PC-Compounds ::= { { id { id cid 16222096 }, 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, 51 }, element { i, f, 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, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 22, 24, 26, 10, 45, 18, 12, 13, 18, 11, 16, 38, 20, 25, 48, 11, 12, 13, 14, 31, 32, 33, 34, 35, 15, 36, 37, 17, 39, 40, 17, 41, 42, 43, 44, 19, 20, 21, 22, 23, 46, 24, 24, 47, 26, 27, 28, 29, 49, 30, 50, 30, 51 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 14, bottom 10, below 31, parity counterclockwise, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -545, 10, -3 }, { 33798, 10, -4 }, { 50808, 10, -4 }, { 5137, 10, -4 }, { -32588, 10, -4 }, { 8962, 10, -4 }, { -4317, 10, -4 }, { -41934, 10, -4 }, { 12103, 10, -4 }, { -22908, 10, -4 }, { -28392, 10, -4 }, { -8598, 10, -4 }, { -17509, 10, -4 }, { -28473, 10, -4 }, { -3477, 10, -3 }, { -47771, 10, -4 }, { -48486, 10, -4 }, { 7394, 10, -4 }, { 18753, 10, -4 }, { 20839, 10, -4 }, { 27469, 10, -4 }, { 31674, 10, -4 }, { 38302, 10, -4 }, { 40404, 10, -4 }, { 8167, 10, -4 }, { 4722, 10, -4 }, { 7692, 10, -4 }, { 823, 10, -4 }, { 3791, 10, -4 }, { 358, 10, -4 }, { -21972, 10, -4 }, { -6229, 10, -4 }, { -4425, 10, -4 }, { -18706, 10, -4 }, { -20363, 10, -4 }, { -34018, 10, -4 }, { -18379, 10, -4 }, { -47916, 10, -4 }, { -35662, 10, -4 }, { -28256, 10, -4 }, { -57853, 10, -4 }, { -4194, 10, -3 }, { -55487, 10, -4 }, { -52414, 10, -4 }, { -39413, 10, -4 }, { 2593, 10, -3 }, { 451, 10, -2 }, { 813, 10, -3 }, { 10021, 10, -4 }, { -181, 10, -3 }, { 3429, 10, -4 } }, y { { 6224, 10, -3 }, { 12602, 10, -4 }, { -5052, 10, -4 }, { 22659, 10, -4 }, { -32492, 10, -4 }, { -26351, 10, -4 }, { -26471, 10, -4 }, { -1068, 10, -3 }, { 3984, 10, -4 }, { -24433, 10, -4 }, { -10204, 10, -4 }, { -24906, 10, -4 }, { -29952, 10, -4 }, { -3605, 10, -4 }, { 1028, 10, -3 }, { 2691, 10, -4 }, { 969, 10, -3 }, { -24328, 10, -4 }, { -19006, 10, -4 }, { -5286, 10, -4 }, { -28022, 10, -4 }, { -568, 10, -4 }, { -23304, 10, -4 }, { -9578, 10, -4 }, { 17044, 10, -4 }, { 2621, 10, -3 }, { 20889, 10, -4 }, { 39154, 10, -4 }, { 33831, 10, -4 }, { 42965, 10, -4 }, { -4265, 10, -4 }, { -33697, 10, -4 }, { -16037, 10, -4 }, { -40727, 10, -4 }, { -24611, 10, -4 }, { -9781, 10, -4 }, { -2478, 10, -4 }, { -16204, 10, -4 }, { 14377, 10, -4 }, { 17056, 10, -4 }, { 1809, 10, -4 }, { 8689, 10, -4 }, { 4349, 10, -4 }, { 1984, 10, -3 }, { -34508, 10, -4 }, { -3874, 10, -3 }, { -30314, 10, -4 }, { 735, 10, -4 }, { 1391, 10, -3 }, { 46109, 10, -4 }, { 36573, 10, -4 } }, z { { 6377, 10, -4 }, { 578, 10, -3 }, { 17662, 10, -4 }, { -28514, 10, -4 }, { 9803, 10, -4 }, { -24053, 10, -4 }, { -5252, 10, -4 }, { -3854, 10, -4 }, { -9077, 10, -4 }, { 3028, 10, -4 }, { 1804, 10, -4 }, { 8521, 10, -4 }, { -10214, 10, -4 }, { 15663, 10, -4 }, { 15168, 10, -4 }, { -501, 10, -3 }, { 8537, 10, -4 }, { -12036, 10, -4 }, { -4274, 10, -4 }, { -2969, 10, -4 }, { 1815, 10, -4 }, { 4443, 10, -4 }, { 9226, 10, -4 }, { 10542, 10, -4 }, { -5633, 10, -4 }, { -15594, 10, -4 }, { 7785, 10, -4 }, { -12154, 10, -4 }, { 11226, 10, -4 }, { 1257, 10, -4 }, { -4851, 10, -4 }, { 14607, 10, -4 }, { 13287, 10, -4 }, { -11703, 10, -4 }, { -19317, 10, -4 }, { 22851, 10, -4 }, { 19715, 10, -4 }, { 2296, 10, -4 }, { 25289, 10, -4 }, { 951, 10, -3 }, { -9201, 10, -4 }, { -12102, 10, -4 }, { 15087, 10, -4 }, { 7263, 10, -4 }, { 318, 10, -3 }, { 864, 10, -4 }, { 13977, 10, -4 }, { -17845, 10, -4 }, { 15783, 10, -4 }, { -20081, 10, -4 }, { 2174, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F7879000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 803455, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60901, 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 { "10439779 11 18341045332735942689", "11513181 2 17703800192940630646", "12156800 1 17044340404806970085", "12553582 1 18267605562197546345", "12633257 1 18260269659329973735", "12788726 201 18193009127017792964", "13004483 165 18262228916020142856", "13122387 1 18339370673436880081", "13140716 1 18409726262193435874", "13402501 40 18190450572519411069", "13965767 371 17983874288642350714", "14466204 15 18122904493601834584", "14790565 3 17830456446918360900", "14955137 171 18050018976146019462", "15463212 79 16825586497509088761", "17093844 170 18048599209759564769", "17980427 23 18200869681858423999", "20600515 1 18261398814573892823", "20739085 24 18189045577205657066", "20764821 26 17185032765534859787", "2132832 1 17911212221070934511", "22113638 7 18342455963183243283", "238918 7 17908979911718215059", "4409770 3 17972012791745718222", "5171179 24 17552072892481772558", "6004065 56 18340750582405879269", "653340 110 17979349763886659056", "7097593 13 18263365952487481531", "86090 222 15669330621081341593", "9777508 108 17690840056052360208", "9981440 41 17038656432012747897" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58082, 10, -2 }, { 759, 10, -2 }, { 712, 10, -2 }, { 172, 10, -2 }, { 165, 10, -2 }, { 362, 10, -2 }, { -72, 10, -2 }, { -605, 10, -2 }, { 195, 10, -2 }, { 572, 10, -2 }, { 131, 10, -2 }, { -7, 10, -2 }, { -41, 10, -2 }, { 194, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1237215, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3284, 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, 241, 9, 304, 177, 293, 312, 243, 288, 226, 268, 353, 319, 302, 271, 248, 28, 285, 213, 145, 86, 46, 274, 276, 379, 354, 163, 188, 295, 287, 66, 180, 222, 106, 318, 182, 204, 45, 77, 232, 333, 345, 164, 197, 68, 244, 327, 137, 143, 257, 205, 195, 7, 148, 307, 308, 216, 229, 252, 136, 67, 201, 375, 341, 33, 242, 370, 187, 298, 178, 309, 259, 313, 20, 266, 25, 215, 279, 351, 270, 212, 278, 272, 247, 253, 230, 88, 158, 299, 214, 19, 273, 286, 105, 141, 208, 96, 89, 59, 170, 120, 377, 363, 99, 160, 340, 296, 246, 380, 300, 40, 108, 79, 211, 42, 334, 75, 269, 192, 29, 122, 325, 165, 207, 52, 62, 97, 223, 31, 277, 371, 144, 218, 235, 220, 126, 23, 189, 190, 301, 335, 261, 330, 329, 22, 133, 113, 267, 350, 234, 101, 83, 130, 265, 193, 338, 173, 262, 107, 282, 303, 343, 34, 41, 289, 155, 348, 91, 162, 225, 290, 191, 74, 14, 43, 100, 255, 81, 305, 132, 35, 347, 224, 54, 55, 134, 82, 118, 228, 361, 73, 6, 227, 140, 103, 306, 80, 161, 167, 199, 175, 364, 315, 349, 346, 321, 237, 320, 362, 36, 365, 87, 21, 219, 198, 156, 283, 357, 119, 127, 116, 356, 174, 121, 76, 112, 153, 292, 157, 326, 69, 129, 352, 8, 92, 245, 322, 149, 256, 369, 49, 376, 339, 147, 344, 124, 284, 16, 95, 373, 254, 39, 372, 93, 317, 125, 26, 359, 142, 53, 217, 337, 110, 203, 71, 169, 10, 250, 38, 367, 366, 368, 251, 13, 51, 94, 297, 236, 48, 146, 239, 231, 104, 27, 358, 185, 240, 360, 176, 342, 166, 61, 323, 378, 98, 56, 249, 78, 314, 60, 194, 57, 18, 131, 186, 291, 135, 316, 32, 183, 114, 4, 30, 209, 24, 184, 233, 50, 123, 258, 210, 150, 65, 181, 15, 179, 336, 324, 2, 260, 63, 238, 12, 159, 5, 139, 109, 264, 280, 154, 310, 70, 17, 374, 202, 332, 37, 102, 168, 221, 138, 172, 263, 3, 355, 200, 58, 281, 85, 111, 128, 11, 311, 90, 275, 294, 196, 64, 115, 328, 44, 151, 47, 331, 84, 206, 72, 117, 171, 152 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.26", "11 0.27", "12 0.22", "13 0.22", "16 0.27", "18 0.54", "19 0.09", "2 -0.19", "20 0.1", "21 -0.15", "22 0.19", "23 -0.15", "24 0.19", "25 0.1", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "30 0.08", "38 0.36", "4 -0.19", "45 0.4", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "6 -0.57", "7 -0.51", "8 -0.9", "9 -0.6" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 hydrophobe", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "4 7 10 12 13 rings", "6 19 20 21 22 23 24 rings", "6 25 26 27 28 29 30 rings", "6 8 11 14 15 16 17 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }