PC-Compounds ::= { { id { id cid 69297296 }, 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 }, element { cl, s, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 39, 39, 39, 41, 42, 42, 43, 44, 45, 45, 46, 46 }, aid2 { 47, 44, 47, 27, 28, 24, 31, 40, 83, 40, 15, 43, 20, 21, 23, 18, 25, 26, 22, 31, 74, 24, 75, 76, 14, 36, 39, 38, 41, 17, 18, 19, 48, 20, 24, 49, 22, 50, 21, 51, 52, 53, 54, 55, 56, 57, 58, 29, 30, 59, 27, 60, 61, 28, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 32, 33, 34, 35, 77, 37, 78, 36, 38, 37, 79, 40, 41, 80, 81, 42, 43, 82, 44, 45, 46, 84, 47, 85 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 16, above 17, top 18, bottom 19, below 48, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 20, bottom 24, below 49, parity any, type tetrahedral }, tetrahedral { center 18, above 10, top 16, bottom 22, below 50, 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, 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 }, conformers { { x { { -100143, 10, -4 }, { -82686, 10, -4 }, { 84247, 10, -4 }, { 39123, 10, -4 }, { 22129, 10, -4 }, { -26052, 10, -4 }, { -4205, 10, -4 }, { -64786, 10, -4 }, { 33084, 10, -4 }, { 61061, 10, -4 }, { 26179, 10, -4 }, { 60381, 10, -4 }, { -34693, 10, -4 }, { -33901, 10, -4 }, { -56683, 10, -4 }, { 43807, 10, -4 }, { 51533, 10, -4 }, { 46606, 10, -4 }, { 28764, 10, -4 }, { 47629, 10, -4 }, { 25958, 10, -4 }, { 40144, 10, -4 }, { 29831, 10, -4 }, { 49572, 10, -4 }, { 66052, 10, -4 }, { 64607, 10, -4 }, { 81128, 10, -4 }, { 79718, 10, -4 }, { 3269, 10, -3 }, { 37814, 10, -4 }, { 18203, 10, -4 }, { 3915, 10, -4 }, { 316, 10, -4 }, { -5727, 10, -4 }, { -13249, 10, -4 }, { -22645, 10, -4 }, { -19271, 10, -4 }, { -2084, 10, -3 }, { -47623, 10, -4 }, { -16069, 10, -4 }, { -55786, 10, -4 }, { -63043, 10, -4 }, { -68509, 10, -4 }, { -76838, 10, -4 }, { -81203, 10, -4 }, { -89456, 10, -4 }, { -91084, 10, -4 }, { 47041, 10, -4 }, { 62257, 10, -4 }, { 4258, 10, -3 }, { 24097, 10, -4 }, { 23598, 10, -4 }, { 52872, 10, -4 }, { 51682, 10, -4 }, { 28647, 10, -4 }, { 1514, 10, -3 }, { 40854, 10, -4 }, { 4437, 10, -3 }, { 19107, 10, -4 }, { 61917, 10, -4 }, { 64137, 10, -4 }, { 61512, 10, -4 }, { 59727, 10, -4 }, { 8479, 10, -3 }, { 86518, 10, -4 }, { 8506, 10, -3 }, { 82326, 10, -4 }, { 43346, 10, -4 }, { 27449, 10, -4 }, { 29132, 10, -4 }, { 484, 10, -2 }, { 36979, 10, -4 }, { 33817, 10, -4 }, { 22182, 10, -4 }, { 68861, 10, -4 }, { 60199, 10, -4 }, { 7613, 10, -4 }, { -2882, 10, -4 }, { -26706, 10, -4 }, { -52996, 10, -4 }, { -46225, 10, -4 }, { -6406, 10, -3 }, { -22553, 10, -4 }, { -7871, 10, -3 }, { -93943, 10, -4 } }, y { { -44878, 10, -4 }, { -21745, 10, -4 }, { 22201, 10, -4 }, { -15428, 10, -4 }, { 3265, 10, -3 }, { 14025, 10, -4 }, { 13284, 10, -4 }, { 2491, 10, -4 }, { -37335, 10, -4 }, { 6072, 10, -4 }, { 16317, 10, -4 }, { -23854, 10, -4 }, { 26361, 10, -4 }, { 22322, 10, -4 }, { 13779, 10, -4 }, { -10282, 10, -4 }, { -21002, 10, -4 }, { 393, 10, -3 }, { -13265, 10, -4 }, { -35146, 10, -4 }, { -27588, 10, -4 }, { 14494, 10, -4 }, { -50983, 10, -4 }, { -19691, 10, -4 }, { 9538, 10, -4 }, { 16628, 10, -4 }, { 11849, 10, -4 }, { 18762, 10, -4 }, { -60592, 10, -4 }, { -54783, 10, -4 }, { 25387, 10, -4 }, { 25886, 10, -4 }, { 22295, 10, -4 }, { 29923, 10, -4 }, { 22838, 10, -4 }, { 26893, 10, -4 }, { 30513, 10, -4 }, { 20183, 10, -4 }, { 29651, 10, -4 }, { 15656, 10, -4 }, { 17526, 10, -4 }, { 9064, 10, -4 }, { -217, 10, -4 }, { -11197, 10, -4 }, { -14844, 10, -4 }, { -26453, 10, -4 }, { -31236, 10, -4 }, { -1118, 10, -3 }, { -19829, 10, -4 }, { 5089, 10, -4 }, { -11481, 10, -4 }, { -6905, 10, -4 }, { -4237, 10, -3 }, { -36096, 10, -4 }, { -28486, 10, -4 }, { -29268, 10, -4 }, { 12014, 10, -4 }, { 24498, 10, -4 }, { -51768, 10, -4 }, { 18864, 10, -4 }, { 1533, 10, -4 }, { 13759, 10, -4 }, { 26134, 10, -4 }, { 15007, 10, -4 }, { 2699, 10, -4 }, { 9842, 10, -4 }, { 27015, 10, -4 }, { -61475, 10, -4 }, { -57498, 10, -4 }, { -70642, 10, -4 }, { -56769, 10, -4 }, { -47542, 10, -4 }, { -64206, 10, -4 }, { 1068, 10, -3 }, { -27452, 10, -4 }, { -2348, 10, -3 }, { 19464, 10, -4 }, { 32645, 10, -4 }, { 33614, 10, -4 }, { 35531, 10, -4 }, { 36218, 10, -4 }, { 9744, 10, -4 }, { 10931, 10, -4 }, { -9577, 10, -4 }, { -31017, 10, -4 } }, z { { 7781, 10, -4 }, { 14249, 10, -4 }, { 433, 10, -3 }, { -21648, 10, -4 }, { 23097, 10, -4 }, { -40272, 10, -4 }, { -34042, 10, -4 }, { 182, 10, -2 }, { 2201, 10, -4 }, { 812, 10, -4 }, { 7132, 10, -4 }, { -242, 10, -2 }, { -3754, 10, -4 }, { -16541, 10, -4 }, { 1832, 10, -3 }, { 595, 10, -3 }, { -1934, 10, -4 }, { 106, 10, -3 }, { 597, 10, -3 }, { 2626, 10, -4 }, { 10547, 10, -4 }, { 10051, 10, -4 }, { 634, 10, -3 }, { -16793, 10, -4 }, { 14192, 10, -4 }, { -8775, 10, -4 }, { 13661, 10, -4 }, { -8769, 10, -4 }, { -5156, 10, -4 }, { 18778, 10, -4 }, { 14004, 10, -4 }, { 9969, 10, -4 }, { -3081, 10, -4 }, { 19224, 10, -4 }, { -6691, 10, -4 }, { 2723, 10, -4 }, { 15782, 10, -4 }, { -18291, 10, -4 }, { 1796, 10, -4 }, { -31057, 10, -4 }, { 5526, 10, -4 }, { -3034, 10, -4 }, { 5428, 10, -4 }, { 2094, 10, -4 }, { -10452, 10, -4 }, { -10082, 10, -4 }, { 2733, 10, -4 }, { 16424, 10, -4 }, { 158, 10, -4 }, { -9076, 10, -4 }, { -3766, 10, -4 }, { 1322, 10, -3 }, { -3724, 10, -4 }, { 12773, 10, -4 }, { 21139, 10, -4 }, { 9824, 10, -4 }, { 20716, 10, -4 }, { 8618, 10, -4 }, { 8549, 10, -4 }, { 1817, 10, -3 }, { 21412, 10, -4 }, { -18893, 10, -4 }, { -6336, 10, -4 }, { 23484, 10, -4 }, { 10913, 10, -4 }, { -12266, 10, -4 }, { -15471, 10, -4 }, { -7491, 10, -4 }, { -1427, 10, -3 }, { -261, 10, -3 }, { 16759, 10, -4 }, { 26935, 10, -4 }, { 22746, 10, -4 }, { -274, 10, -4 }, { -19941, 10, -4 }, { -34338, 10, -4 }, { -10579, 10, -4 }, { 29366, 10, -4 }, { 23036, 10, -4 }, { -575, 10, -3 }, { 10447, 10, -4 }, { -13771, 10, -4 }, { -489, 10, -2 }, { -19581, 10, -4 }, { -18816, 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 "0421649000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki 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18341051810422532754", "6371009 1 12901549010116610724", "9831232 110 18409164407567483617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 90287, 10, -2 }, { 29, 10, 0 }, { 728, 10, -2 }, { 249, 10, -2 }, { 4296, 10, -2 }, { 1155, 10, -2 }, { -222, 10, -2 }, { 2104, 10, -2 }, { 333, 10, -2 }, { -205, 10, -2 }, { 184, 10, -2 }, { 17, 10, -2 }, { -125, 10, -2 }, { 183, 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 { 1929662, 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 { 5044, 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 { 2, 312, 72, 205, 253, 46, 162, 318, 88, 282, 100, 110, 279, 81, 66, 131, 7, 298, 321, 311, 12, 239, 278, 180, 201, 258, 289, 235, 116, 166, 37, 275, 189, 76, 178, 54, 124, 221, 233, 126, 103, 230, 297, 10, 196, 310, 323, 109, 127, 259, 4, 114, 42, 227, 61, 113, 231, 291, 262, 177, 6, 91, 243, 223, 51, 213, 33, 242, 276, 174, 264, 115, 307, 82, 149, 301, 60, 164, 55, 36, 24, 67, 274, 224, 299, 186, 163, 132, 74, 143, 141, 87, 322, 182, 25, 295, 313, 86, 270, 263, 191, 214, 260, 287, 45, 261, 317, 283, 244, 122, 251, 247, 265, 187, 157, 58, 198, 48, 285, 277, 47, 153, 32, 112, 193, 165, 175, 249, 192, 284, 138, 170, 97, 121, 146, 236, 14, 83, 316, 31, 9, 133, 209, 5, 147, 142, 43, 179, 125, 160, 314, 218, 228, 20, 222, 306, 238, 140, 104, 246, 130, 101, 105, 65, 183, 158, 73, 59, 102, 245, 240, 232, 226, 135, 77, 108, 169, 200, 118, 63, 267, 241, 207, 199, 137, 303, 3, 266, 234, 167, 271, 35, 129, 185, 268, 173, 315, 57, 294, 203, 53, 152, 40, 84, 62, 252, 256, 211, 89, 21, 202, 134, 151, 257, 50, 107, 181, 305, 204, 85, 273, 215, 78, 309, 68, 210, 212, 128, 30, 195, 172, 64, 120, 159, 300, 90, 281, 288, 225, 237, 38, 52, 250, 1, 220, 92, 136, 16, 79, 11, 148, 17, 156, 304, 22, 286, 154, 320, 248, 94, 123, 319, 8, 296, 206, 71, 184, 302, 18, 168, 80, 28, 144, 155, 15, 255, 145, 197, 269, 93, 56, 254, 280, 13, 117, 229, 194, 290, 29, 219, 171, 150, 308, 44, 293, 176, 96, 188, 26, 217, 292, 139, 161, 23, 49, 190, 106, 19, 216, 208, 111, 95, 27, 99, 70, 39, 98, 119, 69, 34, 41, 272, 75 } } } } }, 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 { "52", "1 -0.12", "10 -0.81", "11 -0.73", "12 -0.8", "13 0.31", "14 -0.71", "15 -0.41", "17 0.06", "18 0.27", "2 -0.08", "20 0.27", "21 0.27", "22 0.3", "23 0.27", "24 0.57", "25 0.27", "26 0.27", "27 0.28", "28 0.28", "3 -0.56", "31 0.54", "32 0.09", "33 -0.15", "34 -0.15", "36 -0.15", "37 -0.15", "38 0.2", "39 0.44", "4 -0.57", "40 0.81", "41 0.11", "42 -0.15", "43 0.14", "44 0.04", "45 -0.15", "46 -0.15", "47 0.16", "5 -0.57", "6 -0.65", "7 -0.57", "74 0.37", "75 0.37", "76 0.37", "77 0.15", "78 0.15", "79 0.15", "8 -0.02", "82 0.15", "83 0.5", "84 0.15", "85 0.15", "9 -0.81" } }, { 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 { 144, 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 { "19", "1 10 cation", "1 11 donor", "1 12 donor", "1 14 acceptor", "1 15 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "3 23 29 30 hydrophobe", "3 6 7 40 anion", "5 13 14 35 36 38 rings", "5 2 44 45 46 47 rings", "5 8 15 41 42 43 rings", "6 3 10 25 26 27 28 rings", "6 32 33 34 35 36 37 rings", "6 9 16 17 19 20 21 rings" } } }, count { heavy-atom 47, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }