 26, 50, 25, 24, 76, 46, 37, 55, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.43", "10 0.08", "11 -0.15", "12 -0.15", "13 0.71", "14 0.28", "15 -0.14", "16 -0.14", "17 0.71", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.14", "7 0.42", "8 -0.15", "9 -0.15" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 17 anion", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }