PC-Compounds ::= { { id { id cid 60167863 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 5, 10, 34, 10, 11, 11, 25, 29, 31, 8, 12, 32, 7, 13, 14, 33, 9, 15, 17, 18, 11, 19, 16, 35, 36, 37, 38, 39, 40, 41, 42, 43, 23, 44, 25, 26, 21, 45, 22, 46, 24, 47, 21, 22, 27, 48, 49, 24, 50, 51, 52, 53, 54, 55, 28, 29, 30, 56, 57, 31, 58, 59 }, order { single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 8, bottom 12, below 32, 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 }, conformers { { x { { -7009, 10, -4 }, { -17034, 10, -4 }, { -31882, 10, -4 }, { 7077, 10, -3 }, { 42, 10, -4 }, { -46928, 10, -4 }, { -37605, 10, -4 }, { 12271, 10, -4 }, { -27343, 10, -4 }, { -15353, 10, -4 }, { -25309, 10, -4 }, { 284, 10, -3 }, { -61524, 10, -4 }, { -45996, 10, -4 }, { -39359, 10, -4 }, { -21509, 10, -4 }, { 22556, 10, -4 }, { 13424, 10, -4 }, { -18833, 10, -4 }, { 35151, 10, -4 }, { 33996, 10, -4 }, { 24864, 10, -4 }, { -30851, 10, -4 }, { -20589, 10, -4 }, { -29746, 10, -4 }, { -19642, 10, -4 }, { 47019, 10, -4 }, { 46437, 10, -4 }, { 59317, 10, -4 }, { 5801, 10, -3 }, { 69815, 10, -4 }, { -6707, 10, -4 }, { -44477, 10, -4 }, { -3275, 10, -4 }, { 8986, 10, -4 }, { 8077, 10, -4 }, { -6534, 10, -4 }, { -65517, 10, -4 }, { -67939, 10, -4 }, { -62377, 10, -4 }, { -4932, 10, -3 }, { -35686, 10, -4 }, { -52254, 10, -4 }, { -47272, 10, -4 }, { 21806, 10, -4 }, { 5521, 10, -4 }, { -10773, 10, -4 }, { 41634, 10, -4 }, { 25453, 10, -4 }, { -32215, 10, -4 }, { -13962, 10, -4 }, { -35074, 10, -4 }, { -22183, 10, -4 }, { -26103, 10, -4 }, { -93, 10, -2 }, { 37152, 10, -4 }, { 60758, 10, -4 }, { 57788, 10, -4 }, { 79115, 10, -4 } }, y { { -28421, 10, -4 }, { -7628, 10, -4 }, { -4723, 10, -4 }, { 5774, 10, -4 }, { -23642, 10, -4 }, { 6815, 10, -4 }, { 16971, 10, -4 }, { -15996, 10, -4 }, { 1332, 10, -3 }, { -20466, 10, -4 }, { -431, 10, -4 }, { -35622, 10, -4 }, { 9165, 10, -4 }, { 6087, 10, -4 }, { 30363, 10, -4 }, { -2608, 10, -3 }, { -22312, 10, -4 }, { -253, 10, -3 }, { 2306, 10, -3 }, { -1694, 10, -4 }, { -15159, 10, -4 }, { 4621, 10, -4 }, { 40104, 10, -4 }, { 36452, 10, -4 }, { -17651, 10, -4 }, { -40232, 10, -4 }, { 5726, 10, -4 }, { 19388, 10, -4 }, { -559, 10, -4 }, { 26251, 10, -4 }, { 19049, 10, -4 }, { -17166, 10, -4 }, { -326, 10, -3 }, { -36796, 10, -4 }, { -43244, 10, -4 }, { -32431, 10, -4 }, { -40447, 10, -4 }, { 18569, 10, -4 }, { 1064, 10, -4 }, { 9467, 10, -4 }, { 15362, 10, -4 }, { 4169, 10, -4 }, { -2043, 10, -4 }, { 33476, 10, -4 }, { -32767, 10, -4 }, { 2523, 10, -4 }, { 20389, 10, -4 }, { -20399, 10, -4 }, { 15011, 10, -4 }, { 50532, 10, -4 }, { 44036, 10, -4 }, { -21039, 10, -4 }, { -47053, 10, -4 }, { -42836, 10, -4 }, { -41997, 10, -4 }, { 25013, 10, -4 }, { -11121, 10, -4 }, { 36889, 10, -4 }, { 23933, 10, -4 } }, z { { 2746, 10, -4 }, { -102, 10, -3 }, { -19776, 10, -4 }, { -4492, 10, -4 }, { 14564, 10, -4 }, { 9409, 10, -4 }, { 3622, 10, -4 }, { 10777, 10, -4 }, { -5091, 10, -4 }, { -4814, 10, -4 }, { -8835, 10, -4 }, { 23763, 10, -4 }, { 5133, 10, -4 }, { 24753, 10, -4 }, { 7108, 10, -4 }, { -15814, 10, -4 }, { 3785, 10, -4 }, { 14226, 10, -4 }, { -10315, 10, -4 }, { 3696, 10, -4 }, { 244, 10, -4 }, { 10686, 10, -4 }, { 1883, 10, -4 }, { -6829, 10, -4 }, { -22994, 10, -4 }, { -19953, 10, -4 }, { 18, 10, -4 }, { -25, 10, -2 }, { -1103, 10, -4 }, { -6014, 10, -4 }, { -6865, 10, -4 }, { 20332, 10, -4 }, { 5892, 10, -4 }, { -159, 10, -3 }, { 18843, 10, -4 }, { 32842, 10, -4 }, { 26754, 10, -4 }, { 9079, 10, -4 }, { 8772, 10, -4 }, { -5787, 10, -4 }, { 29535, 10, -4 }, { 27934, 10, -4 }, { 28596, 10, -4 }, { 1387, 10, -3 }, { 919, 10, -4 }, { 19716, 10, -4 }, { -17111, 10, -4 }, { -5438, 10, -4 }, { 1381, 10, -3 }, { 4597, 10, -4 }, { -10894, 10, -4 }, { -31823, 10, -4 }, { -11771, 10, -4 }, { -2841, 10, -3 }, { -23088, 10, -4 }, { -2108, 10, -4 }, { 945, 10, -4 }, { -8086, 10, -4 }, { -9584, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616B700000002" }, { 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 { 109203, 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 { 45815, 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 { "10165383 225 17917999343614360681", "10670039 82 18337101354747136564", "10871710 139 18410565189617734909", "11049842 53 17843102732902316382", "11200772 48 12390972076543258547", "12160290 23 17414109674665472167", "12788726 201 18337657724071870187", "131258 43 16982077702910789111", "13583140 156 17246947434196190383", "13757389 114 17988075708120807479", "13828863 39 18337959978675644897", "14114211 80 17987243227104347905", "14187579 7 18268988872770120092", "14251757 5 18130786767538004904", "14279260 333 18128819652112024524", "1454969 45 18343295947855773629", "14713325 29 18337676437498366226", "14840074 17 18342170034974566069", "151778 21 17983854489069442451", "15575132 122 18338792309157427437", "15968369 153 18120673558639286624", "16991971 28 17629177581085435759", "17809404 112 15502924217345719398", "17899979 19 18113330938743310365", "19319366 153 18334572404292670771", "20642791 239 17973691918401703567", "21033650 10 15482401849861709978", "21120745 212 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1425, 10, -2 }, { 495, 10, -2 }, { 19, 10, -1 }, { 2103, 10, -2 }, { 33, 10, -2 }, { -12, 10, -2 }, { -1233, 10, -2 }, { 8, 10, -1 }, { -319, 10, -2 }, { 73, 10, -2 }, { -214, 10, -2 }, { 166, 10, -2 }, { -273, 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 { 1349055, 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 { 3334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 105, 251, 215, 25, 279, 159, 244, 125, 43, 222, 259, 133, 39, 60, 131, 236, 126, 191, 298, 171, 61, 150, 241, 269, 224, 203, 121, 163, 103, 84, 277, 237, 140, 81, 187, 56, 209, 68, 229, 89, 28, 220, 127, 270, 268, 143, 262, 233, 161, 225, 51, 201, 299, 106, 257, 178, 170, 303, 271, 82, 47, 293, 291, 142, 48, 281, 216, 252, 290, 153, 95, 55, 80, 44, 297, 6, 245, 294, 182, 184, 300, 50, 183, 283, 296, 85, 192, 123, 302, 88, 196, 193, 202, 231, 23, 240, 256, 64, 304, 261, 221, 152, 46, 284, 110, 249, 112, 250, 74, 239, 205, 13, 235, 97, 181, 129, 34, 266, 172, 185, 45, 230, 179, 154, 91, 58, 157, 177, 180, 164, 37, 167, 94, 260, 176, 63, 118, 219, 278, 62, 285, 111, 76, 120, 288, 101, 282, 189, 26, 286, 116, 158, 173, 75, 122, 70, 276, 243, 137, 263, 194, 7, 134, 160, 197, 40, 195, 234, 190, 232, 107, 289, 155, 77, 14, 36, 238, 71, 41, 130, 98, 135, 114, 5, 20, 146, 144, 141, 67, 208, 24, 214, 305, 273, 207, 206, 102, 149, 128, 29, 264, 57, 212, 11, 15, 99, 117, 18, 280, 217, 59, 132, 147, 168, 275, 198, 90, 211, 169, 119, 38, 253, 186, 228, 188, 295, 52, 267, 265, 100, 138, 124, 162, 254, 35, 10, 54, 115, 255, 242, 199, 87, 218, 21, 274, 72, 213, 9, 86, 204, 109, 1, 19, 73, 83, 69, 32, 27, 139, 33, 66, 200, 136, 49, 17, 12, 96, 79, 22, 292, 8, 272, 210, 175, 93, 92, 145, 53, 227, 78, 65, 4, 174, 226, 258, 30, 223, 104, 246, 31, 113, 166, 42, 148, 16, 301, 108, 151, 156, 287, 248, 165, 3, 247 } } } } }, 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 { "39", "1 -0.87", "10 0.41", "11 0.62", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.14", "28 -0.15", "29 0.16", "3 -0.62", "30 -0.15", "31 0.16", "34 0.4", "4 -0.62", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.51", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.14", "7 -0.14", "8 -0.14" } }, { 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 { 6, 10, 0 } }, { 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 donor", "1 4 acceptor", "3 1 2 10 cation", "3 2 3 11 cation", "3 6 13 14 hydrophobe", "6 2 3 10 11 16 25 rings", "6 4 27 28 29 30 31 rings", "6 7 9 15 19 23 24 rings", "6 8 17 18 20 21 22 rings" } } }, count { heavy-atom 31, 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 3 } } }