PC-Compounds ::= { { id { id cid 16252046 }, 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 }, element { s, s, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 19, 20, 10, 21, 24, 11, 12, 10, 11, 13, 10, 12, 14, 15, 16, 32, 11, 12, 15, 17, 25, 26, 18, 27, 28, 29, 19, 30, 31, 33, 34, 35, 36, 37, 38, 39, 40, 21, 41, 42, 22, 23, 43, 24, 44, 45 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, 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, double, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -32439, 10, -4 }, { 52234, 10, -4 }, { -71978, 10, -4 }, { 4734, 10, -4 }, { 36551, 10, -4 }, { 26749, 10, -4 }, { 4308, 10, -3 }, { -2203, 10, -4 }, { 20213, 10, -4 }, { 40301, 10, -4 }, { 16305, 10, -4 }, { 33884, 10, -4 }, { 23446, 10, -4 }, { 56885, 10, -4 }, { 10809, 10, -4 }, { -11734, 10, -4 }, { 18895, 10, -4 }, { 58785, 10, -4 }, { -25546, 10, -4 }, { -48545, 10, -4 }, { -56944, 10, -4 }, { -54061, 10, -4 }, { -64531, 10, -4 }, { -74891, 10, -4 }, { 31596, 10, -4 }, { 15185, 10, -4 }, { 5893, 10, -3 }, { 64332, 10, -4 }, { 13194, 10, -4 }, { -8334, 10, -4 }, { -12276, 10, -4 }, { -5563, 10, -4 }, { 16282, 10, -4 }, { 26603, 10, -4 }, { 10033, 10, -4 }, { 69038, 10, -4 }, { 52011, 10, -4 }, { 56853, 10, -4 }, { -32337, 10, -4 }, { -25018, 10, -4 }, { -53505, 10, -4 }, { -47033, 10, -4 }, { -45014, 10, -4 }, { -64472, 10, -4 }, { -84033, 10, -4 } }, y { { -10956, 10, -4 }, { 23288, 10, -4 }, { -3178, 10, -4 }, { 6378, 10, -4 }, { -24395, 10, -4 }, { 13473, 10, -4 }, { -2321, 10, -4 }, { -1791, 10, -3 }, { -943, 10, -3 }, { 11085, 10, -4 }, { 4046, 10, -4 }, { -12956, 10, -4 }, { 27099, 10, -4 }, { -5238, 10, -4 }, { -19012, 10, -4 }, { -28755, 10, -4 }, { 35806, 10, -4 }, { -2813, 10, -4 }, { -24436, 10, -4 }, { -9649, 10, -4 }, { 1077, 10, -4 }, { 14359, 10, -4 }, { 21387, 10, -4 }, { 13052, 10, -4 }, { 31795, 10, -4 }, { 26447, 10, -4 }, { -15838, 10, -4 }, { 156, 10, -4 }, { -29073, 10, -4 }, { -37118, 10, -4 }, { -32411, 10, -4 }, { -8912, 10, -4 }, { 45805, 10, -4 }, { 36895, 10, -4 }, { 31569, 10, -4 }, { -5256, 10, -4 }, { -9084, 10, -4 }, { 7584, 10, -4 }, { -33012, 10, -4 }, { -21049, 10, -4 }, { -19406, 10, -4 }, { -7167, 10, -4 }, { 19004, 10, -4 }, { 3202, 10, -3 }, { 15717, 10, -4 } }, z { { 1326, 10, -4 }, { -2453, 10, -4 }, { 6296, 10, -4 }, { -9778, 10, -4 }, { 6284, 10, -4 }, { -6226, 10, -4 }, { 2068, 10, -4 }, { -493, 10, -3 }, { -1702, 10, -4 }, { -2194, 10, -4 }, { -6289, 10, -4 }, { 2606, 10, -4 }, { -10733, 10, -4 }, { 6289, 10, -4 }, { -1436, 10, -4 }, { -3999, 10, -4 }, { 796, 10, -4 }, { 21119, 10, -4 }, { -8762, 10, -4 }, { -6758, 10, -4 }, { -442, 10, -4 }, { 685, 10, -4 }, { 7317, 10, -4 }, { 10913, 10, -4 }, { -16295, 10, -4 }, { -17925, 10, -4 }, { 4323, 10, -4 }, { 387, 10, -4 }, { 1882, 10, -4 }, { -10227, 10, -4 }, { 6331, 10, -4 }, { -8165, 10, -4 }, { -2812, 10, -4 }, { 8477, 10, -4 }, { 5646, 10, -4 }, { 24073, 10, -4 }, { 27016, 10, -4 }, { 23909, 10, -4 }, { -8283, 10, -4 }, { -19166, 10, -4 }, { -6309, 10, -4 }, { -17325, 10, -4 }, { -3024, 10, -4 }, { 9337, 10, -4 }, { 16027, 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 "00F7FC8E00000001" }, { 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 { 539411, 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 { 35522, 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 { "10816530 90 18335714840577522716", "10906281 52 18115310098486027198", "10939801 23 18337394932330316308", "12107183 9 18409160013552163426", "13167372 99 18411982468389975795", "13177829 73 18342736321505607623", "13785724 45 17907298754097795430", "14251764 30 14129060301013677363", "14294032 229 17702951478087756239", "14849402 71 18260833755786618189", "15183329 4 18408318891593683253", "15238133 3 18202281433075917520", "15419008 145 18189326896815069865", "15475509 35 16081635704806876424", "15475509 8 18341061726837238478", "15537594 2 10665231479638001521", "16760501 71 18409172121428441383", "17810953 82 18411424994641085479", "20715895 44 18342741793283308891", "21033648 29 17702926137453304898", "21298829 104 18341893012850234864", "21315759 148 14562797851061836974", "21421861 104 17968362499573818770", "21774942 28 16558478474129029713", "22122407 14 18338526326011202331", "245318 6 18043551588711707013", "2838139 119 18201995551979842887", "3680242 22 18411144602201952617", "4073 2 17968385653452562715", "5104073 3 18042679675252298010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47878, 10, -2 }, { 1942, 10, -2 }, { 353, 10, -2 }, { 111, 10, -2 }, { 2697, 10, -2 }, { 109, 10, -2 }, { -36, 10, -2 }, { 794, 10, -2 }, { -77, 10, -1 }, { -121, 10, -2 }, { 5, 10, -1 }, { -75, 10, -2 }, { 4, 10, -2 }, { -234, 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 { 943943, 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 { 2888, 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, 30, 96, 324, 217, 78, 74, 253, 13, 208, 273, 116, 23, 337, 182, 83, 262, 201, 269, 196, 221, 235, 336, 174, 316, 243, 259, 348, 63, 277, 135, 346, 42, 11, 36, 162, 77, 248, 9, 170, 347, 130, 4, 308, 206, 271, 34, 113, 315, 2, 338, 41, 305, 177, 288, 65, 129, 224, 328, 60, 104, 149, 294, 147, 18, 343, 240, 118, 145, 220, 295, 155, 270, 97, 307, 7, 192, 87, 16, 344, 321, 211, 143, 186, 318, 179, 330, 101, 22, 228, 3, 209, 142, 105, 123, 69, 257, 286, 266, 141, 10, 47, 190, 203, 261, 327, 48, 80, 258, 335, 193, 254, 14, 146, 111, 296, 99, 309, 313, 35, 234, 246, 323, 322, 342, 264, 184, 268, 317, 39, 29, 185, 199, 175, 231, 167, 124, 45, 319, 247, 239, 242, 237, 178, 68, 90, 108, 84, 207, 233, 173, 349, 122, 255, 212, 169, 61, 281, 194, 191, 89, 230, 44, 289, 302, 225, 37, 5, 119, 285, 310, 117, 46, 263, 31, 334, 82, 156, 40, 297, 70, 172, 127, 161, 265, 314, 227, 320, 66, 81, 62, 279, 251, 278, 329, 229, 301, 75, 79, 241, 159, 274, 107, 311, 249, 200, 306, 88, 120, 110, 138, 180, 136, 93, 106, 71, 92, 137, 25, 292, 299, 128, 19, 213, 188, 202, 150, 183, 222, 283, 204, 267, 131, 245, 86, 215, 125, 256, 341, 6, 216, 157, 95, 26, 151, 351, 197, 27, 91, 176, 345, 160, 331, 187, 98, 205, 59, 94, 114, 132, 325, 76, 134, 250, 20, 148, 144, 49, 171, 189, 24, 272, 340, 232, 43, 333, 244, 12, 168, 109, 223, 126, 298, 57, 326, 158, 195, 121, 312, 56, 73, 139, 133, 291, 236, 50, 112, 115, 53, 293, 252, 260, 152, 181, 218, 214, 163, 275, 304, 284, 103, 280, 226, 52, 300, 154, 210, 15, 198, 100, 64, 140, 38, 166, 350, 276, 85, 282, 67, 21, 290, 17, 287, 332, 55, 58, 165, 164, 32, 51, 28, 303, 153, 238, 219, 54, 339, 8, 102, 72, 33 } } } } }, 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 { "27", "1 -0.46", "10 0.5", "11 0.62", "12 0.62", "13 0.3", "14 0.3", "15 -0.05", "16 0.37", "19 0.23", "2 -0.38", "20 0.41", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.11", "29 0.15", "3 -0.08", "32 0.4", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.42", "7 -0.42", "8 -0.87", "9 0.03" } }, { 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 { 84, 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 { "7", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "1 8 donor", "5 3 21 22 23 24 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 24, 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 2 } } }