PC-Compounds ::= { { id { id cid 70545282 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 26, 28, 27, 29, 8, 9, 10, 21, 22, 53, 6, 7, 11, 30, 8, 31, 32, 9, 33, 34, 35, 36, 37, 38, 12, 39, 40, 15, 16, 13, 41, 42, 14, 43, 44, 17, 45, 46, 19, 47, 20, 48, 18, 21, 22, 24, 23, 49, 23, 50, 51, 25, 52, 26, 54, 27, 55, 27, 56, 57, 58, 59, 60, 61 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 4293, 10, -4 }, { 16298, 10, -4 }, { -4885, 10, -4 }, { 47363, 10, -4 }, { -29747, 10, -4 }, { -15939, 10, -4 }, { -28375, 10, -4 }, { -5889, 10, -4 }, { -17884, 10, -4 }, { 5157, 10, -4 }, { -39821, 10, -4 }, { 19217, 10, -4 }, { 21537, 10, -4 }, { 35735, 10, -4 }, { -53231, 10, -4 }, { -35673, 10, -4 }, { 38346, 10, -4 }, { 30995, 10, -4 }, { -62495, 10, -4 }, { -44935, 10, -4 }, { 48342, 10, -4 }, { 36856, 10, -4 }, { -58346, 10, -4 }, { 19882, 10, -4 }, { 32141, 10, -4 }, { 15057, 10, -4 }, { 21108, 10, -4 }, { -1339, 10, -4 }, { 6232, 10, -4 }, { -33358, 10, -4 }, { -11733, 10, -4 }, { -16672, 10, -4 }, { -38016, 10, -4 }, { -25572, 10, -4 }, { 3716, 10, -4 }, { -8852, 10, -4 }, { -21372, 10, -4 }, { -1694, 10, -3 }, { 39, 10, -2 }, { 418, 10, -3 }, { 2109, 10, -3 }, { 26433, 10, -4 }, { 14074, 10, -4 }, { 20221, 10, -4 }, { 43035, 10, -4 }, { 37181, 10, -4 }, { -56595, 10, -4 }, { -25438, 10, -4 }, { -72938, 10, -4 }, { -4172, 10, -3 }, { 56062, 10, -4 }, { -65561, 10, -4 }, { 53464, 10, -4 }, { 15741, 10, -4 }, { 36894, 10, -4 }, { -9964, 10, -4 }, { 5673, 10, -4 }, { -5117, 10, -4 }, { 3322, 10, -4 }, { -2596, 10, -4 }, { 10097, 10, -4 } }, y { { 24723, 10, -4 }, { 40144, 10, -4 }, { -2774, 10, -3 }, { 2999, 10, -4 }, { -12937, 10, -4 }, { -7143, 10, -4 }, { -2339, 10, -3 }, { -18282, 10, -4 }, { -33949, 10, -4 }, { -37989, 10, -4 }, { -2134, 10, -4 }, { -32235, 10, -4 }, { -27227, 10, -4 }, { -21788, 10, -4 }, { -3735, 10, -4 }, { 9404, 10, -4 }, { -10033, 10, -4 }, { 2146, 10, -4 }, { 6203, 10, -4 }, { 19342, 10, -4 }, { -9205, 10, -4 }, { 10144, 10, -4 }, { 17741, 10, -4 }, { 7146, 10, -4 }, { 22943, 10, -4 }, { 19932, 10, -4 }, { 27693, 10, -4 }, { 16193, 10, -4 }, { 41037, 10, -4 }, { -18077, 10, -4 }, { -1325, 10, -4 }, { -402, 10, -4 }, { -2831, 10, -3 }, { -18497, 10, -4 }, { -13414, 10, -4 }, { -23438, 10, -4 }, { -39888, 10, -4 }, { -40767, 10, -4 }, { -4224, 10, -3 }, { -46339, 10, -4 }, { -24424, 10, -4 }, { -40217, 10, -4 }, { -19771, 10, -4 }, { -35588, 10, -4 }, { -29739, 10, -4 }, { -18623, 10, -4 }, { -12687, 10, -4 }, { 11025, 10, -4 }, { 4954, 10, -4 }, { 28304, 10, -4 }, { -16193, 10, -4 }, { 25473, 10, -4 }, { 6295, 10, -4 }, { 914, 10, -4 }, { 28948, 10, -4 }, { 21447, 10, -4 }, { 14466, 10, -4 }, { 6838, 10, -4 }, { 51528, 10, -4 }, { 3522, 10, -3 }, { 3753, 10, -3 } }, z { { 14424, 10, -4 }, { -5164, 10, -4 }, { -1816, 10, -4 }, { -11647, 10, -4 }, { -6517, 10, -4 }, { -9963, 10, -4 }, { 4662, 10, -4 }, { -13016, 10, -4 }, { 1081, 10, -4 }, { -4662, 10, -4 }, { -3079, 10, -4 }, { -3044, 10, -4 }, { 11229, 10, -4 }, { 12962, 10, -4 }, { -6566, 10, -4 }, { 3571, 10, -4 }, { 3895, 10, -4 }, { 3488, 10, -4 }, { -3403, 10, -4 }, { 6733, 10, -4 }, { -5521, 10, -4 }, { -6346, 10, -4 }, { 3246, 10, -4 }, { 10562, 10, -4 }, { -9471, 10, -4 }, { 7543, 10, -4 }, { -2324, 10, -4 }, { 24358, 10, -4 }, { -15214, 10, -4 }, { -15545, 10, -4 }, { -1702, 10, -4 }, { -18588, 10, -4 }, { 6447, 10, -4 }, { 14088, 10, -4 }, { -14985, 10, -4 }, { -22248, 10, -4 }, { -747, 10, -3 }, { 9622, 10, -4 }, { -14701, 10, -4 }, { 2403, 10, -4 }, { -10463, 10, -4 }, { -5216, 10, -4 }, { 14026, 10, -4 }, { 18218, 10, -4 }, { 11007, 10, -4 }, { 23362, 10, -4 }, { -11727, 10, -4 }, { 6703, 10, -4 }, { -611, 10, -3 }, { 1196, 10, -3 }, { -843, 10, -3 }, { 5722, 10, -4 }, { -18999, 10, -4 }, { 18363, 10, -4 }, { -17161, 10, -4 }, { 28592, 10, -4 }, { 32595, 10, -4 }, { 20112, 10, -4 }, { -16232, 10, -4 }, { -12372, 10, -4 }, { -24836, 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 "04346F8200000005" }, { 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 { 743381, 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 { 45768, 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 { "10439779 11 18195508510701239602", "10483366 6 18268446650735240278", "11059048 146 18121227733805295165", "11273773 38 18408609162220622861", "11513181 2 17129027066711165079", "11578080 2 14997431590040871980", "11828532 37 15840969166844273671", "12633257 1 18114729465266310994", "12786520 15 17459172118482589629", "12788726 201 17916874516916878208", "12925494 130 18408885149009623523", "13617811 41 17473249355638428687", "14117953 113 18123468276319832478", "151778 21 18335700593638270645", "15210252 30 18407764742197128004", "15238133 3 18411411796328378298", "15322687 12 18410570708360598763", "16760501 71 18410300177546270195", "16992727 255 18116449205501753996", "17921350 177 17700146670688943716", "19319366 153 17748543728138562274", "20465049 17 18410583902500417910", "21860390 5 18200593588296647559", "245318 6 18114478849966511757", "24893992 56 18412265000862090493", "3298306 158 18272085003039941807", "338550 245 18196938760158773793", "340366 18 18334859458632456077", "354706 35 17695893811052126357", "3680242 22 18267023851843041147", "463206 1 18335708221584727472", "474 4 18339920420824837975", "513532 50 17632291242689527102", "550186 83 17822839910433441440", "6287921 2 17466510426816308396", "8509985 295 18412539886240708807" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57511, 10, -2 }, { 1121, 10, -2 }, { 523, 10, -2 }, { 141, 10, -2 }, { 1276, 10, -2 }, { 33, 10, -2 }, { -44, 10, -2 }, { 235, 10, -2 }, { 97, 10, -2 }, { -23, 10, -1 }, { 72, 10, -2 }, { -54, 10, -2 }, { 61, 10, -2 }, { -139, 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 { 1227572, 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 { 3202, 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 { 5, 4, 185, 134, 26, 157, 135, 33, 58, 96, 151, 123, 148, 90, 201, 75, 2, 167, 161, 106, 131, 56, 192, 64, 60, 105, 74, 165, 140, 19, 93, 54, 87, 100, 18, 101, 225, 193, 213, 200, 224, 98, 103, 136, 132, 187, 129, 221, 184, 84, 77, 85, 76, 43, 117, 3, 126, 196, 202, 214, 195, 209, 203, 91, 116, 176, 177, 51, 6, 183, 197, 137, 30, 1, 32, 189, 147, 163, 150, 28, 219, 70, 118, 37, 62, 208, 130, 164, 139, 174, 92, 107, 128, 121, 181, 38, 71, 206, 188, 35, 112, 66, 61, 127, 111, 133, 217, 67, 57, 13, 215, 115, 102, 175, 114, 40, 65, 22, 72, 138, 172, 226, 149, 80, 223, 191, 82, 55, 205, 169, 125, 53, 198, 155, 69, 45, 199, 179, 39, 212, 109, 15, 180, 24, 143, 153, 210, 194, 113, 156, 73, 108, 124, 99, 146, 211, 222, 83, 9, 190, 49, 59, 52, 120, 144, 20, 27, 182, 7, 159, 110, 29, 17, 42, 122, 97, 186, 16, 12, 95, 8, 204, 41, 68, 207, 152, 142, 154, 14, 216, 141, 79, 88, 78, 173, 119, 44, 48, 34, 47, 36, 94, 166, 171, 11, 168, 104, 160, 23, 50, 46, 10, 220, 21, 25, 81, 89, 170, 145, 178, 162, 158, 218, 31, 86, 63 } } } } }, 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 { "33", "1 -0.36", "10 0.27", "11 -0.14", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.18", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.3", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 0.28", "29 0.28", "3 -0.81", "4 0.03", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "50 0.15", "51 0.15", "52 0.15", "53 0.27", "54 0.15", "55 0.15", "8 0.27", "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 { 92, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "5 4 17 18 21 22 rings", "6 11 15 16 19 20 23 rings", "6 18 22 24 25 26 27 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 29, 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 1 } } }