PC-Compounds ::= { { id { id cid 5486172 }, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 12, 14, 10, 38, 11, 39, 13, 40, 16, 43, 17, 24, 18, 45, 22, 30, 50, 11, 12, 31, 13, 32, 15, 33, 14, 34, 16, 35, 17, 18, 36, 37, 19, 20, 21, 22, 21, 41, 42, 23, 24, 25, 44, 26, 27, 28, 46, 29, 47, 30, 48, 30, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 13, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 15, below 33, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 35, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 34893, 10, -4 }, { 16214, 10, -4 }, { 44145, 10, -4 }, { 58805, 10, -4 }, { 616, 10, -2 }, { -4187, 10, -4 }, { 32016, 10, -4 }, { -31484, 10, -4 }, { -81594, 10, -4 }, { 27623, 10, -4 }, { 38616, 10, -4 }, { 23479, 10, -4 }, { 49935, 10, -4 }, { 44398, 10, -4 }, { 13762, 10, -4 }, { 554, 10, -2 }, { 1, 10, -4 }, { 18619, 10, -4 }, { -887, 10, -3 }, { 9742, 10, -4 }, { -4027, 10, -4 }, { -23371, 10, -4 }, { -27486, 10, -4 }, { -17724, 10, -4 }, { -41642, 10, -4 }, { -48376, 10, -4 }, { -48388, 10, -4 }, { -6179, 10, -3 }, { -61804, 10, -4 }, { -68506, 10, -4 }, { 31184, 10, -4 }, { 34487, 10, -4 }, { 18815, 10, -4 }, { 55666, 10, -4 }, { 39565, 10, -4 }, { 62993, 10, -4 }, { 51251, 10, -4 }, { 10348, 10, -4 }, { 36824, 10, -4 }, { 53807, 10, -4 }, { 13496, 10, -4 }, { -10768, 10, -4 }, { 54778, 10, -4 }, { -19521, 10, -4 }, { 36976, 10, -4 }, { -43284, 10, -4 }, { -43307, 10, -4 }, { -66897, 10, -4 }, { -66982, 10, -4 }, { -84616, 10, -4 } }, y { { 3372, 10, -4 }, { -16981, 10, -4 }, { -25193, 10, -4 }, { -24159, 10, -4 }, { 10137, 10, -4 }, { -6134, 10, -4 }, { 23928, 10, -4 }, { 22997, 10, -4 }, { -14386, 10, -4 }, { -10087, 10, -4 }, { -20277, 10, -4 }, { -2416, 10, -4 }, { -13942, 10, -4 }, { -6401, 10, -4 }, { 8802, 10, -4 }, { 92, 10, -3 }, { 6525, 10, -4 }, { 21482, 10, -4 }, { 16895, 10, -4 }, { 31858, 10, -4 }, { 29604, 10, -4 }, { 14247, 10, -4 }, { 427, 10, -4 }, { -8428, 10, -4 }, { -345, 10, -3 }, { -2001, 10, -4 }, { -8591, 10, -4 }, { -5676, 10, -4 }, { -12265, 10, -4 }, { -10806, 10, -4 }, { -3294, 10, -4 }, { -28977, 10, -4 }, { -9229, 10, -4 }, { -7288, 10, -4 }, { -13339, 10, -4 }, { -596, 10, -3 }, { 6572, 10, -4 }, { -104, 10, -2 }, { -28933, 10, -4 }, { -30144, 10, -4 }, { 41748, 10, -4 }, { 37815, 10, -4 }, { 16375, 10, -4 }, { -1873, 10, -3 }, { 15616, 10, -4 }, { 1993, 10, -4 }, { -9779, 10, -4 }, { -4489, 10, -4 }, { -16253, 10, -4 }, { -12706, 10, -4 } }, z { { 8573, 10, -4 }, { -1559, 10, -3 }, { -19584, 10, -4 }, { 5206, 10, -4 }, { 11662, 10, -4 }, { 2586, 10, -4 }, { -4506, 10, -4 }, { -5849, 10, -4 }, { 4846, 10, -4 }, { -10486, 10, -4 }, { -7362, 10, -4 }, { 2165, 10, -4 }, { 725, 10, -4 }, { 12829, 10, -4 }, { -935, 10, -4 }, { 20445, 10, -4 }, { -611, 10, -4 }, { -4132, 10, -4 }, { -3479, 10, -4 }, { -7003, 10, -4 }, { -669, 10, -3 }, { -3113, 10, -4 }, { 6, 10, -2 }, { 3101, 10, -4 }, { 1718, 10, -4 }, { 13865, 10, -4 }, { -9379, 10, -4 }, { 14914, 10, -4 }, { -8331, 10, -4 }, { 3816, 10, -4 }, { -18338, 10, -4 }, { -2108, 10, -4 }, { 9404, 10, -4 }, { -584, 10, -3 }, { 19835, 10, -4 }, { 24268, 10, -4 }, { 28855, 10, -4 }, { -19684, 10, -4 }, { -24779, 10, -4 }, { 11017, 10, -4 }, { -95, 10, -2 }, { -8961, 10, -4 }, { 8649, 10, -4 }, { 5924, 10, -4 }, { -5081, 10, -4 }, { 22604, 10, -4 }, { -18919, 10, -4 }, { 24432, 10, -4 }, { -17012, 10, -4 }, { 13936, 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 "0053B65C00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 969266, 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 { 86322, 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 { "10165383 225 17846211220673640648", "10411042 1 18335139760903512940", "12107183 9 18126865815454598129", "12166972 35 18272936024433374528", "12236239 1 18130233752967182107", "12422481 6 17989209214008061903", "12516196 113 18409446994460162985", "12596602 18 16415480458665987859", "12623949 98 17774731840301933358", "13150687 139 18046091465241442212", "13533116 47 18343022232951524249", "13540713 4 18126840500653448612", "13685833 64 18259984885923537227", "13862211 1 18334295357886060963", "14341114 328 15985098626305078770", "15183329 4 14634868622059714595", "15324884 4 17840848708933174116", "17492 89 17974568001388613330", "1813 80 18336272270807176869", "18222031 100 18410580573663009815", "19301679 30 18411992360443431193", "19377110 9 17775004613326482185", "1979834 28 18060143141269082638", "20028762 73 18341614836973501039", "21267235 1 18334859415476509096", "21279426 13 18186795869220854685", "21315764 119 15502643880989172171", "21682296 61 18408045091903138451", "21781051 124 16298681568173362531", "21792934 111 18411978058255303993", "22224240 67 18059847420381541538", "23522609 53 18048353052352365525", "23559900 14 16950848128181176905", "23569943 247 18124324800669788059", "3004659 81 17748831808495093670", "3383291 50 18113335327925664987", "3504750 166 18059573547628845807", "3663271 9 17060340725811753907", "4340502 62 16774078487851884014", "465052 167 18408325501079165038", "5104073 3 18200590272771136432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56456, 10, -2 }, { 1707, 10, -2 }, { 288, 10, -2 }, { 137, 10, -2 }, { 1654, 10, -2 }, { 18, 10, -1 }, { -17, 10, -2 }, { -12, 10, 0 }, { -539, 10, -2 }, { -24, 10, -1 }, { 116, 10, -2 }, { -103, 10, -2 }, { -51, 10, -2 }, { 102, 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 { 1245663, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2999, 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 "2010.05.05" }, value ivec { 4, 10, 16, 14, 9, 8, 12, 7, 6, 13, 11, 5, 3, 15, 2, 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 { "43", "1 -0.56", "10 0.28", "11 0.28", "12 0.42", "13 0.28", "14 0.28", "15 -0.14", "16 0.28", "17 0.08", "18 0.08", "19 0.09", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.47", "23 -0.01", "24 -0.07", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.08", "38 0.4", "39 0.4", "4 -0.68", "40 0.4", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.45", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "50 0.45", "6 -0.16", "7 -0.53", "8 -0.57", "9 -0.53" } }, { 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 { 42, 10, -1 } }, { 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 { "17", "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 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "6 1 10 11 12 13 14 rings", "6 15 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings", "6 6 17 19 22 23 24 rings" } } }, count { heavy-atom 30, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }