PC-Compounds ::= { { id { id cid 66244516 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 5, 6, 11, 26, 11, 8, 24, 25, 8, 9, 12, 7, 13, 14, 10, 15, 16, 17, 18, 19, 20, 21, 11, 22, 23 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 8, bottom 9, below 12, 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 }, conformers { { x { { -13642, 10, -4 }, { 48164, 10, -4 }, { 39655, 10, -4 }, { -51782, 10, -4 }, { -27795, 10, -4 }, { -408, 10, -4 }, { 1329, 10, -3 }, { -40059, 10, -4 }, { -29851, 10, -4 }, { 24447, 10, -4 }, { 37979, 10, -4 }, { -25597, 10, -4 }, { -1186, 10, -4 }, { -1577, 10, -4 }, { 14195, 10, -4 }, { 14436, 10, -4 }, { -42455, 10, -4 }, { -38073, 10, -4 }, { -32668, 10, -4 }, { -3782, 10, -3 }, { -20927, 10, -4 }, { 23696, 10, -4 }, { 23734, 10, -4 }, { -5958, 10, -3 }, { -5472, 10, -3 }, { 56922, 10, -4 } }, y { { 8778, 10, -4 }, { -7942, 10, -4 }, { 11138, 10, -4 }, { -81, 10, -3 }, { -1722, 10, -4 }, { -2678, 10, -4 }, { 3618, 10, -4 }, { 7154, 10, -4 }, { -11702, 10, -4 }, { -5946, 10, -4 }, { 111, 10, -4 }, { -721, 10, -3 }, { -11898, 10, -4 }, { -5178, 10, -4 }, { 12937, 10, -4 }, { 6253, 10, -4 }, { 13134, 10, -4 }, { 14114, 10, -4 }, { -6676, 10, -4 }, { -18816, 10, -4 }, { -17728, 10, -4 }, { -15281, 10, -4 }, { -8174, 10, -4 }, { 5437, 10, -4 }, { -6407, 10, -4 }, { -3878, 10, -4 } }, z { { -3419, 10, -4 }, { 4391, 10, -4 }, { -4572, 10, -4 }, { 6609, 10, -4 }, { 595, 10, -4 }, { 1401, 10, -4 }, { -924, 10, -4 }, { 306, 10, -3 }, { -10783, 10, -4 }, { 3171, 10, -4 }, { 472, 10, -4 }, { 9832, 10, -4 }, { -4428, 10, -4 }, { 12, 10, -1 }, { 481, 10, -3 }, { -11521, 10, -4 }, { -5818, 10, -4 }, { 11297, 10, -4 }, { -20109, 10, -4 }, { -8364, 10, -4 }, { -12735, 10, -4 }, { -2511, 10, -4 }, { 13872, 10, -4 }, { 8635, 10, -4 }, { -1382, 10, -4 }, { 2653, 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 "03F2CFA400000002" }, { 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 { 97018, 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 { 35578, 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 { "11062470 55 18411139138428389553", "12932764 1 18339061740380753321", "14123238 8 14201400486339835787", "14251718 22 9439109957846009952", "17834072 33 18272085045815470173", "17834076 25 16773799186492322979", "18186145 218 17313098670443376416", "187816 3 7997966865371260605", "190213 19 15051734209271229422", "20279233 1 15482674593311935845", "20645477 70 16805599219094727082", "20719005 15 18187366523379863809", "20828058 44 17846494841947101622", "22485316 2 17418371398207108390", "23402539 116 18334286557007149245", "23402655 69 18408601440164849708", "42788 4 18259705588600759945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2135, 10, -1 }, { 1072, 10, -2 }, { 106, 10, -2 }, { 8, 10, -1 }, { 195, 10, -2 }, { 4, 10, -2 }, { 8, 10, -2 }, { 31, 10, -2 }, { -149, 10, -2 }, { -17, 10, -2 }, { 18, 10, -2 }, { -34, 10, -2 }, { 8, 10, -2 }, { -69, 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 { 37896, 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 { 1395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 402, 381, 8, 32, 336, 224, 383, 345, 28, 1, 266, 412, 30, 219, 257, 245, 14, 312, 330, 167, 387, 316, 7, 404, 268, 80, 341, 396, 9, 261, 118, 355, 197, 67, 109, 151, 104, 364, 360, 248, 421, 36, 397, 65, 372, 346, 69, 269, 86, 365, 211, 208, 112, 393, 10, 126, 366, 43, 166, 311, 375, 343, 348, 234, 17, 359, 306, 379, 333, 15, 305, 4, 362, 130, 382, 323, 351, 131, 247, 326, 123, 406, 356, 202, 225, 414, 408, 411, 415, 74, 157, 407, 226, 309, 95, 252, 262, 50, 111, 47, 179, 420, 71, 297, 240, 90, 325, 134, 313, 20, 124, 54, 300, 352, 221, 416, 417, 344, 272, 410, 209, 425, 13, 358, 398, 304, 87, 135, 42, 395, 57, 146, 392, 314, 170, 149, 207, 84, 243, 339, 18, 99, 150, 152, 409, 373, 120, 121, 220, 317, 368, 293, 113, 129, 222, 195, 165, 19, 321, 44, 229, 94, 370, 127, 318, 147, 53, 332, 301, 335, 11, 354, 22, 108, 422, 238, 357, 367, 310, 385, 40, 283, 284, 340, 206, 82, 327, 210, 119, 274, 214, 70, 349, 215, 12, 232, 188, 33, 138, 280, 384, 56, 61, 183, 106, 353, 388, 338, 400, 137, 25, 182, 399, 136, 263, 105, 102, 100, 175, 331, 230, 55, 298, 199, 217, 155, 38, 178, 237, 171, 228, 292, 21, 51, 271, 244, 101, 413, 227, 58, 369, 6, 92, 187, 77, 198, 302, 144, 288, 296, 45, 265, 103, 176, 290, 154, 163, 181, 371, 156, 299, 319, 52, 337, 394, 286, 256, 322, 39, 76, 241, 205, 233, 189, 110, 31, 423, 72, 35, 141, 264, 279, 258, 361, 193, 164, 153, 250, 235, 192, 259, 162, 73, 390, 374, 122, 184, 270, 159, 307, 403, 194, 239, 218, 34, 204, 98, 213, 196, 391, 334, 347, 180, 223, 405, 185, 419, 41, 255, 276, 289, 285, 133, 376, 254, 160, 23, 114, 342, 116, 294, 386, 275, 161, 96, 291, 63, 295, 401, 320, 64, 75, 3, 93, 389, 60, 132, 174, 29, 139, 145, 48, 173, 267, 49, 186, 350, 169, 278, 260, 377, 253, 5, 201, 191, 287, 216, 281, 231, 246, 168, 190, 83, 242, 380, 140, 324, 88, 378, 282, 24, 68, 172, 107, 142, 27, 212, 200, 78, 418, 26, 85, 424, 158, 115, 315, 91, 125, 329, 277, 89, 81, 59, 363, 236, 143, 303, 203, 328, 37, 308, 177, 16, 46, 249, 62, 79, 148, 117, 251, 97, 66, 273, 128 } } } } }, 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 { "12", "1 -0.46", "10 0.06", "11 0.66", "2 -0.65", "24 0.36", "25 0.36", "26 0.5", "3 -0.57", "4 -0.99", "5 0.23", "6 0.23", "8 0.27" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 9 hydrophobe", "3 2 3 11 anion", "5 1 5 6 7 10 hydrophobe" } } }, count { heavy-atom 11, 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 1 } } }