PC-Compounds ::= { { id { id cid 69872862 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 28, 29, 30, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 40 }, aid2 { 18, 25, 28, 33, 26, 36, 40, 12, 16, 53, 19, 20, 23, 21, 22, 26, 23, 31, 26, 32, 66, 27, 31, 41, 13, 17, 42, 14, 43, 44, 15, 45, 46, 16, 47, 48, 49, 50, 18, 51, 52, 54, 55, 21, 56, 57, 22, 58, 59, 60, 61, 62, 63, 24, 27, 29, 28, 30, 30, 29, 64, 65, 67, 34, 35, 36, 68, 69, 37, 70, 38, 71, 72, 73, 39, 74, 39, 75, 41, 76, 77, 78 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, triple, 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 17, below 42, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -51807, 10, -4 }, { -30274, 10, -4 }, { 51498, 10, -4 }, { -42178, 10, -4 }, { -75963, 10, -4 }, { 8698, 10, -4 }, { 32409, 10, -4 }, { -715, 10, -4 }, { 53597, 10, -4 }, { -2403, 10, -3 }, { 112583, 10, -4 }, { -66115, 10, -4 }, { -61167, 10, -4 }, { -55495, 10, -4 }, { -65524, 10, -4 }, { -70381, 10, -4 }, { -72481, 10, -4 }, { -6251, 10, -3 }, { 15473, 10, -4 }, { 17111, 10, -4 }, { 23679, 10, -4 }, { 25071, 10, -4 }, { -2516, 10, -4 }, { -14685, 10, -4 }, { -39526, 10, -4 }, { 46347, 10, -4 }, { -25479, 10, -4 }, { -28764, 10, -4 }, { -16317, 10, -4 }, { -37822, 10, -4 }, { -11729, 10, -4 }, { 65892, 10, -4 }, { -22306, 10, -4 }, { 72192, 10, -4 }, { 71694, 10, -4 }, { -29697, 10, -4 }, { 84296, 10, -4 }, { 83797, 10, -4 }, { 901, 10, -2 }, { -49462, 10, -4 }, { 102507, 10, -4 }, { -57624, 10, -4 }, { -69369, 10, -4 }, { -53243, 10, -4 }, { -52952, 10, -4 }, { -4621, 10, -3 }, { -74088, 10, -4 }, { -60928, 10, -4 }, { -62162, 10, -4 }, { -78123, 10, -4 }, { -81085, 10, -4 }, { -76219, 10, -4 }, { -79114, 10, -4 }, { -58951, 10, -4 }, { -67494, 10, -4 }, { 8131, 10, -4 }, { 22019, 10, -4 }, { 23921, 10, -4 }, { 10974, 10, -4 }, { 17071, 10, -4 }, { 29407, 10, -4 }, { 31549, 10, -4 }, { 18267, 10, -4 }, { -8018, 10, -4 }, { -46296, 10, -4 }, { 49847, 10, -4 }, { -10629, 10, -4 }, { -20454, 10, -4 }, { -1273, 10, -3 }, { 67776, 10, -4 }, { 67107, 10, -4 }, { -3159, 10, -3 }, { -23717, 10, -4 }, { 89088, 10, -4 }, { 88173, 10, -4 }, { -59091, 10, -4 }, { -5129, 10, -3 }, { -44041, 10, -4 } }, y { { 6288, 10, -4 }, { -1013, 10, -3 }, { 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18904, 10, -4 }, { 25555, 10, -4 }, { 32371, 10, -4 }, { 24771, 10, -4 }, { 14069, 10, -4 }, { 2767, 10, -4 }, { 1329, 10, -3 }, { 1101, 10, -4 }, { -3851, 10, -4 }, { 2523, 10, -4 }, { 31824, 10, -4 }, { 5793, 10, -4 }, { 60412, 10, -4 }, { -12371, 10, -4 }, { -20233, 10, -4 }, { -2347, 10, -4 }, { -7557, 10, -4 }, { -364, 10, -2 }, { -36888, 10, -4 }, { -14516, 10, -4 }, { -19305, 10, -4 }, { -36127, 10, -4 }, { -45424, 10, -4 }, { -44931, 10, -4 } }, z { { -10459, 10, -4 }, { -4191, 10, -4 }, { 21369, 10, -4 }, { -2238, 10, -3 }, { 5124, 10, -4 }, { 2877, 10, -4 }, { 8514, 10, -4 }, { -823, 10, -4 }, { -91, 10, -3 }, { -6526, 10, -4 }, { -3393, 10, -4 }, { 5185, 10, -4 }, { 19445, 10, -4 }, { 25887, 10, -4 }, { 24967, 10, -4 }, { 10624, 10, -4 }, { -816, 10, -4 }, { -1946, 10, -4 }, { 15771, 10, -4 }, { -8222, 10, -4 }, { 19572, 10, -4 }, { -3844, 10, -4 }, { -325, 10, -4 }, { -2787, 10, -4 }, { -7912, 10, -4 }, { 10462, 10, -4 }, { -5943, 10, -4 }, { -4777, 10, -4 }, { -2205, 10, -4 }, { -8471, 10, -4 }, { -3935, 10, -4 }, { -1423, 10, -4 }, { -13084, 10, -4 }, { -13684, 10, -4 }, { 10326, 10, -4 }, { -16381, 10, -4 }, { -14195, 10, -4 }, { 9814, 10, -4 }, { -2446, 10, -4 }, { -25892, 10, -4 }, { -2968, 10, -4 }, { -1042, 10, -4 }, { 25636, 10, -4 }, { 19511, 10, -4 }, { 36365, 10, -4 }, { 20784, 10, -4 }, { 31492, 10, -4 }, { 28626, 10, -4 }, { 4315, 10, -4 }, { 10487, 10, -4 }, { 5165, 10, -4 }, { -10867, 10, -4 }, { -4424, 10, -4 }, { 7879, 10, -4 }, { -6629, 10, -4 }, { 23678, 10, -4 }, { 15028, 10, -4 }, { -11296, 10, -4 }, { -16909, 10, -4 }, { 21661, 10, -4 }, { 28672, 10, -4 }, { -11945, 10, -4 }, { -1622, 10, -4 }, { 383, 10, -4 }, { -11019, 10, -4 }, { -9959, 10, -4 }, { -442, 10, -3 }, { -22359, 10, -4 }, { -8289, 10, -4 }, { -22912, 10, -4 }, { 2008, 10, -3 }, { -7169, 10, -4 }, { -23219, 10, -4 }, { -23827, 10, -4 }, { 19048, 10, -4 }, { -30058, 10, -4 }, { -17085, 10, -4 }, { -33477, 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 "042A2CDE00000001" }, { 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 { 1282617, 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 { 76308, 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 { "10952577 141 15358800212646310087", "11211813 15 9511467714722633703", "117089 54 18187933932089970979", "11756154 67 18409730668855937005", "12106331 60 18261945293338114354", "12422481 6 18128265682893326479", "12539747 164 18335707083661961577", "12758862 56 18411130346767771136", "13673619 4 18201996612805772952", "13690498 29 18336259064131258484", "13911987 19 15213307370476258456", "15274700 232 18410857621187854207", "19303781 99 18334852857277914910", "19611394 137 18261961842290341203", "20737093 207 17823969049943520978", "23569917 315 18198896093801522511", "2747138 104 18410570691402795632", "44880168 125 18130497626123460933", "54039377 194 18334300868228550054", "54728670 133 15840711751531181528", "563151 74 15339132242478517229", "57527293 21 17844809380774245909", "636775 72 10303807683708658635", "636775 8 18335143060113213670", "9896288 288 18340207367600394585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78542, 10, -2 }, { 3021, 10, -2 }, { 576, 10, -2 }, { 203, 10, -2 }, { 7188, 10, -2 }, { 263, 10, -2 }, { 46, 10, -2 }, { -401, 10, -1 }, { 267, 10, -2 }, { -773, 10, -2 }, { -95, 10, -2 }, { -245, 10, -2 }, { -202, 10, -2 }, { 3, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1669947, 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 { 4299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 39, 60, 51, 64, 57, 12, 49, 70, 7, 27, 50, 66, 68, 43, 11, 28, 18, 61, 40, 30, 47, 32, 48, 37, 53, 38, 22, 5, 16, 10, 52, 45, 8, 58, 42, 6, 67, 56, 46, 59, 15, 34, 26, 62, 14, 41, 55, 25, 21, 71, 63, 29, 35, 65, 13, 69, 9, 44, 31, 20, 54, 36, 4, 24, 23, 3, 17, 33, 2 } } } } }, 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 { "45", "1 -0.36", "10 -0.62", "11 -0.56", "12 0.27", "16 0.27", "18 0.28", "19 0.37", "2 -0.36", "20 0.37", "21 0.3", "22 0.3", "23 0.41", "25 0.08", "26 0.69", "27 0.31", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.47", "32 0.12", "33 0.28", "34 -0.15", "35 -0.15", "36 0.28", "37 -0.15", "38 -0.15", "39 0.07", "4 -0.56", "40 0.28", "41 0.48", "5 -0.9", "53 0.36", "6 -0.84", "64 0.15", "65 0.15", "66 0.37", "67 0.15", "7 -0.66", "70 0.15", "71 0.15", "74 0.15", "75 0.15", "8 -0.62", "9 -0.55" } }, { 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 { 144, 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 { "15", "1 1 acceptor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 9 donor", "3 6 8 23 cation", "3 8 10 31 cation", "6 24 25 27 28 29 30 rings", "6 32 34 35 37 38 39 rings", "6 5 12 13 14 15 16 rings", "6 6 7 19 20 21 22 rings", "6 8 10 23 24 27 31 rings" } } }, count { heavy-atom 41, 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 2 } } }