PC-Compound ::= { id { id cid 5280393 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 13, 13 }, aid2 { 8, 10, 12, 21, 12, 14, 22, 14, 8, 10, 15, 16, 9, 12, 17, 18, 11, 13, 19, 14, 20 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 11, ltop 10, lbottom 19, right 13, rtop 14, rbottom 20, 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 }, conformers { { x { { -8872, 10, -4 }, { 984, 10, -3 }, { -48019, 10, -4 }, { -35343, 10, -4 }, { 34206, 10, -4 }, { 20669, 10, -4 }, { 568, 10, -4 }, { -10941, 10, -4 }, { -24737, 10, -4 }, { 11752, 10, -4 }, { 2531, 10, -3 }, { -36192, 10, -4 }, { 33277, 10, -4 }, { 2848, 10, -3 }, { 4303, 10, -4 }, { -3174, 10, -4 }, { -26774, 10, -4 }, { -24425, 10, -4 }, { 28286, 10, -4 }, { 42987, 10, -4 }, { -55541, 10, -4 }, { 31333, 10, -4 } }, y { { 6839, 10, -4 }, { -13639, 10, -4 }, { -676, 10, -4 }, { 11551, 10, -4 }, { 18979, 10, -4 }, { 1199, 10, -3 }, { -9921, 10, -4 }, { -1959, 10, -4 }, { -5055, 10, -4 }, { -12671, 10, -4 }, { -14316, 10, -4 }, { 2955, 10, -4 }, { -3697, 10, -4 }, { 962, 10, -3 }, { -441, 10, -3 }, { -1965, 10, -3 }, { -15631, 10, -4 }, { -3277, 10, -4 }, { -2427, 10, -3 }, { -4603, 10, -4 }, { 443, 10, -3 }, { 28055, 10, -4 } }, z { { -7076, 10, -4 }, { -1483, 10, -3 }, { 6748, 10, -4 }, { -7545, 10, -4 }, { 8656, 10, -4 }, { -8328, 10, -4 }, { 7065, 10, -4 }, { 1272, 10, -4 }, { 6779, 10, -4 }, { -2736, 10, -4 }, { 3253, 10, -4 }, { 1106, 10, -4 }, { 4903, 10, -4 }, { 731, 10, -4 }, { 15756, 10, -4 }, { 10435, 10, -4 }, { 4789, 10, -4 }, { 17582, 10, -4 }, { 631, 10, -3 }, { 9624, 10, -4 }, { 3065, 10, -4 }, { 6287, 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 "0050928900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 267162, 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 { 51151, 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 { "10608611 8 18334290933805910885", "10980938 120 18411139151350299160", "11031198 65 17346881130546745543", "13922767 16 18335697200656304770", "14123255 52 17973452289043820844", "15219456 202 18261107452745834349", "15775835 57 18200591518390889800", "17834072 33 18131626803807658069", "18186145 218 18336274431428765243", "19786989 88 18130787845548266631", "20231682 184 18343585152787348814", "20606313 2 18411699872337065200", "21639500 275 18130495409799296129", "22096605 113 18341890805263308051", "23532345 42 17530967990087228277", "23557571 272 17603586271295399045", "3060560 45 17917437505836066118", "3248919 1 17846503582501149451", "4047638 21 18413111653735796979", "449060 62 18410299133299322984", "4990 188 12031785859911747651", "522135 26 8934999261347364331", "7364860 26 18044369426961021371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2529, 10, -1 }, { 753, 10, -2 }, { 157, 10, -2 }, { 99, 10, -2 }, { 636, 10, -2 }, { 25, 10, -2 }, { 17, 10, -2 }, { 213, 10, -2 }, { -146, 10, -2 }, { -14, 10, -1 }, { 3, 10, -2 }, { -13, 10, -2 }, { -6, 10, -2 }, { 58, 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 { 503374, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1466, 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, 63, 47, 118, 86, 131, 110, 66, 72, 127, 70, 27, 133, 87, 114, 16, 33, 117, 3, 52, 9, 58, 106, 53, 132, 81, 89, 108, 44, 6, 120, 129, 61, 85, 83, 111, 79, 8, 77, 50, 124, 75, 37, 99, 93, 54, 84, 15, 5, 13, 45, 115, 125, 136, 109, 55, 31, 107, 96, 12, 65, 113, 68, 116, 48, 103, 18, 49, 82, 71, 60, 62, 94, 128, 42, 26, 122, 105, 134, 7, 43, 123, 76, 41, 11, 40, 91, 46, 80, 64, 100, 73, 34, 95, 21, 59, 119, 135, 4, 25, 104, 90, 67, 78, 35, 56, 92, 130, 20, 14, 39, 19, 29, 38, 30, 32, 102, 22, 126, 98, 97, 17, 23, 88, 28, 36, 112, 2, 69, 24, 10, 51, 121, 57, 74, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.57", "10 0.49", "11 -0.14", "12 0.66", "13 -0.14", "14 0.71", "19 0.15", "2 -0.57", "20 0.15", "21 0.5", "22 0.5", "3 -0.65", "4 -0.57", "5 -0.65", "6 -0.57", "7 0.12", "8 0.45", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 anion", "1 9 anion", "3 3 4 12 anion", "3 5 6 14 anion" } } }, count { heavy-atom 14, 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 8 } }