PC-Compounds ::= { { id { id cid 24775979 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h }, charge { { aid 14, value -1 }, { aid 15, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 12, 13, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 9, 11, 14, 16, 10, 11, 15, 17, 28, 30, 29, 31, 24, 54, 25, 55, 26, 56, 27, 57, 32, 33, 34, 35, 40, 41, 30, 34, 36, 31, 35, 37, 34, 40, 60, 35, 41, 61, 26, 28, 42, 27, 29, 43, 30, 44, 31, 45, 32, 46, 33, 47, 48, 49, 50, 51, 52, 53, 38, 58, 39, 59, 40, 62, 41, 63 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 5, top 26, bottom 28, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 6, top 27, bottom 29, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 7, top 30, bottom 24, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 8, top 31, bottom 25, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 24, bottom 32, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 25, bottom 33, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 3, top 20, bottom 26, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 21, bottom 27, below 49, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -26565, 10, -4 }, { -30647, 10, -4 }, { -13062, 10, -4 }, { 15084, 10, -4 }, { 13059, 10, -4 }, { 119, 10, -3 }, { 18793, 10, -4 }, { 12948, 10, -4 }, { -20723, 10, -4 }, { -20365, 10, -4 }, { -26269, 10, -4 }, { -4224, 10, -4 }, { 44754, 10, -4 }, { -4101, 10, -3 }, { -44738, 10, -4 }, { -16639, 10, -4 }, { -27055, 10, -4 }, { -30625, 10, -4 }, { 533, 10, -2 }, { -11732, 10, -4 }, { 2967, 10, -3 }, { -17366, 10, -4 }, { 48989, 10, -4 }, { 9809, 10, -4 }, { -1249, 10, -4 }, { 8506, 10, -4 }, { 9626, 10, -4 }, { -4407, 10, -4 }, { 901, 10, -4 }, { -5201, 10, -4 }, { 21063, 10, -4 }, { -7281, 10, -4 }, { -644, 10, -3 }, { -10607, 10, -4 }, { 4133, 10, -3 }, { -19153, 10, -4 }, { 26535, 10, -4 }, { -25541, 10, -4 }, { 33935, 10, -4 }, { -24868, 10, -4 }, { 46273, 10, -4 }, { 17433, 10, -4 }, { -11266, 10, -4 }, { 8903, 10, -4 }, { 6261, 10, -4 }, { -7017, 10, -4 }, { -1898, 10, -4 }, { -4572, 10, -4 }, { 26987, 10, -4 }, { -685, 10, -4 }, { -5707, 10, -4 }, { -328, 10, -3 }, { -4374, 10, -4 }, { 13415, 10, -4 }, { -5814, 10, -4 }, { 16883, 10, -4 }, { 20355, 10, -4 }, { -19803, 10, -4 }, { 17567, 10, -4 }, { -16693, 10, -4 }, { 57412, 10, -4 }, { -31304, 10, -4 }, { 31175, 10, -4 } }, y { { 23461, 10, -4 }, { 29427, 10, -4 }, { -17583, 10, -4 }, { 21083, 10, -4 }, { -21988, 10, -4 }, { 13, 10, -3 }, { -29266, 10, -4 }, { -1455, 10, -3 }, { 9285, 10, -4 }, { 23478, 10, -4 }, { 20148, 10, -4 }, { -4953, 10, -3 }, { -6223, 10, -4 }, { 24718, 10, -4 }, { 25649, 10, -4 }, { 34519, 10, -4 }, { 43816, 10, -4 }, { -30508, 10, -4 }, { 1624, 10, -3 }, { -27643, 10, -4 }, { 10274, 10, -4 }, { -40038, 10, -4 }, { 4968, 10, -4 }, { -12672, 10, -4 }, { 4166, 10, -4 }, { -198, 10, -2 }, { -1113, 10, -4 }, { -7779, 10, -4 }, { 19216, 10, -4 }, { -26233, 10, -4 }, { 8463, 10, -4 }, { 5743, 10, -4 }, { 25696, 10, -4 }, { -39761, 10, -4 }, { 2375, 10, -4 }, { -17098, 10, -4 }, { 19784, 10, -4 }, { -17512, 10, -4 }, { 22142, 10, -4 }, { -29802, 10, -4 }, { 14321, 10, -4 }, { -4827, 10, -4 }, { 823, 10, -4 }, { -12484, 10, -4 }, { -343, 10, -4 }, { -7506, 10, -4 }, { 24195, 10, -4 }, { -36023, 10, -4 }, { 511, 10, -3 }, { 13338, 10, -4 }, { 5647, 10, -4 }, { 21541, 10, -4 }, { 3645, 10, -3 }, { -17048, 10, -4 }, { 4016, 10, -4 }, { -33893, 10, -4 }, { -17006, 10, -4 }, { -8031, 10, -4 }, { 25638, 10, -4 }, { -48647, 10, -4 }, { -593, 10, -4 }, { -9115, 10, -4 }, { 29642, 10, -4 } }, z { { 22525, 10, -4 }, { -6184, 10, -4 }, { 25748, 10, -4 }, { -25573, 10, -4 }, { 39794, 10, -4 }, { -41911, 10, -4 }, { 14144, 10, -4 }, { -2216, 10, -3 }, { 28235, 10, -4 }, { -17426, 10, -4 }, { 653, 10, -3 }, { 1453, 10, -4 }, { -17642, 10, -4 }, { 26854, 10, -4 }, { -10201, 10, -4 }, { 25387, 10, -4 }, { -3173, 10, -4 }, { -3119, 10, -3 }, { 21688, 10, -4 }, { 4688, 10, -4 }, { -10847, 10, -4 }, { -14795, 10, -4 }, { 1945, 10, -4 }, { 29479, 10, -4 }, { -28438, 10, -4 }, { 16186, 10, -4 }, { -19324, 10, -4 }, { 31884, 10, -4 }, { -27586, 10, -4 }, { 1739, 10, -3 }, { -22188, 10, -4 }, { 25499, 10, -4 }, { -15924, 10, -4 }, { -2525, 10, -4 }, { -9498, 10, -4 }, { -506, 10, -4 }, { -1206, 10, -4 }, { -12216, 10, -4 }, { 9649, 10, -4 }, { -20376, 10, -4 }, { 11811, 10, -4 }, { 29486, 10, -4 }, { -25801, 10, -4 }, { 8103, 10, -4 }, { -8954, 10, -4 }, { 42524, 10, -4 }, { -36939, 10, -4 }, { 22294, 10, -4 }, { -30787, 10, -4 }, { 29828, 10, -4 }, { 14687, 10, -4 }, { -6323, 10, -4 }, { -15696, 10, -4 }, { 48163, 10, -4 }, { -47426, 10, -4 }, { 5808, 10, -4 }, { -1636, 10, -3 }, { 5314, 10, -4 }, { -2604, 10, -4 }, { -20151, 10, -4 }, { 3121, 10, -4 }, { -15905, 10, -4 }, { 16958, 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 "017A0D2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 896892, 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 { 121876, 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 { "11427363 43 17680976706685650160", "12156800 1 17911480407470785987", "12788726 201 17971198264046400356", "27425 322 17989206993131123441", "3027735 51 16953338457134566654", "3493558 16 18201425970164510710", "35225 105 18191616174486947400", "469060 322 13470413244592688078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73176, 10, -2 }, { 69, 10, -1 }, { 572, 10, -2 }, { 466, 10, -2 }, { 833, 10, -2 }, { 127, 10, -2 }, { -62, 10, -2 }, { -336, 10, -2 }, { -5, 10, -1 }, { -649, 10, -2 }, { -33, 10, -2 }, { -94, 10, -2 }, { 27, 10, -2 }, { -221, 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 { 1525652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4168, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 110, 157, 16, 104, 124, 76, 14, 74, 108, 95, 56, 112, 2, 156, 149, 48, 32, 97, 117, 102, 153, 28, 10, 15, 7, 3, 129, 103, 20, 139, 137, 13, 152, 131, 142, 9, 135, 132, 47, 60, 86, 50, 73, 133, 63, 138, 90, 120, 68, 42, 126, 39, 6, 122, 71, 36, 121, 82, 75, 78, 62, 116, 145, 55, 41, 105, 80, 69, 130, 17, 79, 67, 92, 70, 144, 49, 35, 18, 66, 94, 83, 64, 52, 46, 19, 143, 65, 141, 109, 107, 58, 57, 151, 100, 51, 146, 23, 85, 26, 33, 123, 96, 30, 87, 125, 45, 128, 61, 155, 59, 106, 136, 31, 93, 29, 21, 99, 44, 89, 24, 134, 147, 5, 148, 111, 150, 114, 119, 113, 140, 72, 11, 25, 84, 88, 40, 38, 27, 91, 118, 53, 115, 37, 8, 154, 101, 34, 77, 43, 54, 22, 12, 127, 4, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 1.44", "10 -0.55", "11 -0.54", "12 -0.57", "13 -0.57", "14 -0.95", "15 -0.95", "16 -0.95", "17 -0.95", "18 -0.57", "19 -0.57", "2 1.44", "20 -0.47", "21 -0.47", "22 -0.49", "23 -0.49", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.58", "31 0.58", "32 0.28", "33 0.28", "34 0.69", "35 0.69", "36 -0.04", "37 -0.04", "38 -0.14", "39 -0.14", "4 -0.56", "40 0.62", "41 0.62", "5 -0.68", "54 0.4", "55 0.4", "56 0.4", "57 0.4", "58 0.15", "59 0.15", "6 -0.68", "60 0.37", "61 0.37", "62 0.15", "63 0.15", "7 -0.68", "8 -0.68", "9 -0.55" } }, { 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 { 12, 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 { "24", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 22 donor", "1 23 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "5 3 24 26 28 30 rings", "5 4 25 27 29 31 rings", "6 20 22 34 36 38 40 rings", "6 21 23 35 37 39 41 rings" } } }, count { heavy-atom 41, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }