PC-Compounds ::= { { id { id cid 56832449 }, 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 }, element { f, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 30, 13, 17, 8, 13, 46, 14, 17, 18, 20, 27, 28, 28, 29, 9, 10, 37, 11, 38, 39, 12, 40, 41, 12, 42, 43, 44, 45, 14, 15, 47, 16, 19, 21, 22, 20, 24, 25, 23, 48, 49, 50, 26, 51, 52, 53, 54, 26, 55, 30, 56, 31, 57, 58, 29, 33, 59, 34, 32, 32, 60, 61, 35, 62, 36, 63, 36, 64, 65 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 15, below 47, 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 }, conformers { { x { { -25077, 10, -4 }, { -20256, 10, -4 }, { 9767, 10, -4 }, { -35599, 10, -4 }, { -3668, 10, -4 }, { 33267, 10, -4 }, { 5256, 10, -3 }, { -47257, 10, -4 }, { -49523, 10, -4 }, { -6008, 10, -3 }, { -56671, 10, -4 }, { -63793, 10, -4 }, { -22947, 10, -4 }, { -12597, 10, -4 }, { -5212, 10, -4 }, { -9, 10, -4 }, { 8165, 10, -4 }, { -7612, 10, -4 }, { -3633, 10, -4 }, { 19636, 10, -4 }, { 6775, 10, -4 }, { -1575, 10, -4 }, { 3152, 10, -4 }, { -14596, 10, -4 }, { -4407, 10, -4 }, { 8356, 10, -4 }, { 39881, 10, -4 }, { 41241, 10, -4 }, { 51894, 10, -4 }, { -18375, 10, -4 }, { -8187, 10, -4 }, { -15171, 10, -4 }, { 36489, 10, -4 }, { 61195, 10, -4 }, { 45864, 10, -4 }, { 58003, 10, -4 }, { -45989, 10, -4 }, { -5612, 10, -3 }, { -40295, 10, -4 }, { -5902, 10, -3 }, { -68026, 10, -4 }, { -49401, 10, -4 }, { -63658, 10, -4 }, { -74644, 10, -4 }, { -60399, 10, -4 }, { -36696, 10, -4 }, { -18202, 10, -4 }, { -7456, 10, -4 }, { 19797, 10, -4 }, { 1943, 10, -3 }, { 109, 10, -2 }, { 3759, 10, -4 }, { 263, 10, -3 }, { -12105, 10, -4 }, { 4393, 10, -4 }, { -16984, 10, -4 }, { 168, 10, -4 }, { 13647, 10, -4 }, { 38303, 10, -4 }, { -5885, 10, -4 }, { -18156, 10, -4 }, { 2712, 10, -3 }, { 70654, 10, -4 }, { 43651, 10, -4 }, { 65089, 10, -4 } }, y { { -41287, 10, -4 }, { 2986, 10, -4 }, { 3047, 10, -4 }, { 6623, 10, -4 }, { -8551, 10, -4 }, { -977, 10, -3 }, { -5458, 10, -4 }, { 8516, 10, -4 }, { 23226, 10, -4 }, { 4648, 10, -4 }, { 28806, 10, -4 }, { 16946, 10, -4 }, { 3992, 10, -4 }, { 1947, 10, -4 }, { 14731, 10, -4 }, { 17005, 10, -4 }, { -6154, 10, -4 }, { -22336, 10, -4 }, { 24331, 10, -4 }, { -15821, 10, -4 }, { 28879, 10, -4 }, { 6875, 10, -4 }, { 36207, 10, -4 }, { -25293, 10, -4 }, { -32524, 10, -4 }, { 3848, 10, -3 }, { -1044, 10, -4 }, { -12099, 10, -4 }, { 1496, 10, -4 }, { -38438, 10, -4 }, { -45669, 10, -4 }, { -48626, 10, -4 }, { 467, 10, -3 }, { 10233, 10, -4 }, { 1334, 10, -3 }, { 16086, 10, -4 }, { 2642, 10, -4 }, { 24115, 10, -4 }, { 28695, 10, -4 }, { -4297, 10, -4 }, { 2729, 10, -4 }, { 33062, 10, -4 }, { 36784, 10, -4 }, { 18387, 10, -4 }, { 15787, 10, -4 }, { 786, 10, -3 }, { -81, 10, -3 }, { 23084, 10, -4 }, { -19213, 10, -4 }, { -2435, 10, -3 }, { 3081, 10, -3 }, { 9899, 10, -4 }, { -2768, 10, -4 }, { 5691, 10, -4 }, { 43683, 10, -4 }, { -1793, 10, -3 }, { -30528, 10, -4 }, { 47722, 10, -4 }, { -18673, 10, -4 }, { -53573, 10, -4 }, { -58852, 10, -4 }, { 2476, 10, -4 }, { 12431, 10, -4 }, { 18014, 10, -4 }, { 22867, 10, -4 } }, z { { 26321, 10, -4 }, { -20936, 10, -4 }, { -17941, 10, -4 }, { -3874, 10, -4 }, { -2235, 10, -4 }, { -948, 10, -3 }, { -19639, 10, -4 }, { -12147, 10, -4 }, { -15391, 10, -4 }, { -4874, 10, -4 }, { -3115, 10, -4 }, { 3395, 10, -4 }, { -8982, 10, -4 }, { 2015, 10, -4 }, { 5229, 10, -4 }, { 17969, 10, -4 }, { -9876, 10, -4 }, { 639, 10, -4 }, { -4765, 10, -4 }, { -7128, 10, -4 }, { 20715, 10, -4 }, { 28831, 10, -4 }, { -2021, 10, -4 }, { 12345, 10, -4 }, { -8335, 10, -4 }, { 10719, 10, -4 }, { -1224, 10, -4 }, { -20338, 10, -4 }, { -7784, 10, -4 }, { 1508, 10, -3 }, { -5599, 10, -4 }, { 6109, 10, -4 }, { 11045, 10, -4 }, { -1901, 10, -4 }, { 16756, 10, -4 }, { 10415, 10, -4 }, { -21304, 10, -4 }, { -24111, 10, -4 }, { -17578, 10, -4 }, { 1346, 10, -4 }, { -12191, 10, -4 }, { 3902, 10, -4 }, { -5827, 10, -4 }, { 3659, 10, -4 }, { 13752, 10, -4 }, { 615, 10, -3 }, { 10934, 10, -4 }, { -14835, 10, -4 }, { 3276, 10, -4 }, { -13931, 10, -4 }, { 30582, 10, -4 }, { 37915, 10, -4 }, { 25829, 10, -4 }, { 3157, 10, -3 }, { -9801, 10, -4 }, { 19922, 10, -4 }, { -17971, 10, -4 }, { 12853, 10, -4 }, { -28406, 10, -4 }, { -12683, 10, -4 }, { 8218, 10, -4 }, { 16012, 10, -4 }, { -6748, 10, -4 }, { 2632, 10, -3 }, { 15104, 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 "036331C100000002" }, { 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 { 112286, 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 { 45781, 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 { "102385 1 17903076977686938501", "10305334 12 17474048528138561650", "10675989 125 18124029035781637428", "10906281 52 18272941535035014596", "11421498 54 18123190096210668129", "11578080 2 18119260703039801885", "12035758 1 18337956791688300009", "12293681 160 18200031729269582921", "12788726 201 18200589190566504312", "12857493 111 17981316000637226773", "13149001 5 18340763853252982319", "13692114 37 18337669841283031179", "13726171 33 18192436492483507168", "14020679 6 18340197579195288205", "140371 6 18272943742769582376", "14068700 675 12463566283504919746", "14725015 67 18055904412754878368", "14790565 3 18341044104275445785", "15324884 4 17844815974366547222", "15775530 1 17980760763965046957", "19319366 153 18265885857667119239", "21033648 29 18409730651359498268", "21521721 280 18341898459406790833", "3178227 256 18411429401899971425", "4058900 60 18264209102170723977", "437795 51 18272091578713902371", "469060 322 17824279300198411186", "70251023 43 17415850089180074230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70193, 10, -2 }, { 1204, 10, -2 }, { 557, 10, -2 }, { 214, 10, -2 }, { 4, 10, -1 }, { 586, 10, -2 }, { -77, 10, -2 }, { -828, 10, -2 }, { 371, 10, -2 }, { -431, 10, -2 }, { -238, 10, -2 }, { 46, 10, -2 }, { 29, 10, -2 }, { 317, 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 { 1534344, 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 { 3824, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 190, 35, 363, 79, 174, 188, 58, 175, 84, 193, 325, 296, 290, 314, 210, 266, 315, 332, 291, 341, 362, 194, 234, 186, 307, 73, 317, 161, 87, 23, 103, 63, 337, 159, 54, 239, 286, 348, 86, 192, 150, 287, 268, 358, 94, 323, 240, 356, 9, 212, 142, 248, 184, 219, 131, 242, 76, 164, 320, 322, 151, 146, 292, 282, 98, 257, 129, 308, 217, 328, 176, 281, 335, 236, 106, 31, 60, 247, 265, 333, 299, 104, 119, 213, 298, 113, 360, 163, 277, 24, 353, 270, 85, 180, 99, 118, 288, 102, 256, 92, 241, 11, 89, 75, 352, 39, 139, 196, 3, 124, 313, 156, 183, 182, 158, 345, 147, 344, 105, 205, 130, 334, 157, 260, 80, 78, 294, 368, 329, 177, 127, 262, 71, 74, 171, 350, 126, 311, 153, 112, 300, 96, 107, 47, 199, 178, 359, 289, 297, 82, 365, 33, 215, 295, 108, 179, 166, 136, 269, 309, 149, 154, 249, 72, 264, 279, 330, 121, 272, 169, 125, 115, 42, 305, 88, 321, 133, 258, 223, 132, 22, 233, 168, 220, 69, 273, 37, 137, 56, 280, 218, 232, 70, 170, 43, 30, 144, 244, 226, 187, 209, 342, 48, 340, 50, 148, 28, 21, 319, 303, 326, 367, 93, 346, 237, 254, 302, 46, 349, 228, 152, 45, 357, 324, 34, 214, 230, 338, 304, 211, 195, 271, 55, 36, 276, 128, 109, 202, 62, 306, 167, 57, 231, 5, 331, 100, 227, 135, 293, 64, 191, 267, 206, 224, 207, 51, 32, 261, 251, 77, 278, 200, 361, 208, 275, 145, 97, 27, 245, 117, 7, 343, 253, 339, 250, 160, 246, 274, 68, 25, 66, 316, 1, 122, 140, 10, 44, 229, 95, 327, 351, 301, 8, 53, 216, 172, 252, 198, 91, 222, 49, 59, 15, 123, 26, 143, 263, 90, 116, 243, 185, 65, 141, 67, 138, 310, 41, 369, 238, 4, 52, 38, 355, 165, 16, 318, 259, 197, 101, 173, 364, 336, 155, 18, 162, 111, 61, 120, 20, 284, 40, 283, 110, 14, 17, 366, 347, 221, 6, 235, 13, 81, 285, 225, 181, 29, 189, 12, 134, 201, 114, 203, 312, 19, 354, 83, 204, 255 } } } } }, 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 { "46", "1 -0.19", "13 0.57", "14 0.5", "15 -0.14", "16 -0.14", "17 0.57", "18 0.12", "19 -0.15", "2 -0.57", "20 0.32", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.04", "29 0.23", "3 -0.57", "30 0.19", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.73", "46 0.37", "48 0.15", "5 -0.48", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.05", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "8 0.3" } }, { 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 { 1, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "3 6 7 28 cation", "5 6 7 27 28 29 rings", "5 8 9 10 11 12 rings", "6 15 16 19 21 23 26 rings", "6 18 24 25 30 31 32 rings", "6 27 29 33 34 35 36 rings" } } }, count { heavy-atom 36, 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 2 } } }