PC-Compounds ::= { { id { id cid 56663535 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 2, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 3, 12, 21, 15, 25, 8, 10, 15, 9, 18, 19, 13, 25, 52, 12, 16, 11, 38, 39, 14, 40, 41, 13, 42, 43, 22, 44, 45, 23, 26, 17, 20, 46, 21, 27, 28, 47, 48, 29, 49, 50, 24, 25, 30, 24, 51, 31, 34, 53, 33, 54, 35, 55, 56, 57, 58, 59, 60, 61, 36, 62, 32, 63, 33, 37, 64, 65, 66, 67, 36, 68, 69, 70, 71, 72 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 12, bottom 21, below -1, 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 }, conformers { { x { { 34529, 10, -4 }, { 39514, 10, -4 }, { 3774, 10, -3 }, { -13931, 10, -4 }, { 21583, 10, -4 }, { -60967, 10, -4 }, { -20297, 10, -4 }, { 16225, 10, -4 }, { -48673, 10, -4 }, { 12022, 10, -4 }, { -44605, 10, -4 }, { 21322, 10, -4 }, { -31845, 10, -4 }, { 1604, 10, -4 }, { 35245, 10, -4 }, { 5066, 10, -4 }, { 45507, 10, -4 }, { -58224, 10, -4 }, { -67445, 10, -4 }, { -597, 10, -4 }, { 46515, 10, -4 }, { 15492, 10, -4 }, { -11273, 10, -4 }, { 4652, 10, -4 }, { -11979, 10, -4 }, { 4962, 10, -4 }, { 54852, 10, -4 }, { -71039, 10, -4 }, { -58625, 10, -4 }, { 56912, 10, -4 }, { -20792, 10, -4 }, { -17435, 10, -4 }, { -4558, 10, -4 }, { -15099, 10, -4 }, { 6511, 10, -3 }, { 66143, 10, -4 }, { -27611, 10, -4 }, { -40384, 10, -4 }, { -50061, 10, -4 }, { 17181, 10, -4 }, { 7944, 10, -4 }, { -52763, 10, -4 }, { -43176, 10, -4 }, { -32934, 10, -4 }, { -29944, 10, -4 }, { 1291, 10, -4 }, { -53976, 10, -4 }, { -50842, 10, -4 }, { -69499, 10, -4 }, { -77316, 10, -4 }, { 19193, 10, -4 }, { -18725, 10, -4 }, { 359, 10, -4 }, { 14991, 10, -4 }, { 54228, 10, -4 }, { -69057, 10, -4 }, { -75013, 10, -4 }, { -78802, 10, -4 }, { -63488, 10, -4 }, { -57278, 10, -4 }, { -48822, 10, -4 }, { 57998, 10, -4 }, { -30838, 10, -4 }, { -1789, 10, -4 }, { -15352, 10, -4 }, { -8111, 10, -4 }, { -25054, 10, -4 }, { 72324, 10, -4 }, { 74161, 10, -4 }, { -3366, 10, -3 }, { -3424, 10, -3 }, { -22885, 10, -4 } }, y { { 2987, 10, -4 }, { 21139, 10, -4 }, { -4042, 10, -4 }, { -3954, 10, -3 }, { 8132, 10, -4 }, { -9267, 10, -4 }, { -20521, 10, -4 }, { -2797, 10, -4 }, { -10174, 10, -4 }, { 16322, 10, -4 }, { -24707, 10, -4 }, { -6533, 10, -4 }, { -26309, 10, -4 }, { 22389, 10, -4 }, { 11153, 10, -4 }, { -9802, 10, -4 }, { 149, 10, -3 }, { -11341, 10, -4 }, { 3695, 10, -4 }, { -20435, 10, -4 }, { -275, 10, -3 }, { -1722, 10, -3 }, { 24971, 10, -4 }, { -24178, 10, -4 }, { -27601, 10, -4 }, { 25456, 10, -4 }, { -2809, 10, -4 }, { -11082, 10, -4 }, { 15081, 10, -4 }, { -11383, 10, -4 }, { 30621, 10, -4 }, { 33686, 10, -4 }, { 31103, 10, -4 }, { 21772, 10, -4 }, { -11477, 10, -4 }, { -1575, 10, -3 }, { 39719, 10, -4 }, { -4851, 10, -4 }, { -5532, 10, -4 }, { 24622, 10, -4 }, { 10211, 10, -4 }, { -29828, 10, -4 }, { -30013, 10, -4 }, { -21356, 10, -4 }, { -36939, 10, -4 }, { -744, 10, -3 }, { -21349, 10, -4 }, { -4416, 10, -4 }, { 5044, 10, -4 }, { 4173, 10, -4 }, { -20212, 10, -4 }, { -10632, 10, -4 }, { -32367, 10, -4 }, { 24122, 10, -4 }, { 504, 10, -4 }, { -14962, 10, -4 }, { -968, 10, -4 }, { -17407, 10, -4 }, { 24578, 10, -4 }, { 15237, 10, -4 }, { 1534, 10, -3 }, { -1486, 10, -3 }, { 32667, 10, -4 }, { 33533, 10, -4 }, { 10938, 10, -4 }, { 26341, 10, -4 }, { 25641, 10, -4 }, { -1485, 10, -3 }, { -22472, 10, -4 }, { 31847, 10, -4 }, { 46495, 10, -4 }, { 45595, 10, -4 } }, z { { -19601, 10, -4 }, { 16043, 10, -4 }, { -32451, 10, -4 }, { 1586, 10, -4 }, { 8633, 10, -4 }, { 1081, 10, -4 }, { 13225, 10, -4 }, { 993, 10, -4 }, { 8865, 10, -4 }, { 16121, 10, -4 }, { 11466, 10, -4 }, { -1162, 10, -3 }, { 19708, 10, -4 }, { 7173, 10, -4 }, { 10202, 10, -4 }, { 5984, 10, -4 }, { 5748, 10, -4 }, { -1315, 10, -3 }, { 3163, 10, -4 }, { -1062, 10, -4 }, { -7528, 10, -4 }, { -18648, 10, -4 }, { 11871, 10, -4 }, { -1335, 10, -3 }, { 4471, 10, -4 }, { -6014, 10, -4 }, { 1526, 10, -3 }, { -21306, 10, -4 }, { -1675, 10, -4 }, { -11193, 10, -4 }, { 3383, 10, -4 }, { -9804, 10, -4 }, { -14503, 10, -4 }, { 25949, 10, -4 }, { 11538, 10, -4 }, { -1675, 10, -4 }, { -18884, 10, -4 }, { 4034, 10, -4 }, { 18723, 10, -4 }, { 21095, 10, -4 }, { 24223, 10, -4 }, { 16726, 10, -4 }, { 1983, 10, -4 }, { 29414, 10, -4 }, { 21539, 10, -4 }, { 15879, 10, -4 }, { -14549, 10, -4 }, { -1735, 10, -3 }, { 13863, 10, -4 }, { -1556, 10, -4 }, { -2842, 10, -3 }, { 14852, 10, -4 }, { -19062, 10, -4 }, { -9912, 10, -4 }, { 25596, 10, -4 }, { -31361, 10, -4 }, { -22582, 10, -4 }, { -16861, 10, -4 }, { 87, 10, -3 }, { -12524, 10, -4 }, { 3146, 10, -4 }, { -21431, 10, -4 }, { 7003, 10, -4 }, { -24728, 10, -4 }, { 27495, 10, -4 }, { 33034, 10, -4 }, { 28399, 10, -4 }, { 18922, 10, -4 }, { -4592, 10, -4 }, { -23494, 10, -4 }, { -13394, 10, -4 }, { -26826, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03609DEF00000001" }, { 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 { 1193107, 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 { 45692, 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 { "10190108 129 18338240366745950711", "10974685 15 17827352181446691933", "12422481 6 18201997776192471552", "12633046 712 17534062144779024683", "12788726 201 18115045085976433302", "13402501 40 18413669110937587233", "14040221 97 18197489839561827808", "14068700 675 18202283606688676393", "14117953 113 18334575720872365493", "14294032 229 18044665199862975460", "14747282 305 17828495665076543634", "15238133 3 18040719215981556323", "15328829 1 17022904536607424418", "15815584 197 18270139975271262615", "19319366 153 15535645435076808224", "20028762 73 17775849008038868822", "20764821 26 18190476037638646967", "21223535 225 18201158763955185393", "21792965 78 18193828255066013558", "22182313 1 17702961227636370902", "25223398 141 18187078404173753132", "4144715 1 17971196077987434659", "469060 322 18262531290334459637", "46939830 39 17530685437564623453", "6086070 43 18263070180261247547", "66674814 147 18409727387928041569" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73274, 10, -2 }, { 1535, 10, -2 }, { 447, 10, -2 }, { 231, 10, -2 }, { 592, 10, -2 }, { 179, 10, -2 }, { 59, 10, -2 }, { -705, 10, -2 }, { 182, 10, -2 }, { 461, 10, -2 }, { 15, 10, -2 }, { -28, 10, -2 }, { 31, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 155286, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4103, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 83, 109, 99, 126, 66, 54, 49, 46, 133, 111, 19, 16, 121, 105, 4, 25, 23, 92, 86, 112, 89, 131, 88, 115, 33, 51, 21, 38, 64, 100, 2, 56, 76, 138, 108, 43, 77, 94, 129, 40, 84, 140, 37, 98, 72, 113, 137, 65, 36, 74, 11, 97, 45, 107, 48, 71, 135, 75, 13, 117, 69, 32, 73, 78, 7, 31, 52, 104, 116, 61, 93, 5, 58, 29, 67, 114, 132, 15, 139, 125, 91, 60, 103, 41, 96, 81, 42, 85, 26, 128, 50, 30, 62, 123, 8, 35, 39, 122, 28, 24, 3, 130, 101, 90, 10, 118, 63, 44, 110, 59, 82, 14, 124, 106, 102, 119, 53, 127, 120, 12, 136, 95, 68, 22, 70, 27, 17, 9, 87, 20, 80, 18, 34, 57, 134, 6, 79, 47 } } } } }, 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 0.37", "10 0.44", "12 0.06", "13 0.3", "14 -0.14", "15 0.54", "16 -0.15", "17 0.09", "18 0.27", "19 0.27", "2 -0.57", "20 0.09", "21 0.06", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.54", "26 -0.15", "27 -0.15", "3 -0.5", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 0.14", "35 -0.15", "36 -0.15", "37 0.14", "4 -0.57", "46 0.15", "5 -0.48", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "6 -0.81", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.73", "8 0.12", "9 0.27" } }, { 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 { 102, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "6 14 23 26 31 32 33 rings", "6 17 21 27 30 35 36 rings", "6 8 12 16 20 22 24 rings", "7 1 5 8 12 15 17 21 rings" } } }, count { heavy-atom 37, 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 } } }