PC-Compounds ::= { { id { id cid 67775723 }, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, element { o, o, o, o, n, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 29, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 39, 39, 40, 40, 40, 41, 41, 41, 42, 43, 43, 43 }, aid2 { 23, 26, 24, 67, 25, 69, 39, 43, 13, 19, 50, 26, 30, 31, 27, 28, 68, 27, 29, 31, 33, 30, 42, 38, 42, 38, 83, 84, 15, 16, 17, 15, 16, 18, 44, 45, 46, 47, 48, 20, 21, 49, 22, 51, 52, 23, 53, 54, 55, 56, 57, 58, 59, 60, 27, 61, 62, 24, 63, 25, 64, 26, 65, 66, 29, 32, 34, 33, 70, 35, 71, 38, 37, 72, 36, 37, 39, 40, 41, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 85, 86, 87 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 23, above 1, top 24, bottom 19, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 23, bottom 25, below 64, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 24, bottom 26, below 65, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 6, bottom 25, below 66, parity clockwise, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, conformers { { x { { -923, 10, -3 }, { 1931, 10, -4 }, { -21175, 10, -4 }, { -13315, 10, -4 }, { 26912, 10, -4 }, { -27199, 10, -4 }, { 33833, 10, -4 }, { 22768, 10, -4 }, { -29643, 10, -4 }, { -50273, 10, -4 }, { -64984, 10, -4 }, { -5689, 10, -3 }, { 37344, 10, -4 }, { 472, 10, -2 }, { 47851, 10, -4 }, { 32962, 10, -4 }, { 42225, 10, -4 }, { 47955, 10, -4 }, { 14672, 10, -4 }, { 54418, 10, -4 }, { 46091, 10, -4 }, { 47362, 10, -4 }, { 2731, 10, -4 }, { -12, 10, -4 }, { -14682, 10, -4 }, { -2036, 10, -3 }, { 34445, 10, -4 }, { 20899, 10, -4 }, { 14192, 10, -4 }, { -40519, 10, -4 }, { -21088, 10, -4 }, { 1468, 10, -3 }, { -41826, 10, -4 }, { 463, 10, -4 }, { 1012, 10, -4 }, { -6213, 10, -4 }, { -5989, 10, -4 }, { -54641, 10, -4 }, { -18144, 10, -4 }, { 2594, 10, -4 }, { -12212, 10, -4 }, { -62199, 10, -4 }, { -23947, 10, -4 }, { 54624, 10, -4 }, { 44481, 10, -4 }, { 57609, 10, -4 }, { 30108, 10, -4 }, { 25147, 10, -4 }, { 34498, 10, -4 }, { 25021, 10, -4 }, { 3994, 10, -3 }, { 57433, 10, -4 }, { 12349, 10, -4 }, { 15498, 10, -4 }, { 62934, 10, -4 }, { 58048, 10, -4 }, { 51774, 10, -4 }, { 53604, 10, -4 }, { 37458, 10, -4 }, { 50246, 10, -4 }, { 48299, 10, -4 }, { 55853, 10, -4 }, { 381, 10, -3 }, { 6226, 10, -4 }, { -15539, 10, -4 }, { -27981, 10, -4 }, { -1182, 10, -4 }, { 41517, 10, -4 }, { -16316, 10, -4 }, { -10473, 10, -4 }, { 20564, 10, -4 }, { -5067, 10, -4 }, { -1661, 10, -3 }, { -23294, 10, -4 }, { -25508, 10, -4 }, { 10662, 10, -4 }, { 7048, 10, -4 }, { -3406, 10, -4 }, { -4348, 10, -4 }, { -19627, 10, -4 }, { -17211, 10, -4 }, { -70714, 10, -4 }, { -49188, 10, -4 }, { -66293, 10, -4 }, { -19741, 10, -4 }, { -31115, 10, -4 }, { -29019, 10, -4 } }, y { { 27725, 10, -4 }, { 23515, 10, -4 }, { 38131, 10, -4 }, { -25616, 10, -4 }, { 30346, 10, -4 }, { 17781, 10, -4 }, { -23017, 10, -4 }, { -15216, 10, -4 }, { -3538, 10, -4 }, { 25218, 10, -4 }, { 7069, 10, -4 }, { -14965, 10, -4 }, { 20031, 10, -4 }, { 8203, 10, -4 }, { 23138, 10, -4 }, { 8093, 10, -4 }, { 17162, 10, -4 }, { 5365, 10, -4 }, { 24898, 10, -4 }, { 7813, 10, -4 }, { 30015, 10, -4 }, { -9727, 10, -4 }, { 33657, 10, -4 }, { 35633, 10, -4 }, { 394, 10, -2 }, { 30547, 10, -4 }, { -15859, 10, -4 }, { -27279, 10, -4 }, { -22282, 10, -4 }, { 16058, 10, -4 }, { 5736, 10, -4 }, { -34844, 10, -4 }, { 2777, 10, -4 }, { -24889, 10, -4 }, { -37343, 10, -4 }, { -45388, 10, -4 }, { -32462, 10, -4 }, { -1648, 10, -4 }, { -37426, 10, -4 }, { -50357, 10, -4 }, { -58349, 10, -4 }, { 19773, 10, -4 }, { -17879, 10, -4 }, { 1969, 10, -4 }, { 29835, 10, -4 }, { 26806, 10, -4 }, { -743, 10, -4 }, { 10156, 10, -4 }, { 12071, 10, -4 }, { 341, 10, -2 }, { 1049, 10, -3 }, { 9168, 10, -4 }, { 1467, 10, -3 }, { 24384, 10, -4 }, { 11821, 10, -4 }, { 6257, 10, -4 }, { -2185, 10, -4 }, { 35752, 10, -4 }, { 3654, 10, -3 }, { 27677, 10, -4 }, { -11521, 10, -4 }, { -1474, 10, -3 }, { 43445, 10, -4 }, { 43356, 10, -4 }, { 49865, 10, -4 }, { 35875, 10, -4 }, { 24991, 10, -4 }, { -24832, 10, -4 }, { 43599, 10, -4 }, { 4197, 10, -4 }, { -38383, 10, -4 }, { -21129, 10, -4 }, { -34403, 10, -4 }, { -43611, 10, -4 }, { -34695, 10, -4 }, { -56946, 10, -4 }, { -42015, 10, -4 }, { -56107, 10, -4 }, { -64424, 10, -4 }, { -56085, 10, -4 }, { -64521, 10, -4 }, { 26477, 10, -4 }, { -21493, 10, -4 }, { -17941, 10, -4 }, { -8726, 10, -4 }, { -15143, 10, -4 }, { -23414, 10, -4 } }, z { { -15012, 10, -4 }, { 12483, 10, -4 }, { 17393, 10, -4 }, { -24329, 10, -4 }, { -7143, 10, -4 }, { -1776, 10, -4 }, { 8538, 10, -4 }, { 26166, 10, -4 }, { 4264, 10, -4 }, { -254, 10, -4 }, { 6806, 10, -4 }, { 11447, 10, -4 }, { -7225, 10, -4 }, { 7456, 10, -4 }, { 3639, 10, -4 }, { 1515, 10, -4 }, { -21123, 10, -4 }, { 22266, 10, -4 }, { -12856, 10, -4 }, { -20738, 10, -4 }, { -28569, 10, -4 }, { 24918, 10, -4 }, { -9535, 10, -4 }, { 5311, 10, -4 }, { 4939, 10, -4 }, { -6209, 10, -4 }, { 2017, 10, -3 }, { 6922, 10, -4 }, { 18051, 10, -4 }, { 703, 10, -4 }, { 499, 10, -4 }, { -3016, 10, -4 }, { 4434, 10, -4 }, { 19515, 10, -4 }, { -1399, 10, -4 }, { -11703, 10, -4 }, { 9658, 10, -4 }, { 7556, 10, -4 }, { -18016, 10, -4 }, { -23671, 10, -4 }, { -5378, 10, -4 }, { 3004, 10, -4 }, { -29701, 10, -4 }, { 2453, 10, -4 }, { 11676, 10, -4 }, { 332, 10, -4 }, { -4235, 10, -4 }, { 8931, 10, -4 }, { -27021, 10, -4 }, { 2136, 10, -4 }, { 27734, 10, -4 }, { 26267, 10, -4 }, { -9686, 10, -4 }, { -23783, 10, -4 }, { -15177, 10, -4 }, { -30983, 10, -4 }, { -17169, 10, -4 }, { -23034, 10, -4 }, { -30214, 10, -4 }, { -38433, 10, -4 }, { 35694, 10, -4 }, { 2011, 10, -3 }, { -14399, 10, -4 }, { 9907, 10, -4 }, { 173, 10, -3 }, { -12013, 10, -4 }, { 21575, 10, -4 }, { 2217, 10, -4 }, { 23799, 10, -4 }, { -838, 10, -4 }, { -11375, 10, -4 }, { 28063, 10, -4 }, { 10917, 10, -4 }, { -25483, 10, -4 }, { -10358, 10, -4 }, { -20248, 10, -4 }, { -29211, 10, -4 }, { -30828, 10, -4 }, { -744, 10, -4 }, { 2362, 10, -4 }, { -12934, 10, -4 }, { 2513, 10, -4 }, { 12001, 10, -4 }, { 13664, 10, -4 }, { -33951, 10, -4 }, { -2191, 10, -3 }, { -37663, 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 "040A2CEB0000000F" }, { 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 { 1252888, 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 { 11745, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10815517 723 18191562217820279338", "11285246 1 17689723381618991117", "11399939 17 17049382743246723129", "11513181 2 18341610374449389038", "12156800 1 17488732514654944879", "12202916 173 16028117813442763166", "12788726 201 17832149694587038246", "13165054 235 18188758462504721437", "140371 6 17977666412264944217", "14114206 34 17179710537152382436", "14395042 24 18120637275167267355", "14395042 70 17769409074541485347", "150020 26 17337579056033167691", "15264996 19 17900841640503627855", "15297060 5 18060410318331567146", "15351339 4 17182755101650183603", "15444296 7 18334007286382616962", "15781502 461 18040707057683444653", "15968369 153 17762904668177775963", "161222 619 18189918473352981163", "19301679 30 17968949574491293929", "19311894 1 18197219354524705798", "19319366 153 17968374653909260362", "20764821 26 17902500825030176264", "21133410 62 18041830844350514591", "21792938 131 18125739905986844294", "3388396 114 16825867976659122588", "394071 54 18122065304542655441", "42626532 9 17687209507887825619", "44426695 316 17915757546289463435", "463206 1 18266165309128326360", "50150288 127 17035622771931353292", "6287921 2 18051978008812080560", "6700243 42 17410789364118787590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 82159, 10, -2 }, { 1167, 10, -2 }, { 78, 10, -1 }, { 266, 10, -2 }, { 551, 10, -2 }, { 67, 10, -1 }, { -78, 10, -2 }, { -852, 10, -2 }, { 19, 10, -1 }, { 25, 10, -1 }, { -289, 10, -2 }, { -278, 10, -2 }, { 132, 10, -2 }, { -388, 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 { 1776918, 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 { 4492, 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 { 15, 243, 246, 157, 223, 273, 209, 285, 263, 56, 13, 84, 247, 82, 219, 21, 216, 175, 238, 5, 80, 147, 267, 212, 282, 266, 150, 40, 200, 166, 54, 90, 146, 148, 29, 228, 241, 131, 81, 132, 254, 231, 281, 189, 196, 261, 284, 113, 191, 179, 208, 44, 227, 275, 88, 68, 103, 152, 48, 220, 268, 237, 114, 236, 269, 57, 248, 201, 178, 33, 239, 218, 12, 190, 171, 259, 226, 1, 240, 4, 85, 106, 197, 180, 53, 55, 117, 194, 224, 230, 277, 204, 122, 260, 20, 6, 100, 177, 211, 130, 203, 232, 258, 195, 242, 278, 272, 270, 92, 102, 62, 279, 109, 2, 283, 72, 225, 155, 99, 167, 149, 74, 145, 47, 17, 50, 138, 46, 37, 39, 154, 174, 123, 28, 163, 120, 78, 253, 10, 144, 45, 96, 134, 95, 168, 110, 173, 186, 129, 169, 233, 71, 104, 140, 139, 192, 249, 105, 229, 142, 222, 51, 133, 64, 235, 93, 41, 214, 221, 77, 107, 98, 23, 11, 27, 198, 193, 18, 127, 75, 143, 42, 124, 206, 63, 3, 111, 215, 262, 32, 162, 38, 86, 181, 158, 165, 34, 7, 252, 137, 184, 276, 76, 60, 160, 36, 61, 67, 14, 112, 87, 256, 280, 118, 199, 73, 141, 126, 251, 31, 156, 19, 125, 210, 217, 250, 121, 257, 116, 244, 164, 188, 101, 69, 271, 153, 115, 9, 151, 26, 94, 264, 207, 245, 159, 172, 58, 265, 202, 135, 91, 136, 52, 255, 43, 16, 8, 161, 205, 83, 185, 213, 97, 128, 176, 170, 274, 35, 187, 119, 108, 22, 25, 89, 70, 49, 66, 79, 182, 234, 24, 65, 30, 183, 59 } } } } }, 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 -0.56", "10 -0.57", "11 -0.62", "12 -0.9", "13 0.21", "19 0.27", "2 -0.68", "22 0.18", "23 0.28", "24 0.28", "25 0.28", "26 0.54", "27 0.01", "28 -0.15", "29 0.23", "3 -0.68", "30 0.11", "31 0.04", "32 -0.15", "33 0.23", "34 -0.15", "35 -0.14", "36 0.14", "37 -0.15", "38 0.41", "39 0.28", "4 -0.56", "42 0.47", "43 0.28", "5 -0.84", "50 0.36", "6 0.05", "67 0.4", "68 0.27", "69 0.4", "7 0.03", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.57", "82 0.15", "83 0.4", "84 0.4", "9 -0.57" } }, { 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 { 128, 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 { "23", "1 1 acceptor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 7 donor", "3 10 11 42 cation", "3 17 20 21 hydrophobe", "3 36 40 41 hydrophobe", "3 6 10 30 cation", "3 6 9 31 cation", "3 7 8 27 cation", "4 13 14 15 16 rings", "5 1 23 24 25 26 rings", "5 6 9 30 31 33 rings", "5 7 8 27 28 29 rings", "6 10 11 30 33 38 42 rings", "6 28 29 32 34 35 37 rings" } } }, count { heavy-atom 43, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }