PC-Compounds ::= { { id { id cid 40488837 }, 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, 51, 52, 53, 54 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 41, 42, 16, 43, 17, 44, 20, 45, 46, 19, 21, 47, 48, 22, 49, 50, 21, 51, 52, 23, 53, 54 }, order { single, single, single, double, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity clockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 12, rtop 14, rbottom 37, parity same, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 17, rbottom 44, parity same, type planar }, planar { left 20, ltop 17, lbottom 51, right 21, rtop 18, rbottom 52, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -2025, 10, -3 }, { 48862, 10, -4 }, { 34444, 10, -4 }, { -23034, 10, -4 }, { -10149, 10, -4 }, { -33991, 10, -4 }, { -8255, 10, -4 }, { -3219, 10, -3 }, { -43291, 10, -4 }, { 3507, 10, -4 }, { -41429, 10, -4 }, { 10218, 10, -4 }, { -52471, 10, -4 }, { 6801, 10, -4 }, { 18275, 10, -4 }, { 17621, 10, -4 }, { 5331, 10, -4 }, { 9085, 10, -4 }, { 18608, 10, -4 }, { 8866, 10, -4 }, { 10538, 10, -4 }, { 33337, 10, -4 }, { 39568, 10, -4 }, { -22921, 10, -4 }, { -1091, 10, -4 }, { -35324, 10, -4 }, { -43396, 10, -4 }, { -7209, 10, -4 }, { -17092, 10, -4 }, { -31911, 10, -4 }, { -22514, 10, -4 }, { -43367, 10, -4 }, { -5301, 10, -3 }, { 6572, 10, -4 }, { -31809, 10, -4 }, { -41076, 10, -4 }, { 18504, 10, -4 }, { -62201, 10, -4 }, { -52917, 10, -4 }, { -50923, 10, -4 }, { 5141, 10, -4 }, { -2723, 10, -4 }, { 27538, 10, -4 }, { 26373, 10, -4 }, { -1116, 10, -4 }, { -743, 10, -4 }, { -1186, 10, -4 }, { 10702, 10, -4 }, { 1714, 10, -3 }, { 15849, 10, -4 }, { 10094, 10, -4 }, { 12742, 10, -4 }, { 39192, 10, -4 }, { 34943, 10, -4 } }, y { { 34188, 10, -4 }, { -6157, 10, -4 }, { 10797, 10, -4 }, { 21043, 10, -4 }, { 24221, 10, -4 }, { 13987, 10, -4 }, { 20373, 10, -4 }, { -134, 10, -3 }, { -8563, 10, -4 }, { 26928, 10, -4 }, { -23729, 10, -4 }, { 21557, 10, -4 }, { -30906, 10, -4 }, { 8307, 10, -4 }, { -1325, 10, -4 }, { -13139, 10, -4 }, { -18176, 10, -4 }, { -9966, 10, -4 }, { -6484, 10, -4 }, { -27746, 10, -4 }, { -24072, 10, -4 }, { -9122, 10, -4 }, { -676, 10, -4 }, { 19494, 10, -4 }, { 2457, 10, -3 }, { 17553, 10, -4 }, { 16345, 10, -4 }, { 9541, 10, -4 }, { 22983, 10, -4 }, { -4908, 10, -4 }, { -3943, 10, -4 }, { -5168, 10, -4 }, { -5911, 10, -4 }, { 36709, 10, -4 }, { -26393, 10, -4 }, { -27082, 10, -4 }, { 27145, 10, -4 }, { -28728, 10, -4 }, { -28023, 10, -4 }, { -41734, 10, -4 }, { 102, 10, -2 }, { 4194, 10, -4 }, { 1378, 10, -4 }, { -1959, 10, -3 }, { -10295, 10, -4 }, { -23708, 10, -4 }, { -8586, 10, -4 }, { -269, 10, -3 }, { 4028, 10, -4 }, { -12401, 10, -4 }, { -38219, 10, -4 }, { -31787, 10, -4 }, { -6995, 10, -4 }, { -19739, 10, -4 } }, z { { 10317, 10, -4 }, { 4335, 10, -4 }, { 9494, 10, -4 }, { 15307, 10, -4 }, { 8293, 10, -4 }, { 8266, 10, -4 }, { -6072, 10, -4 }, { 8225, 10, -4 }, { 581, 10, -4 }, { -12726, 10, -4 }, { 1046, 10, -4 }, { -23026, 10, -4 }, { -6083, 10, -4 }, { -29192, 10, -4 }, { -28324, 10, -4 }, { -21997, 10, -4 }, { -15006, 10, -4 }, { 13669, 10, -4 }, { 25185, 10, -4 }, { -4005, 10, -4 }, { 8785, 10, -4 }, { 22043, 10, -4 }, { 10886, 10, -4 }, { 26006, 10, -4 }, { 14184, 10, -4 }, { -2005, 10, -4 }, { 13408, 10, -4 }, { -6197, 10, -4 }, { -12002, 10, -4 }, { 18599, 10, -4 }, { 3809, 10, -4 }, { -9848, 10, -4 }, { 4916, 10, -4 }, { -9103, 10, -4 }, { -3491, 10, -4 }, { 1148, 10, -3 }, { -2731, 10, -3 }, { -1558, 10, -4 }, { -16636, 10, -4 }, { -5637, 10, -4 }, { -39892, 10, -4 }, { -25848, 10, -4 }, { -3334, 10, -3 }, { -22348, 10, -4 }, { -11151, 10, -4 }, { -22284, 10, -4 }, { 1725, 10, -3 }, { 5671, 10, -4 }, { 27948, 10, -4 }, { 34009, 10, -4 }, { -6646, 10, -4 }, { 1612, 10, -3 }, { 31081, 10, -4 }, { 19834, 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 "0269CF8500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 193137, 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 { 35577, 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 { "11112662 9 18341057401715597444", "11244481 83 17200800990701214944", "11578080 2 17130455435257776017", "12166972 35 17822564019088509611", "12633257 1 17687452473796350296", "14040221 299 17628358173190127054", "14081887 123 18270967834469179161", "14251751 93 15983669222761091524", "144659 178 18195245748433807414", "19026451 147 18266182914790564447", "23557571 272 18202569458352677491", "3052486 1 18410583880782754486", "445580 13 18113610201083615908", "469060 322 17096344229873403888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 792, 10, -2 }, { 4, 10, 0 }, { 297, 10, -2 }, { 57, 10, -1 }, { 94, 10, -2 }, { 139, 10, -2 }, { -541, 10, -2 }, { -258, 10, -2 }, { 317, 10, -2 }, { 3, 10, -1 }, { -273, 10, -2 }, { 45, 10, -2 }, { -214, 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 { 873684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2769, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 33, 58, 19, 84, 86, 88, 89, 85, 79, 9, 28, 4, 52, 71, 31, 25, 50, 80, 78, 53, 51, 57, 44, 56, 59, 39, 83, 27, 77, 26, 72, 23, 3, 70, 69, 10, 7, 32, 68, 82, 46, 43, 45, 63, 67, 87, 12, 64, 6, 48, 73, 24, 66, 40, 1, 81, 60, 42, 62, 49, 29, 36, 30, 41, 20, 16, 14, 21, 54, 38, 17, 55, 11, 75, 8, 90, 13, 61, 34, 2, 35, 76, 47, 22, 74, 65, 18, 15, 37 } } } } }, 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 -0.3", "10 -0.29", "12 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.9", "20 -0.29", "21 -0.29", "22 -0.11", "23 0.91", "24 0.1", "25 0.1", "3 -0.9", "34 0.15", "37 0.15", "4 -0.05", "43 0.15", "44 0.15", "5 -0.05", "51 0.15", "52 0.15", "6 0.09", "7 0.23" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }