PC-Compounds ::= { { id { id cid 3032915 }, 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 }, element { s, n, n, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 13, 14, 14, 14 }, aid2 { 12, 9, 12, 23, 10, 13, 24, 11, 13, 12, 14, 27, 7, 8, 15, 16, 9, 17, 18, 10, 19, 20, 21, 22, 11, 25, 26, 28, 29, 30 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 3687, 10, -3 }, { 23398, 10, -4 }, { -4, 10, 0 }, { -42893, 10, -4 }, { 39524, 10, -4 }, { -4615, 10, -4 }, { 7689, 10, -4 }, { -15782, 10, -4 }, { 18971, 10, -4 }, { -28053, 10, -4 }, { -29784, 10, -4 }, { 33322, 10, -4 }, { -48772, 10, -4 }, { 50127, 10, -4 }, { -1894, 10, -4 }, { -8243, 10, -4 }, { 11271, 10, -4 }, { 486, 10, -3 }, { -1833, 10, -3 }, { -12309, 10, -4 }, { 15392, 10, -4 }, { 27333, 10, -4 }, { 18769, 10, -4 }, { -42178, 10, -4 }, { -22495, 10, -4 }, { -59217, 10, -4 }, { 36193, 10, -4 }, { 53174, 10, -4 }, { 46404, 10, -4 }, { 58641, 10, -4 } }, y { { -22237, 10, -4 }, { -236, 10, -4 }, { 7427, 10, -4 }, { -14546, 10, -4 }, { 2719, 10, -4 }, { 7166, 10, -4 }, { 15836, 10, -4 }, { 9933, 10, -4 }, { 13433, 10, -4 }, { 1668, 10, -4 }, { -11692, 10, -4 }, { -5897, 10, -4 }, { -2816, 10, -4 }, { -759, 10, -4 }, { -3451, 10, -4 }, { 9144, 10, -4 }, { 13817, 10, -4 }, { 26424, 10, -4 }, { 20603, 10, -4 }, { 7583, 10, -4 }, { 15606, 10, -4 }, { 20234, 10, -4 }, { -6481, 10, -4 }, { 17308, 10, -4 }, { -19563, 10, -4 }, { -1064, 10, -4 }, { 12252, 10, -4 }, { 8288, 10, -4 }, { -8154, 10, -4 }, { -483, 10, -3 } }, z { { 4753, 10, -4 }, { 10875, 10, -4 }, { -1231, 10, -4 }, { 201, 10, -4 }, { -5915, 10, -4 }, { 3643, 10, -4 }, { 816, 10, -4 }, { -6472, 10, -4 }, { 10793, 10, -4 }, { -3556, 10, -4 }, { -2687, 10, -4 }, { 2964, 10, -4 }, { 1016, 10, -4 }, { -15199, 10, -4 }, { 3252, 10, -4 }, { 1381, 10, -3 }, { -9353, 10, -4 }, { 1179, 10, -4 }, { -6345, 10, -4 }, { -16609, 10, -4 }, { 20925, 10, -4 }, { 8942, 10, -4 }, { 17411, 10, -4 }, { -1135, 10, -4 }, { -3951, 10, -4 }, { 317, 10, -3 }, { -661, 10, -3 }, { -20517, 10, -4 }, { -22335, 10, -4 }, { -9684, 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 "002E475300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 106261, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30487, 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 { "11128504 68 17022625286138890908", "11543360 7 17675927586219308436", "12616999 72 18187083949545789474", "12670546 177 17458348567367114902", "13675066 3 16200428070067957745", "14123255 352 8286190652695162534", "14251710 61 18410852170426001275", "14252887 29 17203604883444852320", "14366163 111 16515402954200634620", "14576447 43 18335143077324757430", "14617045 38 18409175419520713291", "15239191 94 18341323465911293367", "15242433 33 18334295353131917247", "15527383 91 13542463138587703990", "17804303 29 18342738533455982517", "17834072 32 8790302470322944154", "17834072 8 18343579629886732509", "17834074 16 18411414050895681547", "18915474 69 18186520999212514518", "19782 4 11314310563797704620", "20281475 54 18337670823928052872", "20645477 70 17988639735403793244", "20871999 31 18113898230185740437", "2215653 11 18343013377134817061", "22169311 14 12967121723006406292", "22485316 2 18410851057834325112", "22950370 63 18409172090704293809", "235170 7 16660355961462856478", "23590187 173 11386360444053269942", "239999 70 18130791183518447364", "3004659 81 18115023001091197074", "328317 168 14201403810908345020", "351380 180 9799693688179127310", "351380 3 18202002127094881294", "42 15 14692574316478978684", "548570 60 8142087558830389895", "94968 8 18413951681204778786" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27204, 10, -2 }, { 1133, 10, -2 }, { 177, 10, -2 }, { 104, 10, -2 }, { 178, 10, -2 }, { 61, 10, -2 }, { -12, 10, -2 }, { 43, 10, -1 }, { -241, 10, -2 }, { -79, 10, -2 }, { 3, 10, -1 }, { -127, 10, -2 }, { -13, 10, -2 }, { -18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 525201, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1675, 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, 31, 7, 150, 56, 133, 126, 116, 67, 101, 41, 146, 14, 137, 147, 34, 78, 84, 118, 35, 128, 87, 119, 4, 139, 2, 66, 63, 52, 148, 16, 99, 73, 112, 9, 18, 107, 130, 141, 19, 125, 98, 115, 3, 32, 39, 50, 11, 40, 134, 48, 30, 71, 6, 138, 123, 13, 97, 144, 38, 111, 102, 17, 22, 120, 82, 57, 62, 54, 113, 15, 131, 10, 136, 83, 29, 122, 127, 109, 44, 80, 88, 59, 121, 25, 68, 143, 64, 145, 79, 61, 47, 142, 89, 92, 86, 53, 26, 105, 90, 8, 55, 104, 36, 58, 60, 69, 21, 76, 5, 46, 37, 81, 72, 49, 28, 51, 103, 12, 140, 114, 65, 117, 96, 23, 132, 110, 85, 100, 149, 45, 94, 77, 43, 42, 129, 124, 108, 20, 93, 33, 74, 75, 24, 106, 70, 135, 27, 91, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.38", "10 -0.33", "11 0.08", "12 0.5", "13 0.04", "14 0.3", "2 -0.73", "23 0.37", "24 0.27", "25 0.15", "26 0.15", "27 0.37", "3 0.03", "4 -0.57", "5 -0.73", "8 0.18", "9 0.3" } }, { 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 { 7, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 5 donor", "3 3 4 13 cation", "5 3 4 10 11 13 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }