PC-Compounds ::= { { id { id cid 4261 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 19, 20, 15, 19, 9, 19, 35, 15, 16, 36, 17, 44, 45, 26, 28, 9, 11, 12, 29, 30, 13, 14, 15, 13, 31, 14, 32, 33, 34, 17, 18, 21, 23, 37, 22, 38, 39, 24, 40, 25, 26, 24, 41, 42, 27, 43, 46, 28, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 41752, 10, -4 }, { -43142, 10, -4 }, { 28486, 10, -4 }, { 26731, 10, -4 }, { -3927, 10, -3 }, { -42803, 10, -4 }, { 64161, 10, -4 }, { 2576, 10, -4 }, { 16183, 10, -4 }, { -22626, 10, -4 }, { -4027, 10, -4 }, { -3287, 10, -4 }, { -16674, 10, -4 }, { -15934, 10, -4 }, { -35805, 10, -4 }, { -51374, 10, -4 }, { -53015, 10, -4 }, { -61425, 10, -4 }, { 31973, 10, -4 }, { 48126, 10, -4 }, { -65027, 10, -4 }, { 58525, 10, -4 }, { -73437, 10, -4 }, { -75238, 10, -4 }, { 71535, 10, -4 }, { 55286, 10, -4 }, { 80953, 10, -4 }, { 76798, 10, -4 }, { 17084, 10, -4 }, { 17797, 10, -4 }, { 457, 10, -4 }, { 185, 10, -3 }, { -21646, 10, -4 }, { -20368, 10, -4 }, { 30408, 10, -4 }, { -32186, 10, -4 }, { -60897, 10, -4 }, { 40655, 10, -4 }, { 52777, 10, -4 }, { -66567, 10, -4 }, { -81399, 10, -4 }, { -84591, 10, -4 }, { 74487, 10, -4 }, { -3408, 10, -3 }, { -44409, 10, -4 }, { 45225, 10, -4 }, { 91221, 10, -4 }, { 83758, 10, -4 } }, y { { -58, 10, -2 }, { -15495, 10, -4 }, { -11359, 10, -4 }, { -22294, 10, -4 }, { 1645, 10, -4 }, { 24606, 10, -4 }, { 29031, 10, -4 }, { -25839, 10, -4 }, { -31531, 10, -4 }, { -15325, 10, -4 }, { -18614, 10, -4 }, { -27864, 10, -4 }, { -13338, 10, -4 }, { -22587, 10, -4 }, { -9806, 10, -4 }, { 8994, 10, -4 }, { 20168, 10, -4 }, { 47, 10, -2 }, { -13006, 10, -4 }, { 4279, 10, -4 }, { 27239, 10, -4 }, { 112, 10, -2 }, { 11772, 10, -4 }, { 23042, 10, -4 }, { 6499, 10, -4 }, { 22344, 10, -4 }, { 13112, 10, -4 }, { 24227, 10, -4 }, { -34236, 10, -4 }, { -40708, 10, -4 }, { -17095, 10, -4 }, { -33481, 10, -4 }, { -8101, 10, -4 }, { -24202, 10, -4 }, { -22555, 10, -4 }, { 5608, 10, -4 }, { -3874, 10, -4 }, { 11513, 10, -4 }, { -326, 10, -4 }, { 36041, 10, -4 }, { 8516, 10, -4 }, { 28548, 10, -4 }, { -226, 10, -3 }, { 19636, 10, -4 }, { 32794, 10, -4 }, { 26412, 10, -4 }, { 967, 10, -3 }, { 29736, 10, -4 } }, z { { 2858, 10, -4 }, { -15099, 10, -4 }, { 20763, 10, -4 }, { 378, 10, -4 }, { 45, 10, -3 }, { 16826, 10, -4 }, { -12673, 10, -4 }, { 1061, 10, -4 }, { 3867, 10, -4 }, { -4136, 10, -4 }, { 10929, 10, -4 }, { -11377, 10, -4 }, { 8322, 10, -4 }, { -13985, 10, -4 }, { -6856, 10, -4 }, { 108, 10, -4 }, { 813, 10, -3 }, { -8412, 10, -4 }, { 9119, 10, -4 }, { 10785, 10, -4 }, { 7624, 10, -4 }, { 2472, 10, -4 }, { -8921, 10, -4 }, { -902, 10, -4 }, { 2135, 10, -4 }, { -4975, 10, -4 }, { -5669, 10, -4 }, { -12821, 10, -4 }, { 14455, 10, -4 }, { -1903, 10, -4 }, { 20706, 10, -4 }, { -19129, 10, -4 }, { 16433, 10, -4 }, { -23777, 10, -4 }, { -9085, 10, -4 }, { 6511, 10, -4 }, { -1494, 10, -3 }, { 14281, 10, -4 }, { 1959, 10, -3 }, { 13816, 10, -4 }, { -15555, 10, -4 }, { -1299, 10, -4 }, { 7839, 10, -4 }, { 17792, 10, -4 }, { 22554, 10, -4 }, { -507, 10, -3 }, { -6144, 10, -4 }, { -1906, 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 "000010A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 886239, 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 { 50749, 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 { "10533779 1 18335407007113177268", "11273773 42 18411696595614518399", "1200032 147 18260547818997977954", "12013929 112 18341346518119305422", "12895837 130 18412262861388427447", "13248334 5 18121216481166248122", "14150022 121 17824272707381583099", "14251764 75 18333449859213949178", "14394314 77 18261394472299380917", "14428016 204 18040156218751463365", "14617042 71 18338238159935185441", "14664723 55 18411145748932080860", "14840074 17 18259981574098018269", "14931854 50 17704356558898720704", "15064981 113 17417549003003144764", "15064981 194 18045226183037496870", "15198563 99 17628615747407020359", "15510800 12 11527655401762126372", "15685185 35 18335705000090548141", "15840311 113 18335423405297378143", "16120349 67 18342464763677176194", "16992752 21 18129089195681007455", "17899979 129 18340773650480216102", "190975 80 8862941668021826854", "19438510 23 18186521029477804818", "2026 5 10375867472860548797", "20691028 202 18262517134596888644", "21298829 104 18408886247862251812", "21307412 95 13758067532939655799", "21585482 111 18189332381673261197", "23569943 247 9871745806967814053", "270888 7 18408040732305637034", "2748736 6 18409443700420817328", "2838139 119 18200590414779596910", "397830 11 17968386680197874379", "4058900 60 18408885135708828570", "4169191 19 18335414639554398797", "4258327 124 18412260632637841867", "4366758 26 18409455777659020156", "445580 204 18342175579228524240", "508180 173 17988923426741735824", "54583773 228 18412254044685570061", "5718773 13 10159700192192889998", "57634706 229 17968950807019696834", "57724786 102 18260540113927252114", "5911458 16 18409167718580937628", "59682541 52 16774083947520254086", "6673363 416 18126286586825746159", "7970288 3 9295298231106556452", "9689198 14 18260553324660689282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53869, 10, -2 }, { 25, 10, 0 }, { 407, 10, -2 }, { 14, 10, -1 }, { 1439, 10, -2 }, { 32, 10, -2 }, { -12, 10, -2 }, { -3099, 10, -2 }, { 479, 10, -2 }, { 17, 10, -2 }, { 36, 10, -2 }, { 7, 10, -2 }, { 4, 10, -2 }, { -377, 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 { 116056, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 293, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 234, 184, 300, 59, 93, 333, 36, 319, 235, 130, 403, 343, 57, 149, 142, 280, 314, 80, 103, 228, 387, 363, 352, 351, 334, 91, 89, 109, 241, 374, 404, 259, 209, 433, 27, 301, 195, 190, 40, 173, 365, 395, 34, 281, 384, 117, 303, 46, 87, 108, 264, 5, 276, 335, 54, 176, 289, 293, 15, 358, 137, 164, 398, 62, 250, 123, 110, 113, 422, 377, 148, 399, 95, 44, 414, 360, 249, 431, 23, 214, 349, 169, 364, 295, 345, 112, 270, 239, 185, 321, 415, 248, 88, 311, 97, 350, 240, 262, 212, 49, 430, 408, 14, 346, 39, 225, 263, 288, 313, 51, 327, 283, 298, 425, 401, 211, 122, 421, 252, 19, 229, 420, 200, 406, 410, 194, 177, 383, 308, 56, 223, 309, 362, 171, 245, 61, 152, 325, 140, 306, 354, 312, 33, 134, 64, 326, 138, 99, 419, 178, 409, 25, 107, 268, 429, 188, 265, 124, 144, 369, 24, 359, 423, 118, 357, 70, 198, 79, 202, 424, 247, 189, 50, 302, 426, 322, 330, 329, 47, 186, 307, 254, 133, 131, 155, 331, 416, 332, 344, 317, 217, 394, 153, 210, 26, 104, 411, 402, 258, 405, 127, 43, 318, 141, 274, 337, 413, 69, 407, 90, 151, 428, 30, 260, 92, 222, 266, 174, 52, 287, 267, 417, 4, 233, 41, 341, 136, 275, 242, 159, 172, 376, 191, 163, 154, 208, 192, 273, 432, 418, 8, 20, 160, 63, 73, 320, 120, 75, 347, 66, 22, 255, 286, 60, 165, 412, 29, 292, 183, 146, 272, 342, 18, 316, 114, 9, 224, 32, 16, 371, 98, 310, 182, 101, 253, 129, 230, 434, 261, 121, 162, 7, 68, 201, 236, 299, 85, 168, 204, 368, 187, 304, 290, 21, 340, 355, 3, 338, 391, 180, 125, 119, 196, 336, 328, 348, 220, 243, 361, 28, 37, 393, 305, 392, 227, 390, 356, 6, 48, 139, 400, 205, 86, 199, 74, 380, 78, 244, 279, 271, 257, 147, 175, 84, 45, 238, 67, 397, 381, 385, 379, 42, 2, 157, 94, 76, 11, 427, 339, 158, 167, 315, 58, 353, 17, 96, 150, 145, 111, 291, 156, 38, 213, 278, 294, 246, 284, 105, 31, 207, 226, 206, 116, 367, 366, 71, 323, 82, 296, 83, 221, 55, 10, 370, 197, 203, 232, 215, 53, 388, 143, 375, 324, 35, 106, 282, 396, 102, 219, 166, 135, 269, 218, 373, 237, 372, 181, 193, 132, 128, 386, 115, 65, 389, 13, 216, 81, 378, 382, 170, 277, 256, 297, 179, 12, 285, 161, 100, 72, 251, 231, 77, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.43", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.54", "16 0.12", "17 0.1", "18 -0.15", "19 0.78", "2 -0.57", "20 0.42", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 0.16", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.37", "37 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "5 -0.55", "6 -0.9", "7 -0.62", "8 -0.14", "9 0.44" } }, { 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 { 9, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 16 17 18 21 23 24 rings", "6 7 22 25 26 27 28 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 4 } } }