PC-Compounds ::= { { id { id cid 6902581 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23 }, aid2 { 8, 9, 3, 6, 8, 16, 8, 15, 17, 22, 7, 9, 10, 11, 24, 12, 25, 13, 26, 14, 27, 14, 28, 29, 19, 31, 32, 17, 30, 18, 20, 33, 23, 34, 21, 35, 22, 36, 37, 38, 39 }, order { single, single, single, single, single, double, double, single, single, double, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 16, rtop 17, rbottom 30, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -27243, 10, -4 }, { -81, 10, -2 }, { -1201, 10, -4 }, { -30684, 10, -4 }, { 12882, 10, -4 }, { -2055, 10, -4 }, { 12489, 10, -4 }, { -21943, 10, -4 }, { -10657, 10, -4 }, { 18746, 10, -4 }, { 20061, 10, -4 }, { 32576, 10, -4 }, { 3389, 10, -3 }, { 40148, 10, -4 }, { -44486, 10, -4 }, { 2541, 10, -4 }, { 10161, 10, -4 }, { 13866, 10, -4 }, { -53688, 10, -4 }, { 21047, 10, -4 }, { 24151, 10, -4 }, { 19877, 10, -4 }, { -62377, 10, -4 }, { -8031, 10, -4 }, { 12982, 10, -4 }, { 15332, 10, -4 }, { 3745, 10, -3 }, { 39788, 10, -4 }, { 50916, 10, -4 }, { 128, 10, -4 }, { -46247, 10, -4 }, { -47375, 10, -4 }, { 11392, 10, -4 }, { -53313, 10, -4 }, { 2422, 10, -3 }, { 2974, 10, -3 }, { 22042, 10, -4 }, { -68835, 10, -4 }, { -63219, 10, -4 } }, y { { -24714, 10, -4 }, { -8086, 10, -4 }, { 2953, 10, -4 }, { 944, 10, -4 }, { 25802, 10, -4 }, { -20368, 10, -4 }, { -2226, 10, -3 }, { -8329, 10, -4 }, { -30223, 10, -4 }, { -26335, 10, -4 }, { -1998, 10, -3 }, { -28128, 10, -4 }, { -21773, 10, -4 }, { -25848, 10, -4 }, { -3246, 10, -4 }, { 1036, 10, -3 }, { 22816, 10, -4 }, { 30296, 10, -4 }, { 8096, 10, -4 }, { 41953, 10, -4 }, { 45543, 10, -4 }, { 37202, 10, -4 }, { 13326, 10, -4 }, { -40393, 10, -4 }, { -28141, 10, -4 }, { -16791, 10, -4 }, { -31296, 10, -4 }, { -19992, 10, -4 }, { -27241, 10, -4 }, { 7652, 10, -4 }, { -6348, 10, -4 }, { -11303, 10, -4 }, { 27393, 10, -4 }, { 12206, 10, -4 }, { 48226, 10, -4 }, { 54583, 10, -4 }, { 39553, 10, -4 }, { 21529, 10, -4 }, { 9582, 10, -4 } }, z { { 3572, 10, -4 }, { -2119, 10, -4 }, { -5893, 10, -4 }, { -3016, 10, -4 }, { -10766, 10, -4 }, { 742, 10, -4 }, { 439, 10, -4 }, { -1121, 10, -4 }, { 3915, 10, -4 }, { -11343, 10, -4 }, { 11928, 10, -4 }, { -11635, 10, -4 }, { 11636, 10, -4 }, { -145, 10, -4 }, { -963, 10, -4 }, { 4027, 10, -4 }, { 2041, 10, -4 }, { 12968, 10, -4 }, { -4129, 10, -4 }, { 10538, 10, -4 }, { -2532, 10, -4 }, { -12738, 10, -4 }, { 4593, 10, -4 }, { 6484, 10, -4 }, { -20385, 10, -4 }, { 21186, 10, -4 }, { -20809, 10, -4 }, { 20581, 10, -4 }, { -372, 10, -4 }, { 14481, 10, -4 }, { 942, 10, -3 }, { -7837, 10, -4 }, { 23117, 10, -4 }, { -14187, 10, -4 }, { 18813, 10, -4 }, { -4662, 10, -4 }, { -23107, 10, -4 }, { 1652, 10, -4 }, { 14735, 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 "0069533500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755347, 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 { 35527, 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 { "10006869 2 17330546554530061297", "102385 1 18265897054452018275", "1100329 8 18410012113757580499", "11049842 53 17900552473325555284", "12293681 160 18117023029916969558", "12549972 3 17822591485540894739", "12788726 201 17974856064480918858", "12930653 34 17976261558358349567", "13140716 1 18192703677560042360", "133893 2 18048564261378666382", "13540713 4 18115027536930388275", "13590594 115 18123480384444888065", "13899415 154 18265906769519777099", "14020679 6 17894624885411034899", "14022347 108 18265055721518466562", "14466204 15 18048594816582917281", "14849402 71 18410303493155722545", "14955137 171 18267033764933625531", "15081414 286 18341048514910751673", "15210252 30 18336835173668879966", "15230672 131 17975980079841780132", "15475509 8 17842015298758759751", "15664445 248 18269563749473215278", "16988056 13 18265881472479396069", "17980427 23 18199726159342245174", "18785283 64 18335985341638484577", "20600515 1 18268994193780769710", "20642791 105 17466213142228601918", "20642791 178 18116995692539450192", "20642791 239 18044124356564234118", "21033648 29 17415255266886155643", "21285901 2 17700134292335519622", "21304253 13 18340763719908523057", "23366157 5 18115864264382073547", "23558518 356 18265319798089108651", "23559900 14 18342454854929063955", "23728640 28 16607443412402211154", "24771293 8 18200858596246802098", "266924 87 17835795679398077935", "283562 15 17832430791322290098", "3298306 158 18124605438094967148", "469060 322 17905617605107475904", "5939293 188 18411131433568732170", "6443956 14 18412543176307249592", "7399639 24 17699552668339139574", "81228 2 17980211785503615242", "9841814 1 18188481394069283523", "9981440 41 17979066416768067425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45725, 10, -2 }, { 852, 10, -2 }, { 656, 10, -2 }, { 115, 10, -2 }, { 16, 10, 0 }, { 657, 10, -2 }, { -1, 10, -2 }, { 34, 10, -2 }, { -6, 10, -2 }, { -848, 10, -2 }, { 0, 10, 0 }, { -91, 10, -2 }, { 23, 10, -2 }, { 19, 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 { 968367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2567, 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 { 1, 17, 19, 13, 15, 9, 3, 10, 7, 5, 16, 8, 2, 20, 6, 14, 11, 12, 18, 4, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.24", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.38", "16 0.3", "17 0.4", "18 -0.15", "19 -0.29", "2 -0.11", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.3", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.49", "30 0.06", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.7", "5 -0.62", "6 0.07", "7 0.03", "8 0.64", "9 -0.05" } }, { 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 { 5, 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 { "7", "1 23 hydrophobe", "1 3 acceptor", "1 5 acceptor", "3 2 4 8 cation", "5 1 2 6 8 9 rings", "6 5 17 18 20 21 22 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 23, 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 } } }