PC-Compounds ::= { { id { id cid 69668855 }, 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 { cl, cl, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 27, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35 }, aid2 { 34, 36, 9, 20, 21, 22, 23, 31, 13, 14, 17, 15, 16, 18, 18, 20, 21, 18, 26, 29, 28, 30, 56, 28, 29, 15, 37, 38, 16, 39, 40, 41, 42, 43, 44, 19, 45, 46, 47, 48, 49, 50, 51, 52, 53, 23, 24, 27, 26, 54, 26, 27, 28, 55, 57, 32, 33, 58, 59, 60, 34, 61, 35, 62, 36, 36, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single } }, 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 { { -80592, 10, -4 }, { -85289, 10, -4 }, { 71812, 10, -4 }, { 29614, 10, -4 }, { 11814, 10, -4 }, { 23864, 10, -4 }, { 46484, 10, -4 }, { 50984, 10, -4 }, { 66817, 10, -4 }, { -642, 10, -3 }, { -3386, 10, -3 }, { -29047, 10, -4 }, { 267, 10, -2 }, { 28302, 10, -4 }, { 41655, 10, -4 }, { 43292, 10, -4 }, { 9605, 10, -4 }, { 54833, 10, -4 }, { 5002, 10, -4 }, { 61619, 10, -4 }, { 38547, 10, -4 }, { 16208, 10, -4 }, { 7352, 10, -4 }, { 11477, 10, -4 }, { -10899, 10, -4 }, { -2054, 10, -4 }, { -6221, 10, -4 }, { -24337, 10, -4 }, { -19677, 10, -4 }, { -46106, 10, -4 }, { 2046, 10, -4 }, { -56244, 10, -4 }, { -48134, 10, -4 }, { -6841, 10, -3 }, { -60299, 10, -4 }, { -70437, 10, -4 }, { 2397, 10, -3 }, { 21051, 10, -4 }, { 22578, 10, -4 }, { 26425, 10, -4 }, { 4333, 10, -3 }, { 47299, 10, -4 }, { 48989, 10, -4 }, { 4633, 10, -3 }, { 7807, 10, -4 }, { 3491, 10, -4 }, { 11733, 10, -4 }, { 4016, 10, -4 }, { -4916, 10, -4 }, { 58565, 10, -4 }, { 65734, 10, -4 }, { 40411, 10, -4 }, { 34373, 10, -4 }, { 18191, 10, -4 }, { -13399, 10, -4 }, { -3261, 10, -3 }, { -23131, 10, -4 }, { 7358, 10, -4 }, { -2789, 10, -4 }, { -5173, 10, -4 }, { -54631, 10, -4 }, { -40346, 10, -4 }, { -61698, 10, -4 } }, y { { -1438, 10, -4 }, { 19558, 10, -4 }, { -8815, 10, -4 }, { -17089, 10, -4 }, { -8703, 10, -4 }, { 29589, 10, -4 }, { 13393, 10, -4 }, { -9632, 10, -4 }, { 4525, 10, -4 }, { -21644, 10, -4 }, { -9305, 10, -4 }, { -16594, 10, -4 }, { 25559, 10, -4 }, { 1916, 10, -3 }, { 23052, 10, -4 }, { 16509, 10, -4 }, { 32325, 10, -4 }, { 3295, 10, -4 }, { 43514, 10, -4 }, { -18001, 10, -4 }, { -14909, 10, -4 }, { -16095, 10, -4 }, { -11899, 10, -4 }, { -19337, 10, -4 }, { -14234, 10, -4 }, { -18484, 10, -4 }, { -10956, 10, -4 }, { -13507, 10, -4 }, { -20528, 10, -4 }, { -2536, 10, -4 }, { -4493, 10, -4 }, { -4855, 10, -4 }, { 6518, 10, -4 }, { 1876, 10, -4 }, { 1325, 10, -3 }, { 10929, 10, -4 }, { 33395, 10, -4 }, { 16529, 10, -4 }, { 9954, 10, -4 }, { 2239, 10, -3 }, { 19339, 10, -4 }, { 32401, 10, -4 }, { 25386, 10, -4 }, { 8424, 10, -4 }, { 35522, 10, -4 }, { 23378, 10, -4 }, { 52145, 10, -4 }, { 40255, 10, -4 }, { 46962, 10, -4 }, { -24177, 10, -4 }, { -24265, 10, -4 }, { -24579, 10, -4 }, { -8283, 10, -4 }, { -22962, 10, -4 }, { -7609, 10, -4 }, { -13834, 10, -4 }, { -23086, 10, -4 }, { -2398, 10, -4 }, { 4852, 10, -4 }, { -12439, 10, -4 }, { -11931, 10, -4 }, { 8606, 10, -4 }, { 20292, 10, -4 } }, z { { -22188, 10, -4 }, { 1982, 10, -4 }, { -8861, 10, -4 }, { -5803, 10, -4 }, { -25487, 10, -4 }, { 7655, 10, -4 }, { 163, 10, -3 }, { 214, 10, -4 }, { -6938, 10, -4 }, { 2509, 10, -3 }, { -333, 10, -3 }, { 18516, 10, -4 }, { -6197, 10, -4 }, { 1702, 10, -3 }, { -82, 10, -2 }, { 15535, 10, -4 }, { 9394, 10, -4 }, { -173, 10, -3 }, { 205, 10, -4 }, { -4467, 10, -4 }, { 5097, 10, -4 }, { -3165, 10, -4 }, { -13029, 10, -4 }, { 9583, 10, -4 }, { 2726, 10, -4 }, { 12773, 10, -4 }, { -10118, 10, -4 }, { 6287, 10, -4 }, { 27293, 10, -4 }, { -2203, 10, -4 }, { -34996, 10, -4 }, { -11499, 10, -4 }, { 8214, 10, -4 }, { -10378, 10, -4 }, { 9333, 10, -4 }, { 38, 10, -4 }, { -13333, 10, -4 }, { -8846, 10, -4 }, { 15433, 10, -4 }, { 27332, 10, -4 }, { -18382, 10, -4 }, { -7169, 10, -4 }, { 18566, 10, -4 }, { 22284, 10, -4 }, { 19732, 10, -4 }, { 7653, 10, -4 }, { 618, 10, -4 }, { -10194, 10, -4 }, { 3343, 10, -4 }, { -12965, 10, -4 }, { 3502, 10, -4 }, { 9932, 10, -4 }, { 12679, 10, -4 }, { 17339, 10, -4 }, { -17504, 10, -4 }, { -12343, 10, -4 }, { 37236, 10, -4 }, { -4434, 10, -3 }, { -31946, 10, -4 }, { -37173, 10, -4 }, { -19607, 10, -4 }, { 155, 10, -2 }, { 17497, 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 "04270FF700000002" }, { 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 { 1372754, 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 { 61075, 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 15791738490281122567", "10165383 225 17821449054621829766", "11136257 40 17416703353036850537", "11456790 92 18041556940778213112", "11578080 2 17969235592645786063", "12107698 1 18271802381043342417", "14040221 8 17203042969169938977", "15183329 4 18060420205329996761", "15320295 40 16272209661444959354", "18335252 114 18343013376544103223", "20554085 129 17458332036449735251", "21033648 29 18114180903906667946", "21133410 127 17466786404199015973", "21475661 188 18335979890892521568", "22122407 14 18342749540998174728", "23559900 14 17968099767512705598", "24893992 56 18260270755237250393", "249057 3 18201997746307737638", "2838139 119 18272934925401690305", "4144715 1 18117285967234335363", "58902169 19 18131344207122193631", "6009941 240 17895199956479381736", "6086070 43 18270970166372722430", "77296 10 18127688438376569311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69213, 10, -2 }, { 197, 10, -1 }, { 357, 10, -2 }, { 227, 10, -2 }, { 2441, 10, -2 }, { 36, 10, -1 }, { 6, 10, -1 }, { 557, 10, -2 }, { 563, 10, -2 }, { -28, 10, -1 }, { -128, 10, -2 }, { 108, 10, -2 }, { -109, 10, -2 }, { 67, 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 { 1475159, 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 { 3893, 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 { 2, 7, 29, 102, 128, 95, 55, 50, 78, 16, 61, 105, 103, 109, 69, 28, 58, 46, 18, 87, 122, 25, 104, 98, 94, 14, 27, 120, 96, 10, 53, 79, 88, 43, 56, 20, 92, 71, 26, 114, 111, 121, 116, 70, 36, 48, 68, 76, 107, 11, 40, 93, 97, 37, 117, 124, 22, 91, 100, 24, 126, 106, 75, 23, 45, 127, 57, 84, 125, 86, 54, 119, 85, 73, 112, 41, 60, 72, 65, 17, 51, 47, 49, 19, 44, 101, 77, 63, 108, 89, 82, 118, 115, 35, 123, 129, 34, 12, 80, 8, 74, 9, 21, 66, 81, 3, 39, 13, 38, 67, 32, 110, 42, 83, 30, 64, 90, 5, 4, 52, 33, 6, 59, 15, 62, 31, 113, 99, 1 } } } } }, 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 { "41", "1 -0.18", "10 -0.62", "11 -0.6", "12 -0.62", "13 0.27", "14 0.27", "15 0.37", "16 0.37", "17 0.27", "18 0.55", "2 -0.18", "20 0.65", "21 0.65", "22 0.08", "23 0.08", "24 -0.15", "26 0.31", "27 -0.15", "28 0.41", "29 0.47", "3 -0.22", "30 0.1", "31 0.28", "32 -0.15", "33 -0.15", "34 0.18", "35 -0.15", "36 0.18", "4 -0.36", "5 -0.36", "54 0.15", "55 0.15", "56 0.4", "57 0.15", "6 -0.81", "61 0.15", "62 0.15", "63 0.15", "7 -0.79", "8 -0.79", "9 -0.51" } }, { 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 { 98, 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 { "12", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "3 10 12 29 cation", "3 11 12 28 cation", "4 7 8 9 18 cation", "5 3 8 9 18 20 rings", "6 10 12 25 26 28 29 rings", "6 22 23 24 25 26 27 rings", "6 30 32 33 34 35 36 rings", "6 6 7 13 14 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }