PC-Compounds ::= { { id { id cid 71174676 }, 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 }, element { f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30 }, aid2 { 27, 28, 8, 20, 9, 21, 10, 50, 11, 51, 12, 13, 22, 10, 14, 31, 11, 15, 32, 12, 33, 13, 34, 35, 36, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 44, 19, 45, 46, 20, 23, 21, 24, 25, 26, 47, 48, 49, 27, 52, 28, 53, 29, 54, 30, 55, 29, 30, 56, 57 }, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 14, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 11, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 8, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 9, bottom 13, below 34, 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 }, conformers { { x { { -49733, 10, -4 }, { -33239, 10, -4 }, { 1916, 10, -4 }, { 15815, 10, -4 }, { 21316, 10, -4 }, { 4115, 10, -3 }, { 30106, 10, -4 }, { 4596, 10, -4 }, { 18976, 10, -4 }, { 18738, 10, -4 }, { 33791, 10, -4 }, { 29396, 10, -4 }, { 37637, 10, -4 }, { -5526, 10, -4 }, { 15871, 10, -4 }, { -19421, 10, -4 }, { 909, 10, -4 }, { -21829, 10, -4 }, { -4074, 10, -4 }, { -11171, 10, -4 }, { 3496, 10, -4 }, { 36224, 10, -4 }, { -34862, 10, -4 }, { -16572, 10, -4 }, { -13576, 10, -4 }, { -1204, 10, -4 }, { -37227, 10, -4 }, { -21304, 10, -4 }, { -26596, 10, -4 }, { -13607, 10, -4 }, { 4083, 10, -4 }, { 13056, 10, -4 }, { 19254, 10, -4 }, { 36583, 10, -4 }, { 39208, 10, -4 }, { 26939, 10, -4 }, { 48474, 10, -4 }, { 36129, 10, -4 }, { -5534, 10, -4 }, { -3226, 10, -4 }, { 19002, 10, -4 }, { 21159, 10, -4 }, { -2035, 10, -3 }, { -26931, 10, -4 }, { -1083, 10, -4 }, { -4488, 10, -4 }, { 36452, 10, -4 }, { 46448, 10, -4 }, { 30296, 10, -4 }, { 30056, 10, -4 }, { 50606, 10, -4 }, { -43255, 10, -4 }, { -22671, 10, -4 }, { -5344, 10, -4 }, { 474, 10, -3 }, { -28449, 10, -4 }, { -17276, 10, -4 } }, y { { -15961, 10, -4 }, { 36289, 10, -4 }, { -16115, 10, -4 }, { 1485, 10, -3 }, { -26218, 10, -4 }, { 20901, 10, -4 }, { -14543, 10, -4 }, { -23208, 10, -4 }, { 12972, 10, -4 }, { -19552, 10, -4 }, { 95, 10, -2 }, { -23723, 10, -4 }, { -2506, 10, -4 }, { -19606, 10, -4 }, { 25515, 10, -4 }, { -23931, 10, -4 }, { 28303, 10, -4 }, { -19857, 10, -4 }, { 27011, 10, -4 }, { -16339, 10, -4 }, { 20354, 10, -4 }, { -21069, 10, -4 }, { -19804, 10, -4 }, { 32284, 10, -4 }, { -12441, 10, -4 }, { 19351, 10, -4 }, { -16032, 10, -4 }, { 31159, 10, -4 }, { -12313, 10, -4 }, { 24732, 10, -4 }, { -34007, 10, -4 }, { 4579, 10, -4 }, { -8824, 10, -4 }, { 7775, 10, -4 }, { -24707, 10, -4 }, { -33886, 10, -4 }, { -4245, 10, -4 }, { 325, 10, -4 }, { -8776, 10, -4 }, { -24401, 10, -4 }, { 24375, 10, -4 }, { 34192, 10, -4 }, { -34834, 10, -4 }, { -19435, 10, -4 }, { 38358, 10, -4 }, { 21116, 10, -4 }, { -14402, 10, -4 }, { -24446, 10, -4 }, { -29776, 10, -4 }, { -23324, 10, -4 }, { 18798, 10, -4 }, { -2265, 10, -3 }, { 37347, 10, -4 }, { -9561, 10, -4 }, { 14361, 10, -4 }, { -9336, 10, -4 }, { 23897, 10, -4 } }, z { { 20086, 10, -4 }, { -16058, 10, -4 }, { 1214, 10, -4 }, { -3494, 10, -4 }, { -2767, 10, -3 }, { 6789, 10, -4 }, { 6128, 10, -4 }, { -10978, 10, -4 }, { 10386, 10, -4 }, { -15317, 10, -4 }, { 11214, 10, -4 }, { -5158, 10, -4 }, { 2536, 10, -4 }, { -21839, 10, -4 }, { 18537, 10, -4 }, { -17334, 10, -4 }, { 17892, 10, -4 }, { -3082, 10, -4 }, { 3784, 10, -4 }, { 5304, 10, -4 }, { -5947, 10, -4 }, { 17724, 10, -4 }, { 2061, 10, -4 }, { 281, 10, -4 }, { 18504, 10, -4 }, { -19066, 10, -4 }, { 15284, 10, -4 }, { -12797, 10, -4 }, { 23485, 10, -4 }, { -2247, 10, -3 }, { -8977, 10, -4 }, { 14212, 10, -4 }, { -17424, 10, -4 }, { 21669, 10, -4 }, { -1001, 10, -3 }, { -1769, 10, -4 }, { 3191, 10, -4 }, { -7958, 10, -4 }, { -23485, 10, -4 }, { -31412, 10, -4 }, { 28975, 10, -4 }, { 14383, 10, -4 }, { -18066, 10, -4 }, { -23931, 10, -4 }, { 21769, 10, -4 }, { 24178, 10, -4 }, { 26403, 10, -4 }, { 15671, 10, -4 }, { 20758, 10, -4 }, { -30801, 10, -4 }, { 7642, 10, -4 }, { -4234, 10, -4 }, { 7719, 10, -4 }, { 24988, 10, -4 }, { -26674, 10, -4 }, { 33763, 10, -4 }, { -32657, 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 "043E0A1400000001" }, { 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 { 773357, 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 { 55884, 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 { "10119406 146 16397477815815428814", "10382601 240 18267306624205609266", "104564 63 18337101363031038084", "10708813 3 17626096812799352090", "108634 29 18194678155530126399", "11244481 83 16665157752274286675", "11640471 11 17337882968140364451", "12156800 1 17896336743722254725", "12422481 6 18339939116954102241", "13149001 5 18050851009657347444", "13642711 20 10856442770346379606", "13965767 371 18130511954081853426", "14840074 17 17975981182962156764", "15276724 80 18195245745193452820", "15420108 30 17771909591009957774", "19319366 153 14956071882959643774", "20764821 26 17984431732631982742", "20905425 154 18409444799789883986", "23419403 2 18127146189975077757", "238 59 17328306844348006036", "3052486 1 17531817835746239389", "3383291 50 17045395897189698442", "35225 105 17899978222853721882", "437795 51 17909273473461442533", "4409770 3 17262192149482329294", "57527358 35 15074023349954583624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57438, 10, -2 }, { 629, 10, -2 }, { 514, 10, -2 }, { 262, 10, -2 }, { 25, 10, -2 }, { 318, 10, -2 }, { -35, 10, -2 }, { -269, 10, -2 }, { 323, 10, -2 }, { -137, 10, -2 }, { -164, 10, -2 }, { -107, 10, -2 }, { -48, 10, -2 }, { 249, 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 { 123487, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3183, 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 { 1, 325, 159, 354, 157, 189, 231, 83, 134, 234, 121, 203, 210, 66, 47, 39, 290, 112, 326, 170, 44, 299, 318, 253, 88, 163, 161, 254, 188, 216, 175, 149, 162, 332, 313, 6, 297, 98, 340, 320, 105, 43, 42, 295, 17, 306, 61, 177, 220, 68, 319, 284, 201, 24, 81, 266, 270, 334, 19, 260, 117, 126, 245, 273, 141, 96, 276, 322, 29, 21, 309, 179, 94, 166, 101, 258, 267, 228, 219, 120, 198, 262, 103, 229, 200, 359, 118, 321, 35, 239, 52, 69, 346, 15, 82, 111, 74, 37, 145, 113, 115, 158, 335, 356, 348, 167, 329, 261, 271, 14, 4, 307, 49, 272, 5, 51, 176, 25, 230, 20, 128, 342, 251, 224, 310, 102, 286, 247, 100, 337, 302, 341, 22, 124, 300, 122, 59, 106, 207, 146, 202, 259, 308, 283, 278, 48, 263, 217, 67, 72, 26, 130, 190, 344, 77, 75, 143, 174, 16, 33, 195, 264, 89, 298, 28, 155, 79, 206, 274, 288, 150, 142, 178, 353, 57, 289, 123, 275, 104, 355, 173, 279, 3, 361, 182, 336, 87, 54, 268, 187, 109, 236, 86, 133, 46, 242, 345, 95, 347, 213, 181, 27, 296, 256, 65, 80, 127, 311, 235, 186, 11, 358, 312, 223, 164, 218, 40, 199, 172, 129, 191, 90, 237, 36, 110, 132, 38, 222, 352, 9, 171, 62, 316, 60, 53, 225, 10, 249, 211, 34, 221, 70, 330, 93, 285, 265, 304, 314, 292, 238, 240, 63, 246, 315, 30, 328, 31, 58, 153, 227, 71, 209, 165, 241, 324, 156, 138, 78, 215, 64, 194, 214, 293, 205, 287, 350, 125, 136, 131, 248, 193, 91, 357, 108, 116, 280, 183, 56, 137, 277, 301, 97, 85, 232, 32, 303, 135, 45, 323, 140, 257, 192, 252, 12, 255, 147, 362, 169, 76, 151, 152, 349, 84, 338, 351, 50, 144, 208, 160, 305, 13, 282, 281, 197, 250, 269, 8, 119, 18, 73, 148, 99, 226, 327, 92, 107, 291, 196, 331, 114, 233, 204, 55, 339, 317, 180, 243, 41, 343, 139, 184, 212, 360, 185, 168, 23, 244, 154, 333, 7, 2, 294 } } } } }, 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 { "36", "1 -0.19", "10 0.28", "11 0.28", "12 0.27", "13 0.27", "16 0.14", "17 0.14", "18 -0.14", "19 -0.14", "2 -0.19", "20 0.08", "21 0.08", "22 0.27", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 0.19", "29 -0.15", "3 -0.36", "30 -0.15", "4 -0.36", "5 -0.68", "50 0.4", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.68", "7 -0.81", "8 0.28", "9 0.28" } }, { 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 { 76, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "6 18 20 23 25 27 29 rings", "6 19 21 24 26 28 30 rings", "6 3 8 14 16 18 20 rings", "6 4 9 15 17 19 21 rings" } } }, count { heavy-atom 30, 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 1 } } }