PC-Compounds ::= { { id { id cid 70945882 }, 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 }, element { s, o, o, n, c, 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, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 8, 9, 12, 27, 12, 10, 25, 26, 6, 7, 8, 13, 7, 14, 15, 16, 17, 18, 19, 10, 11, 20, 12, 21, 22, 23, 24 }, 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, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 12, below 21, 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 }, conformers { { x { { -5416, 10, -4 }, { 9748, 10, -4 }, { 31021, 10, -4 }, { 25708, 10, -4 }, { -30942, 10, -4 }, { -4124, 10, -3 }, { -34917, 10, -4 }, { -17431, 10, -4 }, { 9265, 10, -4 }, { 14733, 10, -4 }, { 1984, 10, -3 }, { 19631, 10, -4 }, { -34532, 10, -4 }, { -51559, 10, -4 }, { -38522, 10, -4 }, { -27982, 10, -4 }, { -40973, 10, -4 }, { -14208, 10, -4 }, { -18011, 10, -4 }, { 6105, 10, -4 }, { 6895, 10, -4 }, { 23166, 10, -4 }, { 28667, 10, -4 }, { 15949, 10, -4 }, { 22655, 10, -4 }, { 28036, 10, -4 }, { 12915, 10, -4 } }, y { { -8045, 10, -4 }, { 19593, 10, -4 }, { 11892, 10, -4 }, { -4169, 10, -4 }, { -3664, 10, -4 }, { 1823, 10, -4 }, { 10784, 10, -4 }, { -7223, 10, -4 }, { -12482, 10, -4 }, { -554, 10, -4 }, { -18655, 10, -4 }, { 10699, 10, -4 }, { -10469, 10, -4 }, { -1089, 10, -4 }, { 3324, 10, -4 }, { 18327, 10, -4 }, { 13869, 10, -4 }, { 66, 10, -4 }, { -17024, 10, -4 }, { -20343, 10, -4 }, { 3545, 10, -4 }, { -11734, 10, -4 }, { -21775, 10, -4 }, { -27629, 10, -4 }, { -1161, 10, -3 }, { 3783, 10, -4 }, { 26834, 10, -4 } }, z { { 10305, 10, -4 }, { 3931, 10, -4 }, { 5414, 10, -4 }, { -16928, 10, -4 }, { 2089, 10, -4 }, { -7346, 10, -4 }, { 2896, 10, -4 }, { -3136, 10, -4 }, { 228, 10, -4 }, { -7921, 10, -4 }, { 9383, 10, -4 }, { 1084, 10, -4 }, { 9725, 10, -4 }, { -5804, 10, -4 }, { -17722, 10, -4 }, { -614, 10, -4 }, { 1133, 10, -3 }, { -10624, 10, -4 }, { -7983, 10, -4 }, { -6745, 10, -4 }, { -14383, 10, -4 }, { 17194, 10, -4 }, { 3701, 10, -4 }, { 14337, 10, -4 }, { -23188, 10, -4 }, { -22868, 10, -4 }, { 9743, 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 "043A8C5A00000001" }, { 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 { 212546, 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 { 30505, 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 { "10980938 120 18409729547589650863", "11031198 65 18113910363505118715", "11715629 250 18410288112655821677", "12162725 195 18342452600397962875", "12654215 9 18409166601862748508", "12932764 1 18408329886768327391", "13571099 52 18269833293030166800", "13922767 16 18114732725288543099", "14144814 61 18411700955043240267", "14390081 3 18408604777554625707", "15775835 57 18335137605098591887", "170605 34 18272087257264724004", "177051 138 10665230358677826145", "18186145 218 18341338820778098723", "20201158 50 18411698815880761313", "20233049 118 18336272240879263598", "20671657 1 18040439897057212150", "20671657 53 16844194280231259380", "212847 35 18042688304368914661", "21947302 44 18409166631874648803", "230 275 18408886269225954417", "305870 269 18261384581010173202", "3060560 45 18201721730118116975", "3248919 1 17561082493118545219", "549884 4 18411987957363344389", "7364860 26 18338230470930629082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 23408, 10, -2 }, { 634, 10, -2 }, { 171, 10, -2 }, { 113, 10, -2 }, { 568, 10, -2 }, { 8, 10, -2 }, { 27, 10, -2 }, { 146, 10, -2 }, { 79, 10, -2 }, { -114, 10, -2 }, { -52, 10, -2 }, { -53, 10, -2 }, { -1, 10, -1 }, { 1, 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 { 436707, 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 { 1477, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 65, 213, 230, 304, 379, 332, 318, 20, 41, 228, 214, 177, 370, 79, 387, 34, 346, 292, 364, 74, 60, 109, 235, 237, 132, 286, 240, 245, 194, 23, 393, 279, 105, 180, 31, 355, 128, 217, 310, 6, 62, 48, 265, 171, 16, 187, 102, 218, 238, 371, 373, 378, 220, 123, 329, 170, 82, 338, 178, 91, 277, 354, 97, 211, 66, 275, 212, 149, 357, 314, 339, 45, 323, 270, 368, 135, 226, 374, 243, 367, 84, 146, 219, 119, 108, 13, 154, 233, 269, 103, 272, 266, 43, 347, 210, 353, 321, 302, 322, 115, 236, 151, 261, 382, 375, 116, 51, 386, 296, 76, 101, 69, 315, 28, 349, 193, 246, 363, 176, 350, 75, 242, 359, 297, 35, 26, 390, 299, 125, 145, 197, 291, 294, 383, 345, 344, 206, 67, 267, 381, 111, 134, 142, 380, 175, 255, 15, 70, 222, 311, 46, 254, 307, 248, 58, 288, 285, 312, 221, 107, 333, 71, 334, 38, 331, 27, 365, 10, 29, 56, 150, 183, 283, 85, 78, 290, 260, 362, 77, 388, 163, 118, 52, 94, 342, 336, 361, 280, 11, 276, 147, 172, 273, 190, 44, 25, 130, 341, 229, 30, 83, 124, 202, 224, 234, 249, 215, 186, 40, 201, 161, 337, 114, 54, 253, 166, 196, 99, 17, 227, 303, 208, 95, 182, 352, 104, 256, 86, 325, 32, 37, 309, 199, 36, 257, 137, 231, 90, 335, 391, 389, 281, 126, 21, 155, 320, 239, 241, 39, 122, 152, 164, 244, 5, 22, 113, 189, 179, 298, 252, 24, 305, 392, 264, 144, 274, 262, 366, 96, 88, 110, 306, 138, 223, 8, 112, 358, 133, 106, 185, 80, 360, 168, 73, 92, 198, 259, 258, 89, 117, 251, 282, 232, 268, 181, 93, 351, 324, 328, 369, 167, 173, 300, 330, 263, 271, 278, 136, 14, 377, 68, 129, 50, 72, 59, 160, 356, 313, 216, 184, 57, 289, 188, 148, 319, 293, 295, 153, 348, 301, 81, 174, 340, 131, 287, 191, 308, 165, 98, 12, 326, 376, 4, 33, 192, 7, 162, 9, 384, 100, 156, 63, 247, 209, 207, 139, 157, 18, 195, 42, 284, 49, 127, 53, 200, 204, 120, 158, 372, 385, 141, 327, 87, 64, 250, 343, 19, 143, 55, 140, 169, 47, 317, 3, 225, 2, 205, 203, 121, 61, 316, 159 } } } } }, 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 { "19", "1 -0.46", "10 0.33", "12 0.66", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 0.1", "2 -0.65", "25 0.36", "26 0.36", "27 0.5", "3 -0.57", "4 -0.99", "5 -0.19", "6 -0.2", "7 -0.2", "8 0.32", "9 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 { 56, 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 { "6", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 12 anion" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }