PC-Compounds ::= { { id { id cid 70231913 }, 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 }, element { cl, o, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 29, 15, 22, 11, 16, 15, 16, 19, 13, 21, 16, 41, 42, 18, 22, 43, 23, 27, 28, 24, 28, 12, 13, 14, 15, 30, 31, 17, 32, 33, 34, 18, 35, 20, 36, 37, 38, 21, 39, 40, 24, 25, 26, 25, 44, 29, 45, 29, 46, 47 }, order { single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 12, bottom 13, below 14, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 90394, 10, -4 }, { -59301, 10, -4 }, { 19012, 10, -4 }, { -38795, 10, -4 }, { -47988, 10, -4 }, { -32831, 10, -4 }, { -38365, 10, -4 }, { 6603, 10, -4 }, { 52016, 10, -4 }, { 28822, 10, -4 }, { -41326, 10, -4 }, { -54699, 10, -4 }, { -29686, 10, -4 }, { -42849, 10, -4 }, { -54131, 10, -4 }, { -4164, 10, -3 }, { -16821, 10, -4 }, { -6523, 10, -4 }, { -48437, 10, -4 }, { -9363, 10, -4 }, { -22561, 10, -4 }, { 18102, 10, -4 }, { 53645, 10, -4 }, { 30293, 10, -4 }, { 4189, 10, -3 }, { 67031, 10, -4 }, { 64196, 10, -4 }, { 39615, 10, -4 }, { 73698, 10, -4 }, { -6292, 10, -3 }, { -57265, 10, -4 }, { -45085, 10, -4 }, { -3368, 10, -3 }, { -50929, 10, -4 }, { -14667, 10, -4 }, { -55505, 10, -4 }, { -51649, 10, -4 }, { -38518, 10, -4 }, { -2068, 10, -4 }, { -25316, 10, -4 }, { -33766, 10, -4 }, { -40565, 10, -4 }, { 7811, 10, -4 }, { 42701, 10, -4 }, { 71482, 10, -4 }, { 65082, 10, -4 }, { 39125, 10, -4 } }, y { { 10255, 10, -4 }, { -4338, 10, -4 }, { -2405, 10, -3 }, { 14283, 10, -4 }, { 14581, 10, -4 }, { -20716, 10, -4 }, { 34118, 10, -4 }, { -6573, 10, -4 }, { 9737, 10, -4 }, { 752, 10, -3 }, { -236, 10, -4 }, { -2914, 10, -4 }, { -8595, 10, -4 }, { -3626, 10, -4 }, { 2036, 10, -4 }, { 20783, 10, -4 }, { -3465, 10, -4 }, { -11279, 10, -4 }, { 21276, 10, -4 }, { -23806, 10, -4 }, { -28025, 10, -4 }, { -13001, 10, -4 }, { -2588, 10, -4 }, { -4868, 10, -4 }, { -10243, 10, -4 }, { -4259, 10, -4 }, { 15947, 10, -4 }, { 14572, 10, -4 }, { 7471, 10, -4 }, { 2425, 10, -4 }, { -1357, 10, -3 }, { -14254, 10, -4 }, { -135, 10, -3 }, { 2195, 10, -4 }, { 627, 10, -3 }, { 29607, 10, -4 }, { 14509, 10, -4 }, { 25205, 10, -4 }, { -30569, 10, -4 }, { -37713, 10, -4 }, { 38817, 10, -4 }, { 3978, 10, -3 }, { 2683, 10, -4 }, { -20023, 10, -4 }, { -12953, 10, -4 }, { 25798, 10, -4 }, { 2455, 10, -3 } }, z { { -2622, 10, -4 }, { -18192, 10, -4 }, { -7696, 10, -4 }, { 11694, 10, -4 }, { -1016, 10, -3 }, { 1579, 10, -4 }, { -94, 10, -4 }, { 2182, 10, -4 }, { 2865, 10, -4 }, { 5316, 10, -4 }, { 12249, 10, -4 }, { 5195, 10, -4 }, { 6673, 10, -4 }, { 2721, 10, -3 }, { -9039, 10, -4 }, { 795, 10, -4 }, { 7108, 10, -4 }, { 1986, 10, -4 }, { -23136, 10, -4 }, { -3339, 10, -4 }, { -3307, 10, -4 }, { -2488, 10, -4 }, { -3033, 10, -4 }, { -583, 10, -4 }, { -4785, 10, -4 }, { -5801, 10, -4 }, { 3896, 10, -4 }, { 6936, 10, -4 }, { -141, 10, -3 }, { 10143, 10, -4 }, { 5186, 10, -4 }, { 28695, 10, -4 }, { 32783, 10, -4 }, { 31797, 10, -4 }, { 1139, 10, -3 }, { -22491, 10, -4 }, { -31095, 10, -4 }, { -25571, 10, -4 }, { -7532, 10, -4 }, { -7345, 10, -4 }, { 7632, 10, -4 }, { -8202, 10, -4 }, { 6248, 10, -4 }, { -9391, 10, -4 }, { -10455, 10, -4 }, { 8285, 10, -4 }, { 11585, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042FA76900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 811405, 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 { 50853, 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 { "10 15 18260270767631639146", "100830 39 18410856581346760650", "10411042 1 17835804475792358251", "10554248 39 17775012280581278948", "10577160 183 17417805116150740030", "10670039 82 18412823573062799800", "10763959 59 18334575767937794052", "11089746 13 17132116857836409698", "12082328 90 15985110708053194774", "12166972 35 13398625074317826194", "12596602 18 16081378504563536560", "13782708 43 11095887043212409030", "13911987 19 18272645724005485319", "13941219 33 8142089788493293197", "14856354 85 15719399450972455242", "14950920 106 13696172681875081101", "15142383 8 18113896066656028364", "15183329 4 18273215296740526498", "15461852 350 17775004639317683030", "1577012 14 17417819409310991442", "17093844 174 16515402988628645737", "17780758 139 11818994063500802463", "18643901 69 13110956536192341493", "20281389 69 18408606963735210034", "21033648 144 18272094881132848783", "21033648 29 18041569035817717567", "21033650 10 14548470089234171931", "21150785 3 16630525154913514126", "21279426 13 18272098175989884806", "21315763 191 9655571946257575323", "21709351 56 18201155554965736398", "22288116 15 16415474991161603308", "22956985 138 16816045980003222731", "23081809 10 16774085033941387514", "23559900 14 17917146208274385330", "2838139 119 18343864411750741160", "335352 9 18202289126554393476", "4015057 19 17203041988645563578", "4169191 19 18343871004921062546", "437795 83 18342454807547890940", "4938544 92 16370720422804545759", "497634 4 17489870432507632329", "5372103 7 17387954414907279693", "59755656 215 18343589521518006254", "6328613 192 18334582386656451044", "9953998 17 11386360443874123686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55207, 10, -2 }, { 2147, 10, -2 }, { 265, 10, -2 }, { 144, 10, -2 }, { 3582, 10, -2 }, { 37, 10, -2 }, { 15, 10, -2 }, { 1068, 10, -2 }, { -255, 10, -2 }, { -289, 10, -2 }, { -63, 10, -2 }, { -318, 10, -2 }, { 35, 10, -2 }, { 161, 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 { 1206918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2995, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 91, 154, 185, 84, 203, 29, 48, 193, 190, 140, 106, 174, 63, 181, 96, 192, 120, 198, 132, 167, 183, 137, 28, 94, 44, 189, 34, 152, 102, 62, 175, 97, 75, 50, 155, 119, 191, 187, 121, 114, 201, 135, 156, 158, 80, 122, 128, 107, 164, 146, 138, 196, 133, 72, 199, 71, 87, 194, 151, 8, 109, 148, 43, 126, 177, 76, 79, 180, 179, 20, 188, 85, 17, 100, 101, 153, 14, 171, 141, 25, 159, 125, 45, 143, 182, 108, 41, 117, 195, 68, 78, 113, 53, 170, 184, 73, 178, 98, 99, 69, 111, 70, 144, 51, 95, 115, 4, 21, 66, 82, 150, 129, 22, 118, 105, 186, 112, 104, 40, 168, 124, 90, 165, 38, 52, 197, 202, 39, 88, 59, 163, 147, 57, 204, 160, 83, 89, 110, 93, 23, 116, 60, 10, 169, 19, 27, 54, 12, 136, 49, 9, 32, 77, 56, 162, 157, 58, 161, 24, 149, 200, 31, 139, 26, 35, 47, 86, 64, 55, 166, 173, 67, 65, 61, 172, 81, 142, 127, 145, 18, 131, 1, 37, 92, 15, 134, 130, 103, 176, 7, 6, 123, 13, 33, 36, 74, 30, 3, 46, 11, 16, 5, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.12", "10 -0.62", "11 0.39", "12 0.06", "13 0.17", "15 0.57", "16 0.56", "17 -0.15", "18 0.12", "19 0.3", "2 -0.57", "20 -0.15", "21 0.16", "22 0.62", "23 -0.2", "24 0.19", "25 -0.11", "26 -0.15", "27 -0.3", "28 0.4", "29 0.12", "3 -0.57", "35 0.15", "39 0.15", "4 -0.7", "40 0.15", "41 0.4", "42 0.4", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.06", "5 -0.42", "6 -0.62", "7 -0.85", "8 -0.55", "9 0.29" } }, { 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 { 46, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 9 10 28 cation", "5 9 23 26 27 29 rings", "6 4 5 11 12 15 16 rings", "6 6 13 17 18 20 21 rings", "6 9 10 23 24 25 28 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }