PC-Compounds ::= { { id { id cid 68169770 }, 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 }, element { 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 28, 22, 29, 6, 7, 8, 9, 10, 16, 14, 15, 20, 9, 30, 31, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 12, 40, 41, 13, 14, 15, 17, 18, 19, 23, 24, 21, 42, 43, 44, 45, 22, 46, 47, 48, 49, 22, 25, 50, 26, 51, 27, 52, 27, 53, 54, 55, 56, 57, 58, 59, 60 }, 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, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, 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 }, conformers { { x { { -15194, 10, -4 }, { -3151, 10, -3 }, { 5998, 10, -4 }, { 30844, 10, -4 }, { -36228, 10, -4 }, { 13698, 10, -4 }, { 15129, 10, -4 }, { -2689, 10, -4 }, { 22419, 10, -4 }, { 23886, 10, -4 }, { -15583, 10, -4 }, { -2326, 10, -3 }, { -23794, 10, -4 }, { -31, 10, -1 }, { -31995, 10, -4 }, { 42367, 10, -4 }, { -18071, 10, -4 }, { -33872, 10, -4 }, { -34769, 10, -4 }, { -44947, 10, -4 }, { -20757, 10, -4 }, { -28981, 10, -4 }, { 4288, 10, -3 }, { 53337, 10, -4 }, { 54369, 10, -4 }, { 64825, 10, -4 }, { 6534, 10, -3 }, { -2429, 10, -4 }, { -40011, 10, -4 }, { 20106, 10, -4 }, { 7085, 10, -4 }, { 9412, 10, -4 }, { 21496, 10, -4 }, { -5478, 10, -4 }, { 2405, 10, -4 }, { 28579, 10, -4 }, { 1601, 10, -3 }, { 1771, 10, -3 }, { 30913, 10, -4 }, { -21878, 10, -4 }, { -1352, 10, -3 }, { -11683, 10, -4 }, { -28872, 10, -4 }, { -44632, 10, -4 }, { -30392, 10, -4 }, { -41264, 10, -4 }, { -55278, 10, -4 }, { -43, 10, -1 }, { -43001, 10, -4 }, { 34477, 10, -4 }, { 53189, 10, -4 }, { 54762, 10, -4 }, { 7338, 10, -3 }, { 74284, 10, -4 }, { -2826, 10, -4 }, { 509, 10, -3 }, { 423, 10, -4 }, { -4092, 10, -3 }, { -35606, 10, -4 }, { -50123, 10, -4 } }, y { { 30369, 10, -4 }, { 36347, 10, -4 }, { -20593, 10, -4 }, { -7389, 10, -4 }, { -11856, 10, -4 }, { -14864, 10, -4 }, { -2558, 10, -3 }, { -31341, 10, -4 }, { -3224, 10, -4 }, { -14296, 10, -4 }, { -25708, 10, -4 }, { -17539, 10, -4 }, { -3335, 10, -4 }, { -22493, 10, -4 }, { -31, 10, -4 }, { -86, 10, -4 }, { 7062, 10, -4 }, { -36476, 10, -4 }, { 13201, 10, -4 }, { -12879, 10, -4 }, { 20346, 10, -4 }, { 23346, 10, -4 }, { 13599, 10, -4 }, { -6493, 10, -4 }, { 20878, 10, -4 }, { 784, 10, -4 }, { 1447, 10, -3 }, { 35154, 10, -4 }, { 38628, 10, -4 }, { -2251, 10, -3 }, { -11072, 10, -4 }, { -29778, 10, -4 }, { -33597, 10, -4 }, { -37915, 10, -4 }, { -37749, 10, -4 }, { 97, 10, -4 }, { 5143, 10, -4 }, { -7057, 10, -4 }, { -18639, 10, -4 }, { -34016, 10, -4 }, { -19728, 10, -4 }, { 4862, 10, -4 }, { -38987, 10, -4 }, { -38123, 10, -4 }, { -43576, 10, -4 }, { 14964, 10, -4 }, { -12601, 10, -4 }, { -22178, 10, -4 }, { -4558, 10, -4 }, { 18943, 10, -4 }, { -17174, 10, -4 }, { 3154, 10, -3 }, { -4209, 10, -4 }, { 20136, 10, -4 }, { 38804, 10, -4 }, { 27256, 10, -4 }, { 43446, 10, -4 }, { 49477, 10, -4 }, { 34802, 10, -4 }, { 34788, 10, -4 } }, z { { -17186, 10, -4 }, { 4344, 10, -4 }, { -5657, 10, -4 }, { -734, 10, -4 }, { 10756, 10, -4 }, { -16763, 10, -4 }, { 4702, 10, -4 }, { -10443, 10, -4 }, { -11987, 10, -4 }, { 10196, 10, -4 }, { -16426, 10, -4 }, { -634, 10, -3 }, { -5691, 10, -4 }, { 3901, 10, -4 }, { 512, 10, -3 }, { 2383, 10, -4 }, { -13286, 10, -4 }, { 7753, 10, -4 }, { 8729, 10, -4 }, { 22278, 10, -4 }, { -9792, 10, -4 }, { 1049, 10, -4 }, { -266, 10, -4 }, { 8139, 10, -4 }, { 284, 10, -3 }, { 11245, 10, -4 }, { 8596, 10, -4 }, { -13014, 10, -4 }, { 15554, 10, -4 }, { -21367, 10, -4 }, { -24623, 10, -4 }, { 13069, 10, -4 }, { 722, 10, -4 }, { -21, 10, -2 }, { -17755, 10, -4 }, { -20436, 10, -4 }, { -8941, 10, -4 }, { 15671, 10, -4 }, { 17399, 10, -4 }, { -19852, 10, -4 }, { -25371, 10, -4 }, { -21791, 10, -4 }, { 17164, 10, -4 }, { 8952, 10, -4 }, { 191, 10, -4 }, { 17198, 10, -4 }, { 1873, 10, -3 }, { 27662, 10, -4 }, { 29084, 10, -4 }, { -4605, 10, -4 }, { 10149, 10, -4 }, { 808, 10, -4 }, { 15698, 10, -4 }, { 11014, 10, -4 }, { -2702, 10, -4 }, { -13917, 10, -4 }, { -19545, 10, -4 }, { 16739, 10, -4 }, { 24825, 10, -4 }, { 13819, 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 "0410302A00000002" }, { 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 { 977907, 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 { 45771, 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 { "10087517 78 18195515112303304288", "10165383 225 17704080620093299371", "10369192 42 17130998727446284054", "105312 117 16199871782284228166", "10670039 82 18334866052145331684", "11135609 187 18195509425582891493", "11370993 144 18270117890680184414", "11595378 159 18116411787355897410", "12035758 1 18187663375442229305", "12107183 9 18195514906177088242", "12596602 18 17241036734520599186", "13140716 1 18194693794038794471", "13965767 371 18044945558178960926", "14142880 1 18411980239628815175", "14279260 333 16772971211962207092", "14950920 106 17531515513156517290", "15021287 119 17531235159688535740", "15274700 34 17968678059791558241", "15484559 13 14033999635459340834", "16994733 274 15983981403134989113", "17974551 9 15725580634665816377", "18393751 57 18341901830756353363", "22956985 138 16745373812869964043", "24771293 8 18201170923081759187", "25019877 29 16771842197229162759", "3117164 225 17900521412417307130", "392239 28 18189058770622965418", "469060 322 18262248827267013659", "474144 1 17751944624539801284", "5081480 168 16914566293116276372", "5104073 3 18334845096999835930", "5252454 2 17775563139289918018", "7808743 9 18272928315077763082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57012, 10, -2 }, { 1249, 10, -2 }, { 49, 10, -1 }, { 168, 10, -2 }, { 2194, 10, -2 }, { 248, 10, -2 }, { -4, 10, -2 }, { 442, 10, -2 }, { 726, 10, -2 }, { -601, 10, -2 }, { -27, 10, -2 }, { -113, 10, -2 }, { 2, 10, -2 }, { 14, 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 { 1223165, 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 { 3191, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 221, 207, 299, 181, 264, 178, 156, 4, 244, 298, 54, 189, 87, 37, 82, 172, 52, 239, 225, 258, 48, 155, 187, 183, 195, 292, 129, 185, 108, 62, 85, 272, 174, 100, 231, 50, 235, 211, 53, 269, 137, 305, 167, 182, 86, 113, 242, 265, 198, 255, 301, 142, 66, 173, 303, 251, 79, 92, 220, 1, 107, 191, 260, 32, 115, 209, 69, 160, 252, 241, 152, 81, 132, 134, 166, 289, 144, 245, 261, 133, 306, 139, 75, 240, 212, 257, 165, 204, 228, 249, 194, 47, 188, 136, 103, 64, 287, 248, 89, 102, 296, 300, 154, 280, 230, 130, 259, 41, 214, 196, 215, 170, 233, 33, 169, 128, 266, 253, 105, 10, 83, 12, 150, 294, 61, 20, 222, 124, 271, 153, 192, 304, 308, 111, 30, 25, 40, 270, 141, 18, 135, 224, 19, 73, 68, 35, 171, 5, 179, 76, 123, 162, 67, 23, 55, 26, 97, 77, 262, 99, 206, 93, 275, 168, 256, 71, 302, 91, 121, 293, 163, 36, 210, 205, 186, 98, 22, 254, 274, 127, 176, 247, 125, 208, 57, 116, 14, 120, 218, 78, 282, 17, 119, 74, 60, 263, 159, 219, 27, 43, 65, 145, 202, 110, 9, 34, 28, 277, 13, 281, 122, 243, 284, 80, 72, 229, 164, 49, 190, 96, 177, 213, 227, 201, 29, 158, 8, 70, 237, 250, 58, 101, 15, 112, 223, 148, 279, 157, 226, 295, 38, 143, 146, 297, 24, 276, 126, 45, 149, 285, 95, 31, 161, 180, 90, 273, 217, 109, 199, 7, 203, 291, 234, 21, 16, 46, 288, 200, 118, 307, 11, 197, 246, 6, 193, 216, 131, 51, 39, 84, 184, 232, 56, 267, 94, 151, 286, 290, 138, 175, 117, 88, 106, 104, 147, 278, 3, 238, 44, 236, 63, 283, 268, 140, 42, 59, 114 } } } } }, 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 { "35", "1 -0.36", "10 0.37", "11 0.18", "12 -0.18", "14 -0.33", "15 -0.15", "16 0.1", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.36", "20 0.26", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.81", "4 -0.84", "42 0.15", "46 0.15", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.27", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 72, 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 5 cation", "5 5 12 13 14 15 rings", "6 13 15 17 19 21 22 rings", "6 16 23 24 25 26 27 rings", "6 3 4 6 7 9 10 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 } } }