PC-Compounds ::= { { id { id cid 60550343 }, 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 }, element { s, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 28, 28, 28 }, aid2 { 25, 28, 23, 27, 16, 29, 12, 13, 14, 9, 16, 41, 22, 29, 48, 10, 11, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 15, 39, 40, 18, 19, 17, 20, 21, 23, 42, 24, 43, 22, 44, 26, 45, 25, 27, 27, 46, 26, 47, 29, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, 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, single, double, single, single, single, double, single, double, double, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 6514, 10, -3 }, { -58686, 10, -4 }, { -81289, 10, -4 }, { 20235, 10, -4 }, { 78458, 10, -4 }, { -28538, 10, -4 }, { 7103, 10, -4 }, { 59679, 10, -4 }, { -4767, 10, -4 }, { -12707, 10, -4 }, { -13656, 10, -4 }, { -19887, 10, -4 }, { -20809, 10, -4 }, { -35718, 10, -4 }, { -47896, 10, -4 }, { 18748, 10, -4 }, { 29971, 10, -4 }, { -47644, 10, -4 }, { -59428, 10, -4 }, { 39562, 10, -4 }, { 30972, 10, -4 }, { 50119, 10, -4 }, { -58926, 10, -4 }, { -70708, 10, -4 }, { 5121, 10, -3 }, { 41597, 10, -4 }, { -70458, 10, -4 }, { 68665, 10, -4 }, { 69656, 10, -4 }, { -1506, 10, -4 }, { -20168, 10, -4 }, { -6094, 10, -4 }, { -7768, 10, -4 }, { -21192, 10, -4 }, { -25957, 10, -4 }, { -12598, 10, -4 }, { -1348, 10, -3 }, { -27383, 10, -4 }, { -39306, 10, -4 }, { -29149, 10, -4 }, { 6315, 10, -4 }, { -38729, 10, -4 }, { -59748, 10, -4 }, { 38825, 10, -4 }, { 23929, 10, -4 }, { -79688, 10, -4 }, { 42329, 10, -4 }, { 59293, 10, -4 }, { 60836, 10, -4 }, { 78161, 10, -4 } }, y { { 8984, 10, -4 }, { 34309, 10, -4 }, { 19489, 10, -4 }, { -18978, 10, -4 }, { 23813, 10, -4 }, { -12801, 10, -4 }, { -17873, 10, -4 }, { 10977, 10, -4 }, { -23751, 10, -4 }, { -31608, 10, -4 }, { -13065, 10, -4 }, { -22394, 10, -4 }, { -4471, 10, -4 }, { -4428, 10, -4 }, { 1959, 10, -4 }, { -15971, 10, -4 }, { -9565, 10, -4 }, { 15441, 10, -4 }, { -5599, 10, -4 }, { -2226, 10, -4 }, { -10959, 10, -4 }, { 39, 10, -2 }, { 21364, 10, -4 }, { 323, 10, -4 }, { 2411, 10, -4 }, { -5068, 10, -4 }, { 13804, 10, -4 }, { 22968, 10, -4 }, { 19015, 10, -4 }, { -30706, 10, -4 }, { -37839, 10, -4 }, { -38421, 10, -4 }, { -6593, 10, -4 }, { -17992, 10, -4 }, { -28713, 10, -4 }, { -17203, 10, -4 }, { 1691, 10, -4 }, { 237, 10, -3 }, { -10506, 10, -4 }, { 3133, 10, -4 }, { -14118, 10, -4 }, { 21449, 10, -4 }, { -16111, 10, -4 }, { -1135, 10, -4 }, { -16889, 10, -4 }, { -556, 10, -3 }, { -6512, 10, -4 }, { 9878, 10, -4 }, { 30554, 10, -4 }, { 27416, 10, -4 } }, z { { -19993, 10, -4 }, { 4357, 10, -4 }, { 8491, 10, -4 }, { 21818, 10, -4 }, { 12427, 10, -4 }, { -4845, 10, -4 }, { 2739, 10, -4 }, { 10322, 10, -4 }, { 8533, 10, -4 }, { -1929, 10, -4 }, { 14939, 10, -4 }, { -11839, 10, -4 }, { 4466, 10, -4 }, { -14454, 10, -4 }, { -8322, 10, -4 }, { 10003, 10, -4 }, { 2675, 10, -4 }, { -475, 10, -3 }, { -6217, 10, -4 }, { 9646, 10, -4 }, { -11144, 10, -4 }, { 2783, 10, -4 }, { 927, 10, -4 }, { -539, 10, -4 }, { -11093, 10, -4 }, { -18007, 10, -4 }, { 3033, 10, -4 }, { -9267, 10, -4 }, { 524, 10, -3 }, { 16363, 10, -4 }, { 3177, 10, -4 }, { -742, 10, -3 }, { 2155, 10, -3 }, { 21225, 10, -4 }, { -18442, 10, -4 }, { -18191, 10, -4 }, { -907, 10, -4 }, { 9941, 10, -4 }, { -22882, 10, -4 }, { -18969, 10, -4 }, { -6649, 10, -4 }, { -6332, 10, -4 }, { -8957, 10, -4 }, { 20447, 10, -4 }, { -16906, 10, -4 }, { 1105, 10, -4 }, { -28763, 10, -4 }, { 20422, 10, -4 }, { -10307, 10, -4 }, { -12397, 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 "039BECC700000001" }, { 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 { 649104, 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 { 4569, 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 { "10 15 15502376742265103438", "10280341 67 18338504283659686469", "10319926 262 12685079355082829438", "10369192 42 18343019987269067823", "10981352 41 7925627787466312520", "11135609 201 18333724720004321051", "11963148 33 10591504784264070524", "1200032 147 18186802474474179466", "12124843 1 15769776883651060756", "12760667 363 11312058755589582031", "12895836 83 18343299284217661823", "12895837 130 18267866262469960398", "1361 87 13398340347602122660", "13627167 48 17703514294427251481", "13782708 43 7997978972673045676", "13885169 86 18113344140749766605", "14150022 121 17896326986047610779", "14394314 77 18336830801873084725", "14428016 167 9295022253788900104", "14556957 393 15410348748654667696", "14931854 50 15051740793688313854", "15183329 4 15985106284706677015", "15188451 53 8646769984601928311", "15320295 40 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56, 10, -2 }, { 17, 10, -1 }, { -65, 10, -2 }, { -213, 10, -2 }, { -26, 10, -2 }, { -85, 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 { 1194494, 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 { 3133, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 196, 189, 134, 218, 120, 164, 319, 259, 162, 308, 137, 191, 109, 82, 92, 249, 318, 73, 300, 250, 295, 172, 292, 175, 202, 139, 301, 361, 239, 290, 190, 336, 273, 244, 209, 355, 296, 184, 76, 119, 254, 223, 242, 97, 243, 178, 363, 328, 298, 339, 156, 279, 317, 341, 18, 217, 338, 321, 288, 43, 87, 311, 256, 131, 58, 329, 324, 261, 303, 203, 54, 333, 198, 185, 114, 219, 364, 299, 30, 125, 153, 287, 214, 161, 359, 284, 197, 297, 72, 200, 248, 81, 269, 192, 347, 230, 313, 258, 130, 129, 19, 181, 102, 274, 272, 268, 270, 146, 159, 152, 289, 334, 322, 320, 17, 206, 225, 307, 277, 262, 246, 302, 142, 118, 59, 208, 85, 132, 234, 267, 193, 103, 124, 271, 55, 276, 108, 283, 227, 304, 207, 251, 358, 116, 174, 15, 253, 179, 70, 275, 133, 138, 110, 91, 293, 305, 233, 264, 26, 316, 343, 147, 335, 145, 177, 183, 285, 155, 204, 332, 158, 12, 216, 62, 215, 160, 346, 113, 182, 148, 94, 331, 356, 294, 167, 337, 228, 98, 237, 143, 291, 312, 315, 194, 309, 154, 221, 252, 111, 176, 90, 157, 362, 345, 36, 163, 101, 201, 40, 150, 255, 340, 211, 53, 11, 245, 195, 128, 306, 265, 266, 286, 61, 50, 126, 107, 282, 13, 350, 51, 77, 231, 99, 186, 144, 349, 88, 24, 188, 41, 348, 115, 357, 310, 180, 314, 257, 64, 281, 136, 89, 57, 226, 127, 260, 213, 33, 49, 168, 44, 14, 222, 241, 123, 52, 4, 80, 169, 220, 149, 351, 247, 212, 31, 342, 69, 141, 323, 165, 38, 140, 3, 48, 238, 106, 360, 71, 122, 6, 224, 60, 105, 232, 100, 96, 39, 93, 42, 46, 187, 25, 27, 45, 205, 240, 79, 210, 84, 135, 83, 7, 112, 352, 104, 171, 229, 170, 344, 34, 47, 278, 326, 37, 32, 74, 327, 28, 10, 23, 75, 353, 35, 121, 280, 354, 236, 199, 63, 68, 16, 173, 65, 9, 330, 66, 95, 166, 117, 325, 8, 22, 29, 86, 78, 2, 21, 5, 56, 20, 235, 151, 67, 263 } } } } }, 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 -0.33", "12 0.27", "13 0.27", "14 0.41", "15 -0.14", "16 0.54", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.12", "23 0.19", "24 -0.15", "25 0.1", "26 -0.15", "27 0.19", "28 0.29", "29 0.57", "3 -0.19", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "5 -0.57", "6 -0.81", "7 -0.73", "8 -0.55", "9 0.3" } }, { 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 { 68, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "6 1 8 22 25 28 29 rings", "6 15 18 19 23 24 27 rings", "6 17 20 21 22 25 26 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 29, 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 6 } } }