PC-Compounds ::= { { id { id cid 439546 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18 }, aid2 { 17, 35, 19, 36, 17, 19, 20, 37, 20, 11, 12, 26, 18, 21, 21, 38, 39, 21, 40, 41, 13, 17, 22, 14, 19, 23, 15, 24, 25, 16, 27, 28, 18, 29, 30, 20, 31, 32, 33, 34 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 17, bottom 13, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 14, bottom 19, below 23, parity any, 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 }, conformers { { x { { 1058, 10, -4 }, { 24843, 10, -4 }, { 7107, 10, -4 }, { 8767, 10, -4 }, { 58922, 10, -4 }, { 47798, 10, -4 }, { 5597, 10, -4 }, { -45271, 10, -4 }, { -64983, 10, -4 }, { -66582, 10, -4 }, { -2466, 10, -4 }, { 1853, 10, -3 }, { -17328, 10, -4 }, { 29186, 10, -4 }, { -22272, 10, -4 }, { 43014, 10, -4 }, { 2509, 10, -4 }, { -36972, 10, -4 }, { 16646, 10, -4 }, { 49995, 10, -4 }, { -581, 10, -2 }, { -1096, 10, -4 }, { 22134, 10, -4 }, { -19063, 10, -4 }, { -23161, 10, -4 }, { 6648, 10, -4 }, { 25592, 10, -4 }, { 30256, 10, -4 }, { -20792, 10, -4 }, { -16419, 10, -4 }, { 4221, 10, -3 }, { 49479, 10, -4 }, { -38366, 10, -4 }, { -39675, 10, -4 }, { 4177, 10, -4 }, { 23615, 10, -4 }, { 63343, 10, -4 }, { -75113, 10, -4 }, { -60274, 10, -4 }, { -76643, 10, -4 }, { -62989, 10, -4 } }, y { { 28154, 10, -4 }, { -15401, 10, -4 }, { 27652, 10, -4 }, { -24631, 10, -4 }, { -5237, 10, -4 }, { 12425, 10, -4 }, { 38, 10, -3 }, { -1843, 10, -4 }, { -899, 10, -3 }, { 4273, 10, -4 }, { 7656, 10, -4 }, { -3209, 10, -4 }, { 6547, 10, -4 }, { -5342, 10, -4 }, { -7992, 10, -4 }, { -9775, 10, -4 }, { 21992, 10, -4 }, { -9176, 10, -4 }, { -15524, 10, -4 }, { 39, 10, -3 }, { -2348, 10, -4 }, { 3624, 10, -4 }, { 4887, 10, -4 }, { 10943, 10, -4 }, { 12586, 10, -4 }, { 5872, 10, -4 }, { -12983, 10, -4 }, { 3923, 10, -4 }, { -12201, 10, -4 }, { -14088, 10, -4 }, { -19228, 10, -4 }, { -11562, 10, -4 }, { -5198, 10, -4 }, { -19805, 10, -4 }, { 37451, 10, -4 }, { -23364, 10, -4 }, { 1472, 10, -4 }, { -8683, 10, -4 }, { -14372, 10, -4 }, { 4012, 10, -4 }, { 9637, 10, -4 } }, z { { 12936, 10, -4 }, { 1657, 10, -3 }, { -8927, 10, -4 }, { 352, 10, -3 }, { 8223, 10, -4 }, { -752, 10, -4 }, { -8576, 10, -4 }, { 3299, 10, -4 }, { -8419, 10, -4 }, { 10048, 10, -4 }, { 1192, 10, -4 }, { -2952, 10, -4 }, { -2532, 10, -4 }, { -13833, 10, -4 }, { -238, 10, -3 }, { -8974, 10, -4 }, { 906, 10, -4 }, { -6274, 10, -4 }, { 5727, 10, -4 }, { -293, 10, -4 }, { 1489, 10, -4 }, { 11306, 10, -4 }, { 3523, 10, -4 }, { -12445, 10, -4 }, { 453, 10, -3 }, { -17098, 10, -4 }, { -2086, 10, -3 }, { -19631, 10, -4 }, { 7642, 10, -4 }, { -9355, 10, -4 }, { -3506, 10, -4 }, { -17643, 10, -4 }, { -16399, 10, -4 }, { -6302, 10, -4 }, { 12675, 10, -4 }, { 22166, 10, -4 }, { 13852, 10, -4 }, { -8849, 10, -4 }, { -15604, 10, -4 }, { 8801, 10, -4 }, { 17871, 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 "0006B4FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 325159, 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 { 71281, 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 { "11646440 116 18341342149208955011", "12236239 1 18060140942530591975", "12516196 113 18202001027825592965", "12553582 1 18339632378784784951", "13533116 47 18041275475014364178", "13899415 154 18342745142983441952", "14170010 4 18341048618507217169", "14787075 74 18338796827314978812", "15048467 5 16343702149324033930", "15527383 91 17846778524626757625", "17492 89 18047464526929925898", "17980427 26 17341516802431414781", "21033648 29 16056307324890074627", "21521721 280 18188499080686761040", "23402539 116 18342450470163113438", "23557571 272 18129674006415922204", "23559900 14 18189049958193858593", "3411729 13 18058158621644790568", "4340502 62 16805324396331436626", "4463277 17 18342178856235875421", "5486654 2 18409172134207984830", "59682541 35 18271519901239230058", "59755656 215 18262243227231637182", "7495541 125 16950856906809207509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37703, 10, -2 }, { 1376, 10, -2 }, { 223, 10, -2 }, { 111, 10, -2 }, { 1553, 10, -2 }, { 144, 10, -2 }, { -1, 10, -1 }, { -33, 10, -1 }, { -76, 10, -2 }, { -96, 10, -2 }, { -37, 10, -2 }, { -46, 10, -2 }, { -9, 10, -2 }, { -66, 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 { 736263, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 29, 58, 95, 109, 91, 93, 86, 39, 18, 36, 70, 116, 101, 103, 75, 57, 106, 28, 115, 71, 17, 13, 79, 110, 54, 84, 73, 38, 66, 89, 35, 63, 33, 113, 99, 42, 102, 119, 47, 41, 96, 120, 117, 10, 81, 87, 108, 69, 111, 7, 97, 82, 88, 19, 118, 74, 8, 123, 112, 64, 92, 32, 44, 83, 121, 31, 16, 122, 25, 27, 21, 104, 56, 20, 85, 77, 114, 107, 90, 4, 80, 62, 98, 14, 50, 67, 11, 59, 76, 65, 48, 24, 5, 26, 6, 12, 34, 53, 78, 61, 45, 15, 40, 94, 46, 55, 52, 100, 9, 2, 51, 49, 72, 105, 23, 43, 37, 22, 60, 3, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.65", "10 -0.85", "11 0.33", "12 0.33", "16 0.06", "17 0.66", "18 0.25", "19 0.66", "2 -0.65", "20 0.66", "21 0.55", "26 0.36", "3 -0.57", "35 0.5", "36 0.5", "37 0.5", "38 0.4", "39 0.4", "4 -0.57", "40 0.4", "41 0.4", "5 -0.65", "6 -0.57", "7 -0.9", "8 -0.7", "9 -0.85" } }, { 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 { 11, 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 { "14", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 9 donor", "3 1 3 17 anion", "3 2 4 19 anion", "3 5 6 20 anion", "4 8 9 10 21 cation" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }