PC-Compounds ::= { { id { id cid 2981331 }, 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 }, element { s, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 10, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 12, 20, 14, 23, 13, 7, 9, 13, 9, 10, 28, 9, 11, 11, 21, 25, 12, 26, 27, 14, 16, 15, 17, 19, 21, 18, 29, 22, 30, 20, 31, 24, 32, 33, 34, 23, 35, 36, 25, 37, 38 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -36304, 10, -4 }, { 9817, 10, -4 }, { 9241, 10, -4 }, { 5927, 10, -4 }, { -14137, 10, -4 }, { -11821, 10, -4 }, { 10271, 10, -4 }, { 49555, 10, -4 }, { -7381, 10, -4 }, { -28162, 10, -4 }, { -757, 10, -4 }, { -37629, 10, -4 }, { 14336, 10, -4 }, { -951, 10, -4 }, { 28651, 10, -4 }, { -47529, 10, -4 }, { -1194, 10, -3 }, { -54377, 10, -4 }, { 34722, 10, -4 }, { -49287, 10, -4 }, { 36438, 10, -4 }, { -7649, 10, -4 }, { 5657, 10, -4 }, { 482, 10, -2 }, { 55109, 10, -4 }, { -305, 10, -2 }, { -29908, 10, -4 }, { -9491, 10, -4 }, { -49883, 10, -4 }, { -21859, 10, -4 }, { -62615, 10, -4 }, { 29101, 10, -4 }, { -52569, 10, -4 }, { 32786, 10, -4 }, { -1352, 10, -3 }, { 13171, 10, -4 }, { 53138, 10, -4 }, { 65639, 10, -4 } }, y { { 28234, 10, -4 }, { -37563, 10, -4 }, { 25651, 10, -4 }, { 3702, 10, -4 }, { 14235, 10, -4 }, { -9155, 10, -4 }, { -8574, 10, -4 }, { 2383, 10, -4 }, { 3146, 10, -4 }, { 14441, 10, -4 }, { -15901, 10, -4 }, { 15167, 10, -4 }, { 14838, 10, -4 }, { -30396, 10, -4 }, { 14516, 10, -4 }, { 6395, 10, -4 }, { -38558, 10, -4 }, { 10477, 10, -4 }, { 25423, 10, -4 }, { 222, 10, -2 }, { 3335, 10, -4 }, { -51568, 10, -4 }, { -50433, 10, -4 }, { 24823, 10, -4 }, { 13181, 10, -4 }, { 5681, 10, -4 }, { 23153, 10, -4 }, { 23273, 10, -4 }, { -2525, 10, -4 }, { -35632, 10, -4 }, { 5089, 10, -4 }, { 34443, 10, -4 }, { 27507, 10, -4 }, { -5379, 10, -4 }, { -60636, 10, -4 }, { -57463, 10, -4 }, { 33199, 10, -4 }, { 12206, 10, -4 } }, z { { 7131, 10, -4 }, { 4303, 10, -4 }, { -6801, 10, -4 }, { -4505, 10, -4 }, { -1162, 10, -3 }, { -6724, 10, -4 }, { -952, 10, -4 }, { 271, 10, -4 }, { -7814, 10, -4 }, { -15338, 10, -4 }, { -2536, 10, -4 }, { -3661, 10, -4 }, { -4029, 10, -4 }, { 131, 10, -4 }, { -332, 10, -4 }, { -426, 10, -4 }, { -1241, 10, -4 }, { 11383, 10, -4 }, { 5793, 10, -4 }, { 16526, 10, -4 }, { -2856, 10, -4 }, { 2314, 10, -4 }, { 5607, 10, -4 }, { 9162, 10, -4 }, { 6216, 10, -4 }, { -21528, 10, -4 }, { -21784, 10, -4 }, { -119, 10, -2 }, { -6087, 10, -4 }, { -44, 10, -2 }, { 1588, 10, -3 }, { 8054, 10, -4 }, { 25352, 10, -4 }, { -8155, 10, -4 }, { 2457, 10, -4 }, { 8896, 10, -4 }, { 13954, 10, -4 }, { 8644, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002D7DD300000001" }, { 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 { 426265, 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 { 45672, 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 { "10074138 170 18122326132814755464", "10190108 129 17978823140962182881", "11036077 3 18410857637993222076", "11115154 58 17194855176107262167", "11488393 25 17899974937198368674", "12549972 3 17630030805759517400", "12788726 201 17981021317945517062", "13140716 1 18338514140672271814", "138480 1 17617649960901085206", "14178342 30 18048581918764472288", "14363568 33 17978513035553946847", "14444916 359 18337677408925443758", "14790565 3 18410293584164562364", "14866123 147 18337383958894434450", "14955137 171 17905603303215175914", "15042514 8 17975129065344697119", "15475509 84 17689446305174153323", "15664445 248 17554056437196455710", "15927050 60 18412262831213523238", "17913733 40 18338519638520515905", "19591789 44 18408319960629544654", "20028762 73 18269838769557088023", "20603629 256 18122355571180075825", "20642791 13 18124308565507785910", "20642791 268 17697310716805647571", "20739085 24 18189623743637968796", "21033648 29 18339341029278262960", "21120745 212 17399253317456503492", "21304303 172 17763749084623545847", "21796203 349 17618244814172866235", "22224240 67 18412828006328690593", "22956985 138 17899139317083562243", "23845131 108 18408602548604054643", "283562 15 18268134539408354935", "3091708 16 9553257952270080863", "3178227 256 18193004720666301010", "3421961 26 17903648384683529795", "392239 28 18128831905385136673", "5104073 3 18122605396907403248", "5385378 56 18267031565788706689", "563151 74 18125748728773012313", "58807428 26 18410007723852234108", "59755656 520 18412262852566455620", "6442390 28 18410300215514952565", "653340 110 18123463049835289178", "79837 15 18337955704835084307", "9658208 31 18341062899199402732", "9777508 108 18267862972408999394", "9981440 41 18409455791170344897" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48169, 10, -2 }, { 1041, 10, -2 }, { 638, 10, -2 }, { 111, 10, -2 }, { 49, 10, -2 }, { 1304, 10, -2 }, { -3, 10, -2 }, { -1333, 10, -2 }, { -407, 10, -2 }, { 12, 10, -2 }, { -163, 10, -2 }, { -96, 10, -2 }, { -63, 10, -2 }, { -24, 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 { 1050898, 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 { 2635, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 296, 213, 235, 308, 229, 273, 262, 304, 83, 56, 123, 164, 170, 232, 72, 257, 158, 294, 335, 309, 53, 143, 316, 181, 272, 188, 14, 357, 352, 248, 237, 173, 209, 231, 360, 74, 364, 351, 321, 355, 230, 275, 182, 68, 135, 216, 47, 320, 171, 112, 141, 220, 163, 243, 90, 129, 334, 233, 303, 268, 54, 55, 362, 254, 348, 146, 228, 200, 156, 36, 332, 41, 71, 247, 344, 45, 256, 49, 225, 369, 110, 149, 75, 251, 187, 44, 106, 261, 236, 368, 136, 350, 46, 246, 104, 359, 82, 122, 100, 193, 140, 101, 127, 241, 356, 260, 177, 183, 366, 276, 208, 124, 20, 363, 179, 234, 78, 339, 67, 285, 255, 134, 217, 239, 202, 77, 282, 242, 34, 174, 59, 38, 130, 196, 306, 267, 192, 289, 114, 86, 132, 62, 206, 144, 113, 159, 349, 264, 284, 301, 340, 33, 240, 165, 281, 102, 97, 161, 99, 226, 269, 167, 265, 40, 168, 39, 361, 81, 218, 48, 166, 57, 147, 203, 60, 118, 201, 263, 271, 98, 328, 29, 297, 142, 280, 121, 300, 279, 31, 154, 87, 30, 207, 125, 65, 288, 314, 117, 245, 249, 64, 327, 73, 204, 126, 153, 367, 198, 259, 310, 318, 128, 292, 191, 107, 148, 333, 15, 197, 287, 358, 222, 96, 324, 331, 195, 295, 347, 9, 138, 338, 337, 214, 120, 274, 342, 76, 319, 89, 43, 19, 94, 365, 151, 341, 119, 157, 169, 317, 35, 115, 325, 116, 189, 330, 293, 162, 51, 172, 250, 283, 93, 298, 88, 345, 252, 176, 2, 305, 145, 244, 152, 24, 184, 278, 131, 346, 223, 253, 13, 353, 326, 266, 84, 311, 137, 160, 212, 52, 211, 194, 258, 312, 91, 277, 178, 26, 227, 270, 336, 302, 23, 63, 21, 210, 150, 354, 85, 11, 299, 80, 70, 133, 25, 16, 205, 175, 290, 3, 42, 238, 186, 12, 180, 103, 109, 139, 92, 286, 108, 185, 5, 155, 219, 18, 61, 79, 329, 7, 10, 4, 27, 315, 69, 215, 6, 221, 8, 224, 95, 190, 50, 37, 322, 313, 111, 17, 105, 291, 307, 22, 32, 323, 199, 58, 343, 28, 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 { "36", "1 -0.08", "10 0.55", "11 0.52", "12 -0.14", "13 0.49", "14 0.14", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.11", "21 0.16", "22 -0.15", "23 -0.01", "24 -0.15", "25 0.16", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.56", "5 -0.85", "6 -0.57", "7 -0.71", "8 -0.62", "9 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 8 acceptor", "3 6 7 11 cation", "5 1 12 16 18 20 rings", "5 2 14 17 22 23 rings", "5 4 6 7 9 11 rings", "6 8 15 19 21 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }