PC-Compounds ::= { { id { id cid 60567049 }, 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, o, 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, 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, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 13, 21, 23, 19, 31, 6, 7, 10, 13, 14, 40, 16, 8, 16, 10, 11, 12, 32, 13, 33, 34, 35, 36, 37, 38, 39, 15, 41, 42, 17, 18, 20, 19, 43, 22, 44, 21, 24, 25, 22, 45, 26, 46, 47, 27, 48, 28, 49, 30, 50, 51, 29, 52, 29, 53, 57, 54, 55, 56, 58, 59, 60 }, order { double, 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, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 9, bottom 13, below 33, 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 }, conformers { { x { { -25022, 10, -4 }, { 4163, 10, -3 }, { 27026, 10, -4 }, { -30163, 10, -4 }, { -20334, 10, -4 }, { -17577, 10, -4 }, { -36129, 10, -4 }, { -2698, 10, -3 }, { -45321, 10, -4 }, { -3728, 10, -3 }, { -3716, 10, -3 }, { -58573, 10, -4 }, { -26912, 10, -4 }, { -10417, 10, -4 }, { 3396, 10, -4 }, { -16023, 10, -4 }, { 8907, 10, -4 }, { 10728, 10, -4 }, { 21746, 10, -4 }, { -396, 10, -3 }, { 29077, 10, -4 }, { 23568, 10, -4 }, { 43812, 10, -4 }, { 6957, 10, -4 }, { -314, 10, -3 }, { 5484, 10, -3 }, { 18694, 10, -4 }, { 8598, 10, -4 }, { 19514, 10, -4 }, { 57621, 10, -4 }, { 18878, 10, -4 }, { -47757, 10, -4 }, { -44017, 10, -4 }, { -42399, 10, -4 }, { -27327, 10, -4 }, { -35775, 10, -4 }, { -64302, 10, -4 }, { -64722, 10, -4 }, { -56963, 10, -4 }, { -22527, 10, -4 }, { -13174, 10, -4 }, { -10742, 10, -4 }, { 2779, 10, -4 }, { 657, 10, -3 }, { 2919, 10, -3 }, { 34638, 10, -4 }, { 46761, 10, -4 }, { 6679, 10, -4 }, { -11475, 10, -4 }, { 52032, 10, -4 }, { 63989, 10, -4 }, { 27202, 10, -4 }, { 9242, 10, -4 }, { 60782, 10, -4 }, { 48703, 10, -4 }, { 65596, 10, -4 }, { 28657, 10, -4 }, { 24567, 10, -4 }, { 16912, 10, -4 }, { 967, 10, -3 } }, y { { -27571, 10, -4 }, { -14254, 10, -4 }, { -455, 10, -4 }, { 4257, 10, -4 }, { -21247, 10, -4 }, { 6597, 10, -4 }, { 14137, 10, -4 }, { 23732, 10, -4 }, { -8515, 10, -4 }, { -8853, 10, -4 }, { -1856, 10, -4 }, { -903, 10, -4 }, { -20173, 10, -4 }, { -31441, 10, -4 }, { -26841, 10, -4 }, { 18921, 10, -4 }, { -1565, 10, -3 }, { -33768, 10, -4 }, { -11387, 10, -4 }, { 26526, 10, -4 }, { -18313, 10, -4 }, { -29505, 10, -4 }, { -10651, 10, -4 }, { 21114, 10, -4 }, { 39351, 10, -4 }, { -193, 10, -4 }, { 28525, 10, -4 }, { 46764, 10, -4 }, { 4135, 10, -3 }, { 425, 10, -3 }, { 6055, 10, -4 }, { -18776, 10, -4 }, { -10438, 10, -4 }, { -2937, 10, -4 }, { -6507, 10, -4 }, { 8877, 10, -4 }, { -1285, 10, -4 }, { -5383, 10, -4 }, { 9627, 10, -4 }, { -14782, 10, -4 }, { -40508, 10, -4 }, { -33887, 10, -4 }, { -10705, 10, -4 }, { -42509, 10, -4 }, { -3505, 10, -3 }, { -6584, 10, -4 }, { -19603, 10, -4 }, { 11148, 10, -4 }, { 43839, 10, -4 }, { 847, 10, -3 }, { -4222, 10, -4 }, { 243, 10, -2 }, { 56749, 10, -4 }, { -42, 10, -2 }, { 8696, 10, -4 }, { 11743, 10, -4 }, { 47117, 10, -4 }, { 1463, 10, -3 }, { -453, 10, -4 }, { 10037, 10, -4 } }, z { { -10978, 10, -4 }, { -552, 10, -4 }, { 18654, 10, -4 }, { 1603, 10, -4 }, { 10832, 10, -4 }, { -237, 10, -3 }, { 8416, 10, -4 }, { 9063, 10, -4 }, { -1478, 10, -3 }, { -1454, 10, -4 }, { -25965, 10, -4 }, { -13299, 10, -4 }, { -1338, 10, -4 }, { 13292, 10, -4 }, { 9625, 10, -4 }, { 2533, 10, -4 }, { 15868, 10, -4 }, { -12, 10, -4 }, { 12476, 10, -4 }, { 1129, 10, -4 }, { 284, 10, -3 }, { -3404, 10, -4 }, { -1418, 10, -3 }, { -5658, 10, -4 }, { 6553, 10, -4 }, { -14796, 10, -4 }, { -7024, 10, -4 }, { 5188, 10, -4 }, { -1601, 10, -4 }, { -29043, 10, -4 }, { 28384, 10, -4 }, { -17805, 10, -4 }, { 7071, 10, -4 }, { -35533, 10, -4 }, { -27146, 10, -4 }, { -24299, 10, -4 }, { -22627, 10, -4 }, { -5425, 10, -4 }, { -10783, 10, -4 }, { 18354, 10, -4 }, { 7787, 10, -4 }, { 23968, 10, -4 }, { 2333, 10, -3 }, { -4951, 10, -4 }, { -10868, 10, -4 }, { -18633, 10, -4 }, { -19772, 10, -4 }, { -9997, 10, -4 }, { 11899, 10, -4 }, { -8686, 10, -4 }, { -10289, 10, -4 }, { -12292, 10, -4 }, { 9413, 10, -4 }, { -35243, 10, -4 }, { -33576, 10, -4 }, { -29191, 10, -4 }, { -2658, 10, -4 }, { 32127, 10, -4 }, { 36972, 10, -4 }, { 24009, 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 "039C2E0900000002" }, { 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 { 777311, 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 { 5075, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 16986275475507935144", "10498660 4 18120641440894601883", "10871710 139 18195247703006819393", "11513181 2 17768241672017663942", "12156800 1 16905315019027501723", "12553582 1 18337106774426126041", "12788726 201 18336830784402116598", "13383661 66 16398032639141287878", "13615921 28 18340211876840912509", "14931854 50 18334862696905552486", "15210252 30 18260822687855758518", "17492 54 18041006145956661804", "19930381 70 17042059420638227714", "20764821 26 18120117176049342756", "21033648 29 14129357182365321398", "23559900 14 18341323509072144805", "238918 7 17333372797619700056", "3298306 158 17904188575394383021", "354706 35 14798119328653813070", "463206 1 18337687376858962956", "6287921 2 18199739405068307010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59545, 10, -2 }, { 954, 10, -2 }, { 563, 10, -2 }, { 216, 10, -2 }, { 33, 10, -2 }, { 457, 10, -2 }, { -45, 10, -2 }, { -246, 10, -2 }, { -824, 10, -2 }, { 173, 10, -2 }, { 146, 10, -2 }, { 14, 10, -1 }, { -3, 10, -1 }, { -59, 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 { 1248548, 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 { 3369, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 28, 344, 372, 334, 342, 162, 380, 165, 327, 81, 351, 172, 157, 390, 144, 129, 5, 284, 275, 393, 184, 167, 273, 112, 282, 154, 88, 370, 332, 376, 276, 363, 330, 6, 197, 82, 235, 371, 130, 182, 98, 221, 210, 270, 301, 325, 78, 364, 245, 49, 288, 279, 103, 226, 90, 186, 13, 252, 87, 161, 269, 124, 319, 109, 281, 394, 1, 399, 381, 388, 324, 117, 201, 203, 367, 143, 198, 79, 89, 55, 132, 398, 271, 123, 359, 262, 266, 205, 195, 26, 286, 145, 316, 72, 329, 299, 94, 366, 244, 382, 202, 292, 127, 228, 73, 67, 194, 365, 400, 192, 272, 313, 352, 74, 321, 239, 150, 15, 180, 358, 191, 51, 91, 322, 119, 387, 250, 96, 374, 137, 86, 138, 297, 258, 188, 27, 289, 220, 125, 323, 136, 379, 339, 211, 361, 328, 360, 268, 249, 128, 362, 3, 76, 99, 384, 253, 230, 263, 256, 105, 216, 314, 158, 397, 391, 63, 291, 160, 22, 259, 115, 222, 155, 355, 64, 97, 224, 179, 225, 120, 16, 237, 106, 212, 148, 176, 229, 163, 243, 347, 303, 306, 171, 236, 140, 196, 337, 25, 377, 100, 295, 354, 357, 353, 287, 213, 340, 68, 218, 121, 373, 240, 335, 139, 168, 278, 43, 95, 41, 241, 285, 118, 385, 57, 350, 122, 70, 336, 298, 257, 214, 149, 173, 69, 36, 54, 248, 310, 345, 215, 341, 18, 170, 386, 233, 255, 56, 17, 83, 108, 318, 234, 208, 264, 101, 300, 175, 142, 62, 315, 44, 206, 333, 378, 32, 338, 247, 305, 274, 85, 232, 19, 311, 331, 238, 227, 84, 92, 251, 177, 260, 185, 190, 265, 11, 187, 348, 111, 45, 200, 346, 308, 392, 93, 261, 50, 242, 317, 60, 383, 309, 349, 58, 61, 33, 133, 356, 146, 302, 102, 135, 246, 326, 80, 199, 114, 153, 156, 77, 204, 283, 107, 35, 31, 134, 47, 71, 113, 217, 110, 267, 396, 223, 38, 53, 141, 293, 104, 39, 254, 395, 178, 37, 21, 320, 189, 304, 151, 296, 42, 126, 59, 4, 65, 181, 169, 166, 46, 75, 23, 116, 368, 9, 193, 280, 343, 389, 8, 147, 209, 29, 307, 369, 14, 48, 20, 375, 10, 131, 7, 52, 24, 183, 34, 277, 312, 290, 294, 207, 231, 159, 219, 12, 174, 164, 152, 40, 30, 66 } } } } }, 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 -0.57", "10 0.32", "13 0.57", "14 0.44", "15 -0.14", "16 0.46", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.05", "21 0.08", "22 -0.15", "23 0.28", "24 -0.15", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "31 0.28", "4 0.58", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.73", "52 0.15", "53 0.15", "57 0.15", "6 -0.71", "7 -0.42", "8 -0.23" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 5 donor", "3 6 8 16 cation", "3 9 11 12 hydrophobe", "5 4 6 7 8 16 rings", "6 15 17 18 19 21 22 rings", "6 20 24 25 27 28 29 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 2 } } }