PC-Compounds ::= { { id { id cid 60580345 }, 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 }, element { s, o, o, o, 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, 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, 1, 1, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 2, 3, 7, 21, 27, 9, 10, 13, 11, 12, 14, 25, 26, 18, 27, 59, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 15, 42, 43, 44, 45, 46, 16, 17, 18, 47, 19, 48, 20, 20, 49, 50, 28, 29, 23, 24, 51, 52, 30, 31, 27, 57, 58, 32, 53, 54, 33, 55, 56, 30, 60, 31, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { double, 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 22463, 10, -4 }, { 24204, 10, -4 }, { 27661, 10, -4 }, { 29987, 10, -4 }, { -3746, 10, -3 }, { -53391, 10, -4 }, { 564, 10, -3 }, { 13504, 10, -4 }, { -41376, 10, -4 }, { -47473, 10, -4 }, { -43382, 10, -4 }, { -49492, 10, -4 }, { -35556, 10, -4 }, { -55274, 10, -4 }, { -22449, 10, -4 }, { -10549, 10, -4 }, { -22203, 10, -4 }, { 1596, 10, -4 }, { -10057, 10, -4 }, { 1844, 10, -4 }, { 29609, 10, -4 }, { 47128, 10, -4 }, { 4098, 10, -3 }, { 36929, 10, -4 }, { 1777, 10, -4 }, { -2308, 10, -4 }, { 26535, 10, -4 }, { 34127, 10, -4 }, { 30776, 10, -4 }, { 39811, 10, -4 }, { 36461, 10, -4 }, { -12202, 10, -4 }, { -7862, 10, -4 }, { -3358, 10, -3 }, { -50597, 10, -4 }, { -57061, 10, -4 }, { -4413, 10, -3 }, { -338, 10, -2 }, { -46728, 10, -4 }, { -57355, 10, -4 }, { -40285, 10, -4 }, { -35341, 10, -4 }, { -43949, 10, -4 }, { -5862, 10, -3 }, { -63072, 10, -4 }, { -46085, 10, -4 }, { -1076, 10, -3 }, { -31398, 10, -4 }, { -9878, 10, -4 }, { 10836, 10, -4 }, { 54799, 10, -4 }, { 52476, 10, -4 }, { 2304, 10, -4 }, { 8637, 10, -4 }, { 3959, 10, -4 }, { -10446, 10, -4 }, { 42019, 10, -4 }, { 32163, 10, -4 }, { 12411, 10, -4 }, { 33283, 10, -4 }, { 27348, 10, -4 }, { 43267, 10, -4 }, { 37372, 10, -4 }, { -14633, 10, -4 }, { -12986, 10, -4 }, { -1989, 10, -3 }, { -1383, 10, -3 }, { -14325, 10, -4 }, { 28, 10, -4 } }, y { { -3509, 10, -3 }, { -37311, 10, -4 }, { -45091, 10, -4 }, { 36085, 10, -4 }, { 9888, 10, -4 }, { -1403, 10, -3 }, { -32692, 10, -4 }, { 2868, 10, -3 }, { 504, 10, -3 }, { 6022, 10, -4 }, { -10154, 10, -4 }, { -9169, 10, -4 }, { 24379, 10, -4 }, { -28524, 10, -4 }, { 28263, 10, -4 }, { 26675, 10, -4 }, { 33419, 10, -4 }, { 30242, 10, -4 }, { 36986, 10, -4 }, { 354, 10, -2 }, { -19681, 10, -4 }, { 18282, 10, -4 }, { 4956, 10, -4 }, { 28571, 10, -4 }, { -29089, 10, -4 }, { -25243, 10, -4 }, { 31697, 10, -4 }, { -17281, 10, -4 }, { -9762, 10, -4 }, { -4963, 10, -4 }, { 2556, 10, -4 }, { -34169, 10, -4 }, { -34895, 10, -4 }, { 7223, 10, -4 }, { 9931, 10, -4 }, { 11025, 10, -4 }, { 9087, 10, -4 }, { -15133, 10, -4 }, { -13264, 10, -4 }, { -11547, 10, -4 }, { -14086, 10, -4 }, { 28267, 10, -4 }, { 2956, 10, -3 }, { -32043, 10, -4 }, { -31327, 10, -4 }, { -33885, 10, -4 }, { 22645, 10, -4 }, { 34699, 10, -4 }, { 40999, 10, -4 }, { 38398, 10, -4 }, { 16834, 10, -4 }, { 22177, 10, -4 }, { -18244, 10, -4 }, { -33804, 10, -4 }, { -17805, 10, -4 }, { -19503, 10, -4 }, { 37962, 10, -4 }, { 25016, 10, -4 }, { 24882, 10, -4 }, { -24837, 10, -4 }, { -11401, 10, -4 }, { -3197, 10, -4 }, { 10145, 10, -4 }, { -32572, 10, -4 }, { -449, 10, -2 }, { -29092, 10, -4 }, { -29491, 10, -4 }, { -42344, 10, -4 }, { -40273, 10, -4 } }, z { { -5062, 10, -4 }, { -19377, 10, -4 }, { 4202, 10, -4 }, { -7713, 10, -4 }, { 5453, 10, -4 }, { 2291, 10, -4 }, { -1807, 10, -4 }, { 7384, 10, -4 }, { -7838, 10, -4 }, { 15469, 10, -4 }, { -7726, 10, -4 }, { 15583, 10, -4 }, { 534, 10, -3 }, { 2409, 10, -4 }, { -966, 10, -4 }, { 6136, 10, -4 }, { -13925, 10, -4 }, { 279, 10, -4 }, { -19782, 10, -4 }, { -12679, 10, -4 }, { -1022, 10, -4 }, { 8962, 10, -4 }, { 5457, 10, -4 }, { 13875, 10, -4 }, { 12071, 10, -4 }, { -119, 10, -2 }, { 3223, 10, -4 }, { 11957, 10, -4 }, { -1076, 10, -3 }, { 15194, 10, -4 }, { -752, 10, -3 }, { 14971, 10, -4 }, { -22177, 10, -4 }, { -1522, 10, -3 }, { -11262, 10, -4 }, { 13543, 10, -4 }, { 25456, 10, -4 }, { -5807, 10, -4 }, { -17697, 10, -4 }, { 2285, 10, -3 }, { 19008, 10, -4 }, { 1562, 10, -3 }, { 5, 10, -2 }, { -7412, 10, -4 }, { 9576, 10, -4 }, { 5042, 10, -4 }, { 16238, 10, -4 }, { -19574, 10, -4 }, { -29874, 10, -4 }, { -17875, 10, -4 }, { 16676, 10, -4 }, { 2, 10, -2 }, { 1351, 10, -3 }, { 19182, 10, -4 }, { -16912, 10, -4 }, { -7403, 10, -4 }, { 16338, 10, -4 }, { 2308, 10, -3 }, { 1676, 10, -3 }, { 19715, 10, -4 }, { -20935, 10, -4 }, { 25345, 10, -4 }, { -15241, 10, -4 }, { 25528, 10, -4 }, { 1292, 10, -3 }, { 9101, 10, -4 }, { -29594, 10, -4 }, { -17413, 10, -4 }, { -27501, 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 "039C61F900000001" }, { 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 { 67938, 10, -3 } }, { 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 { "10928967 22 17901962845578614784", "11513181 2 18059862757166664191", "13122387 1 18411134731828919148", "13165053 182 14240584513166230535", "13561361 72 18337669724263476882", "1361 2 18338801246588387347", "15721738 15 16242913972618150477", "15968369 153 17769094892824676483", "19301679 30 18261968452862617225", "20764821 26 17903371638144156191", "20775438 99 17615080505485764037", "373842 8 18047475814008579803", "437795 96 18335691703504594901", "4394409 98 16239535190386229565", "445580 102 18051975814031018557", "463206 1 17690560780367891480", "50080093 196 18195518414543071203", "66674814 147 17906147892124598669", "86090 222 18340209712072010232" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64544, 10, -2 }, { 1065, 10, -2 }, { 735, 10, -2 }, { 178, 10, -2 }, { 828, 10, -2 }, { 98, 10, -2 }, { -38, 10, -2 }, { 157, 10, -2 }, { 369, 10, -2 }, { -209, 10, -2 }, { -196, 10, -2 }, { 17, 10, -2 }, { 44, 10, -2 }, { 14, 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 { 1321105, 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 { 3734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 61, 2, 59, 66, 51, 56, 156, 171, 170, 123, 169, 23, 168, 164, 62, 150, 85, 33, 192, 64, 94, 42, 126, 8, 77, 44, 124, 159, 36, 190, 103, 134, 182, 57, 172, 96, 179, 104, 95, 72, 155, 69, 29, 166, 109, 178, 73, 197, 39, 87, 31, 83, 144, 22, 24, 6, 101, 86, 189, 19, 132, 186, 17, 70, 181, 88, 174, 183, 120, 196, 49, 125, 160, 53, 9, 25, 3, 50, 78, 194, 161, 117, 127, 7, 81, 11, 52, 71, 118, 116, 149, 131, 157, 105, 89, 99, 191, 108, 175, 67, 147, 140, 141, 27, 20, 37, 80, 68, 139, 32, 163, 45, 129, 63, 93, 54, 14, 115, 107, 173, 16, 92, 12, 79, 137, 30, 133, 82, 48, 187, 158, 58, 165, 177, 153, 60, 55, 130, 102, 4, 10, 43, 167, 122, 138, 119, 145, 65, 142, 146, 113, 195, 188, 26, 114, 152, 74, 41, 35, 121, 76, 38, 46, 13, 5, 21, 110, 112, 15, 97, 128, 28, 193, 184, 154, 148, 47, 143, 176, 151, 91, 106, 111, 100, 136, 75, 34, 84, 180, 40, 185, 162, 135, 98, 18, 90 } } } } }, 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 { "40", "1 1.45", "10 0.27", "11 0.27", "12 0.27", "13 0.41", "14 0.27", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.01", "22 0.14", "23 -0.14", "24 0.06", "25 0.36", "26 0.36", "27 0.57", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "59 0.37", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.85", "8 -0.55", "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 { 122, 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 5 cation", "1 6 cation", "1 8 donor", "6 15 16 17 18 19 20 rings", "6 21 23 28 29 30 31 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 33, 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 } } }