PC-Compound ::= { id { id cid 5712958 }, 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, 30, 31, 32 }, element { cl, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21 }, aid2 { 18, 10, 14, 16, 22, 32, 22, 9, 16, 26, 10, 13, 17, 19, 11, 13, 12, 12, 23, 24, 25, 15, 17, 18, 27, 20, 28, 19, 29, 21, 30, 22, 31 }, order { single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 20, ltop 16, lbottom 30, right 21, rtop 31, rbottom 22, parity opposite, 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, 30, 31, 32 }, conformers { { x { { 55948, 10, -4 }, { 3137, 10, -3 }, { -2529, 10, -3 }, { -73994, 10, -4 }, { -73245, 10, -4 }, { -23171, 10, -4 }, { 12771, 10, -4 }, { 49416, 10, -4 }, { -9145, 10, -4 }, { 17735, 10, -4 }, { -3896, 10, -4 }, { 9912, 10, -4 }, { -693, 10, -4 }, { 38826, 10, -4 }, { 42985, 10, -4 }, { -30017, 10, -4 }, { 42143, 10, -4 }, { 50488, 10, -4 }, { 5341, 10, -3 }, { -44783, 10, -4 }, { -53104, 10, -4 }, { -67665, 10, -4 }, { -10295, 10, -4 }, { 14346, 10, -4 }, { -3793, 10, -4 }, { -28613, 10, -4 }, { 40439, 10, -4 }, { 39064, 10, -4 }, { 59224, 10, -4 }, { -4846, 10, -3 }, { -49584, 10, -4 }, { -83746, 10, -4 } }, y { { 24273, 10, -4 }, { -16513, 10, -4 }, { 12827, 10, -4 }, { 1958, 10, -3 }, { -286, 10, -3 }, { -10194, 10, -4 }, { -2768, 10, -4 }, { 9424, 10, -4 }, { -12168, 10, -4 }, { -15169, 10, -4 }, { -24738, 10, -4 }, { -2637, 10, -3 }, { -1571, 10, -4 }, { -5133, 10, -4 }, { 271, 10, -3 }, { 1734, 10, -4 }, { -1576, 10, -4 }, { 1411, 10, -3 }, { 16999, 10, -4 }, { -367, 10, -4 }, { 9998, 10, -4 }, { 777, 10, -3 }, { -3333, 10, -3 }, { -36134, 10, -4 }, { 862, 10, -3 }, { -18623, 10, -4 }, { 1, 10, -4 }, { -7505, 10, -4 }, { 25752, 10, -4 }, { -10388, 10, -4 }, { 20068, 10, -4 }, { 18648, 10, -4 } }, z { { -18999, 10, -4 }, { -782, 10, -4 }, { 2571, 10, -4 }, { 2067, 10, -4 }, { -1981, 10, -4 }, { -1543, 10, -4 }, { 1057, 10, -4 }, { 17384, 10, -4 }, { -1407, 10, -4 }, { -1026, 10, -4 }, { -3511, 10, -4 }, { -3331, 10, -4 }, { 811, 10, -4 }, { 1561, 10, -4 }, { -8978, 10, -4 }, { 387, 10, -4 }, { 14401, 10, -4 }, { -6309, 10, -4 }, { 6923, 10, -4 }, { -517, 10, -4 }, { 1073, 10, -4 }, { 15, 10, -3 }, { -5295, 10, -4 }, { -4949, 10, -4 }, { 2553, 10, -4 }, { -3267, 10, -4 }, { -19188, 10, -4 }, { 22948, 10, -4 }, { 9662, 10, -4 }, { -2471, 10, -4 }, { 3029, 10, -4 }, { 1549, 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 "00572C3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 660417, 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 { 40653, 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 { "10 15 17894635876691020441", "10280341 67 17981885552304827744", "10411042 1 17692534412557498742", "10498660 4 18129950100030628352", "10670039 82 18270976656728300188", "10906281 52 18337967722622667561", "125118 31 18261392200957733709", "12596602 18 17385725828347011913", "12730499 353 18060142028783317231", "13685833 64 8646768898043488223", "13782708 43 10735865163516634065", "14251732 16 18410573990343470707", "14251752 14 11167952342458868699", "14251764 75 17679876078958027116", "14347332 77 10519716570099459819", "14461889 52 18260834821534652403", "14528608 73 18060135440323966903", "15183329 4 13830137191287458041", "15238133 3 18337104683668570544", "15342168 16 18408041831711789678", "15475509 35 16009581357812093530", "155225 6 18042979859439496428", "1768 124 12757154580061734913", "17980427 23 17895197761514204135", "18222031 100 7853572439411326694", "20397935 70 13912604931368326640", "20567600 234 18113337522568848245", "21304303 94 13758359968857782356", "221357 26 16558752304180186264", "23559900 14 18272373062555497542", "270888 7 18262523731671962796", "3014965 18 10519984846826065233", "328310 630 18271529698487516881", "33532 11 10231744588482619997", "335352 9 18341616997789956918", "3472631 163 18339087098310852620", "34797466 226 15985100838192182817", "397830 11 17096102388638558257", "4073 2 18334019376821576531", "4340502 62 17022902333036325755", "444735 82 18337114454561387461", "5104073 3 18265055718024690539", "53794403 172 18127121107414399656", "59682541 52 16271935869700647996", "6438161 24 11311777237357198084", "7808743 9 18265335200168119668", "960060 61 13038906655509183498" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4162, 10, -1 }, { 1839, 10, -2 }, { 245, 10, -2 }, { 11, 10, -1 }, { 2644, 10, -2 }, { 52, 10, -2 }, { 7, 10, -2 }, { -1487, 10, -2 }, { 15, 10, -2 }, { -152, 10, -2 }, { -68, 10, -2 }, { -233, 10, -2 }, { -5, 10, -1 }, { -118, 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 { 882256, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 231, 10, 0 } } } } }, 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, 52, 19, 35, 49, 48, 41, 15, 47, 36, 22, 31, 34, 38, 46, 26, 44, 23, 10, 27, 21, 45, 28, 43, 37, 40, 32, 4, 55, 30, 42, 18, 2, 14, 25, 24, 39, 5, 11, 20, 16, 54, 13, 51, 56, 3, 33, 12, 29, 9, 17, 6, 53, 8, 50, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.18", "10 0.39", "11 -0.15", "12 -0.15", "13 0.16", "14 0.08", "15 -0.15", "16 0.62", "17 0.16", "18 0.18", "19 0.16", "2 -0.17", "20 -0.14", "21 -0.14", "22 0.71", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.5", "4 -0.65", "5 -0.57", "6 -0.55", "7 -0.62", "8 -0.62", "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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "3 4 5 22 anion", "6 7 9 10 11 12 13 rings", "6 8 14 15 17 18 19 rings" } } }, count { heavy-atom 22, 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 2 } }