PC-Compounds ::= { { id { id cid 70021497 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 22, 22, 22, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 14, 11, 15, 12, 15, 16, 44, 13, 19, 20, 19, 21, 19, 22, 45, 20, 25, 23, 25, 27, 56, 57, 12, 13, 32, 14, 33, 34, 16, 35, 17, 18, 36, 37, 38, 39, 40, 41, 42, 43, 21, 23, 24, 46, 47, 48, 26, 49, 50, 51, 27, 28, 29, 30, 52, 31, 53, 31, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 5, bottom 11, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 35, 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 }, conformers { { x { { 22786, 10, -4 }, { -12383, 10, -4 }, { -2716, 10, -4 }, { 39709, 10, -4 }, { 1489, 10, -3 }, { 12672, 10, -4 }, { -6143, 10, -4 }, { 38065, 10, -4 }, { 48004, 10, -4 }, { -4859, 10, -3 }, { 366, 10, -4 }, { 3655, 10, -4 }, { 11465, 10, -4 }, { 18743, 10, -4 }, { -14392, 10, -4 }, { 25702, 10, -4 }, { -16733, 10, -4 }, { -26417, 10, -4 }, { 6621, 10, -4 }, { 26997, 10, -4 }, { 25413, 10, -4 }, { -15938, 10, -4 }, { 36478, 10, -4 }, { -22545, 10, -4 }, { 4808, 10, -3 }, { -29457, 10, -4 }, { -41996, 10, -4 }, { -23091, 10, -4 }, { -48171, 10, -4 }, { -29266, 10, -4 }, { -41806, 10, -4 }, { 146, 10, -4 }, { -345, 10, -4 }, { 8838, 10, -4 }, { 22082, 10, -4 }, { 23454, 10, -4 }, { 22767, 10, -4 }, { -25342, 10, -4 }, { -18292, 10, -4 }, { -8042, 10, -4 }, { -28048, 10, -4 }, { -3551, 10, -3 }, { -24878, 10, -4 }, { 43922, 10, -4 }, { -9587, 10, -4 }, { -11137, 10, -4 }, { -23396, 10, -4 }, { 36513, 10, -4 }, { -29622, 10, -4 }, { -14947, 10, -4 }, { 57466, 10, -4 }, { -13308, 10, -4 }, { -57937, 10, -4 }, { -24295, 10, -4 }, { -46603, 10, -4 }, { -57679, 10, -4 }, { -44505, 10, -4 } }, y { { -1758, 10, -3 }, { -13541, 10, -4 }, { -34731, 10, -4 }, { -28378, 10, -4 }, { 5566, 10, -4 }, { 27734, 10, -4 }, { 14298, 10, -4 }, { 3449, 10, -4 }, { 25285, 10, -4 }, { 19254, 10, -4 }, { -13723, 10, -4 }, { -28201, 10, -4 }, { -9017, 10, -4 }, { -28868, 10, -4 }, { -2681, 10, -3 }, { -27777, 10, -4 }, { -26211, 10, -4 }, { -3297, 10, -3 }, { 16332, 10, -4 }, { 10437, 10, -4 }, { 24197, 10, -4 }, { 24897, 10, -4 }, { 31687, 10, -4 }, { 29176, 10, -4 }, { 11763, 10, -4 }, { 17814, 10, -4 }, { 13293, 10, -4 }, { 1181, 10, -3 }, { 2768, 10, -4 }, { 1283, 10, -4 }, { -3238, 10, -4 }, { -8033, 10, -4 }, { -32433, 10, -4 }, { -973, 10, -3 }, { -37872, 10, -4 }, { -1823, 10, -3 }, { -35994, 10, -4 }, { -19895, 10, -4 }, { -3621, 10, -3 }, { -2192, 10, -3 }, { -43313, 10, -4 }, { -27152, 10, -4 }, { -33141, 10, -4 }, { -27636, 10, -4 }, { 4925, 10, -4 }, { 33521, 10, -4 }, { 2115, 10, -3 }, { 42485, 10, -4 }, { 37354, 10, -4 }, { 33517, 10, -4 }, { 6968, 10, -4 }, { 15191, 10, -4 }, { -863, 10, -4 }, { -3412, 10, -4 }, { -11448, 10, -4 }, { 15799, 10, -4 }, { 26957, 10, -4 } }, z { { 5761, 10, -4 }, { 5098, 10, -4 }, { 7582, 10, -4 }, { -13668, 10, -4 }, { 6139, 10, -4 }, { 5367, 10, -4 }, { 1201, 10, -3 }, { -822, 10, -4 }, { -5294, 10, -4 }, { 9164, 10, -4 }, { -1235, 10, -4 }, { -3441, 10, -4 }, { 814, 10, -3 }, { -2232, 10, -4 }, { 1019, 10, -3 }, { -15723, 10, -4 }, { 25222, 10, -4 }, { 3081, 10, -4 }, { 7968, 10, -4 }, { 2112, 10, -4 }, { 1698, 10, -4 }, { 14316, 10, -4 }, { -2181, 10, -4 }, { 1219, 10, -4 }, { -4433, 10, -4 }, { -5917, 10, -4 }, { -1811, 10, -4 }, { -16778, 10, -4 }, { -8566, 10, -4 }, { -23535, 10, -4 }, { -1943, 10, -3 }, { -10584, 10, -4 }, { -12709, 10, -4 }, { 18756, 10, -4 }, { 304, 10, -3 }, { -20593, 10, -4 }, { -22328, 10, -4 }, { 27654, 10, -4 }, { 29405, 10, -4 }, { 30324, 10, -4 }, { 6285, 10, -4 }, { 4925, 10, -4 }, { -7767, 10, -4 }, { -22399, 10, -4 }, { 13885, 10, -4 }, { 1909, 10, -3 }, { 21408, 10, -4 }, { -2899, 10, -4 }, { 3037, 10, -4 }, { -5421, 10, -4 }, { -6999, 10, -4 }, { -2009, 10, -3 }, { -5466, 10, -4 }, { -31972, 10, -4 }, { -24677, 10, -4 }, { 11963, 10, -4 }, { 1425, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042C717900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 911687, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 81921, 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 { "10577160 183 17894907474108737156", "1100329 8 18265051345278763658", "11578080 2 18116176465807949918", "12156800 1 17756747304557057239", "12422481 6 17753070555054220553", "12553582 1 17257930391004596425", "12788726 201 17345761781008654409", "13149001 5 18263939747428374078", "13402501 40 18119808264705429179", "14713325 29 18116998994683290962", "17349148 13 18268131103207320664", "17492 54 18044632395661449717", "17909252 39 17703495623835117438", "18603816 31 15695789668682343628", "20764821 26 18410865347148535234", "21634736 98 18055348041963237183", "22907989 373 18119258499848225124", "23566358 2 18411427219234009254", "238 59 17757225437401482173", "352729 6 18338797930916125000", "4280585 95 17764865797880114110", "437795 51 18335698326860779151", "4409770 3 18050002491644559272", "463206 1 18271242729250394504", "469060 322 16082478063710077703", "7237137 82 17901114328062172860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5846, 10, -1 }, { 861, 10, -2 }, { 506, 10, -2 }, { 17, 10, -1 }, { 69, 10, -2 }, { 23, 10, -1 }, { 17, 10, -2 }, { -504, 10, -2 }, { 328, 10, -2 }, { 167, 10, -2 }, { -86, 10, -2 }, { -145, 10, -2 }, { 67, 10, -2 }, { 103, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1279158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3133, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 129, 49, 78, 125, 102, 60, 57, 95, 144, 26, 28, 146, 42, 35, 132, 93, 63, 71, 138, 121, 111, 130, 12, 98, 62, 34, 116, 10, 86, 112, 145, 29, 77, 150, 81, 51, 100, 45, 108, 124, 105, 66, 101, 104, 17, 82, 68, 126, 96, 149, 39, 143, 141, 119, 142, 50, 11, 151, 73, 54, 90, 53, 103, 123, 18, 8, 115, 114, 41, 27, 140, 113, 106, 117, 74, 69, 24, 58, 99, 89, 61, 31, 139, 94, 21, 44, 97, 30, 127, 64, 84, 32, 47, 91, 36, 76, 107, 109, 147, 135, 136, 148, 55, 59, 67, 46, 15, 87, 131, 120, 52, 19, 79, 13, 33, 14, 134, 72, 152, 2, 92, 9, 23, 48, 88, 38, 118, 37, 133, 137, 25, 83, 5, 85, 70, 4, 110, 128, 3, 40, 16, 122, 20, 65, 43, 75, 6, 7, 22, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.56", "10 -0.9", "11 0.28", "12 0.28", "13 0.54", "14 0.28", "15 0.56", "16 0.28", "19 0.27", "2 -0.56", "20 0.11", "21 0.23", "22 0.37", "23 0.16", "24 0.14", "25 0.47", "26 -0.14", "27 0.1", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "31 -0.15", "4 -0.68", "44 0.4", "45 0.4", "48 0.15", "5 0.05", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.4", "6 -0.57", "7 -0.85", "8 -0.57", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "16", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 7 donor", "3 15 17 18 hydrophobe", "3 8 9 25 cation", "4 5 6 7 19 cation", "5 1 11 12 13 14 rings", "5 2 3 11 12 15 rings", "5 5 6 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 8 9 20 21 23 25 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }