PC-Compounds ::= { { id { id cid 43524266 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 8, 8, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 5, 9, 23, 7, 18, 11, 35, 36, 7, 10, 20, 8, 9, 21, 22, 13, 11, 12, 24, 25, 26, 14, 15, 27, 17, 28, 16, 29, 16, 30, 31, 19, 32, 19, 33, 34 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 7, bottom 10, below 20, parity any, 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 }, conformers { { x { { -8311, 10, -4 }, { 771, 10, -3 }, { 35498, 10, -4 }, { -26189, 10, -4 }, { 18364, 10, -4 }, { -14192, 10, -4 }, { 31922, 10, -4 }, { -28651, 10, -4 }, { -4888, 10, -4 }, { 17205, 10, -4 }, { -3416, 10, -3 }, { -36672, 10, -4 }, { 39847, 10, -4 }, { -4769, 10, -3 }, { -50204, 10, -4 }, { -55713, 10, -4 }, { 52241, 10, -4 }, { 47613, 10, -4 }, { 56271, 10, -4 }, { 1695, 10, -3 }, { -11437, 10, -4 }, { -12339, 10, -4 }, { 9511, 10, -4 }, { 17903, 10, -4 }, { 25167, 10, -4 }, { 7586, 10, -4 }, { -32536, 10, -4 }, { 3665, 10, -3 }, { -52112, 10, -4 }, { -5645, 10, -3 }, { -66248, 10, -4 }, { 58746, 10, -4 }, { 50285, 10, -4 }, { 65888, 10, -4 }, { -30383, 10, -4 }, { -16291, 10, -4 } }, y { { 6297, 10, -4 }, { -562, 10, -4 }, { -8669, 10, -4 }, { -20486, 10, -4 }, { -2782, 10, -4 }, { 5414, 10, -4 }, { -376, 10, -4 }, { 3768, 10, -4 }, { 3849, 10, -4 }, { -16673, 10, -4 }, { -8869, 10, -4 }, { 15133, 10, -4 }, { 9964, 10, -4 }, { -10141, 10, -4 }, { 13862, 10, -4 }, { 1225, 10, -4 }, { 11918, 10, -4 }, { -6464, 10, -4 }, { 3591, 10, -4 }, { 4444, 10, -4 }, { -1523, 10, -4 }, { 15429, 10, -4 }, { -2607, 10, -4 }, { -24555, 10, -4 }, { -18365, 10, -4 }, { -17906, 10, -4 }, { 25056, 10, -4 }, { 16433, 10, -4 }, { -19928, 10, -4 }, { 22711, 10, -4 }, { 236, 10, -4 }, { 19915, 10, -4 }, { -13229, 10, -4 }, { 4931, 10, -4 }, { -29549, 10, -4 }, { -19927, 10, -4 } }, z { { 149, 10, -2 }, { -437, 10, -4 }, { -7287, 10, -4 }, { -405, 10, -3 }, { 9055, 10, -4 }, { -8574, 10, -4 }, { 2772, 10, -4 }, { -5187, 10, -4 }, { 3359, 10, -4 }, { 15298, 10, -4 }, { -3063, 10, -4 }, { -4168, 10, -4 }, { 749, 10, -3 }, { 8, 10, -3 }, { -1027, 10, -4 }, { 1098, 10, -4 }, { 1496, 10, -4 }, { -12869, 10, -4 }, { -8885, 10, -4 }, { 172, 10, -2 }, { -16612, 10, -4 }, { -12681, 10, -4 }, { -10228, 10, -4 }, { 7711, 10, -4 }, { 2263, 10, -3 }, { 20396, 10, -4 }, { -5769, 10, -4 }, { 15587, 10, -4 }, { 1762, 10, -4 }, { -229, 10, -4 }, { 3546, 10, -4 }, { 4905, 10, -4 }, { -2092, 10, -3 }, { -13704, 10, -4 }, { -2424, 10, -4 }, { -5977, 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 "029820AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 543659, 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 { 35521, 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 { "10090160 65 16370721526389594682", "10670039 82 15864638246249694246", "11128504 68 17676492760986797420", "11287383 113 18342739641509929228", "12236239 1 17894630344287833487", "12390115 104 18270405967375641377", "12730499 353 18410862062147329002", "12788726 201 17774158985884603241", "128620 24 18186236229863941078", "13760787 19 18409161100141563195", "14123238 8 17095241419183171621", "14366163 111 18413387627260341064", "14528608 73 18186802495658832444", "14573314 32 18131634465180267549", "15885798 251 12463573971944798610", "17349148 13 16008746892557204748", "17844677 252 18201726153818568680", "1813 80 13973973120837810752", "204376 136 15213301923808147032", "20645477 70 17418099784892080142", "20681677 155 18410292519176378755", "21033648 144 15792581914430900302", "2215653 11 17561076995486462589", "2297311 6 18343588438885762077", "23035841 295 18413109454712502274", "23175994 123 17275102843138870017", "23402539 116 9223230737437829001", "23557571 272 18411141311819433548", "23559900 14 17917705824958735656", "239999 70 18273216400631517590", "300161 21 17894622631054103509", "3004659 81 18341335488226771358", "345986 75 13901356858855548206", "34797466 226 18272658982052934036", "351380 180 7925912577835827423", "3545911 37 18343021094843095844", "42 15 9007059075878031504", "4325135 7 15574719118610340227", "465052 167 15052014593379287180", "4990 188 18342459236159364910", "5104073 3 17822568288185411913", "542803 24 17312822675707941356", "59755656 520 17530682130582431114", "960060 61 16200146604087512824", "9841814 1 14333116461027140690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 1418, 10, -2 }, { 152, 10, -2 }, { 114, 10, -2 }, { 215, 10, -2 }, { 33, 10, -2 }, { -12, 10, -2 }, { -265, 10, -2 }, { 263, 10, -2 }, { -79, 10, -2 }, { -11, 10, -2 }, { 1, 10, 0 }, { 18, 10, -2 }, { 4, 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 { 781392, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 204, 228, 35, 264, 387, 77, 281, 324, 59, 90, 374, 57, 25, 312, 47, 375, 335, 259, 278, 29, 63, 109, 364, 292, 219, 74, 112, 300, 286, 164, 284, 91, 372, 200, 163, 384, 289, 68, 107, 144, 356, 393, 376, 288, 92, 305, 302, 329, 327, 325, 13, 221, 149, 295, 233, 9, 7, 316, 370, 352, 280, 332, 23, 380, 72, 216, 251, 307, 61, 333, 308, 396, 53, 366, 140, 330, 99, 283, 229, 42, 263, 349, 21, 328, 368, 365, 131, 170, 345, 95, 346, 55, 155, 156, 360, 306, 31, 297, 143, 236, 231, 395, 317, 65, 171, 141, 190, 244, 184, 242, 290, 20, 311, 174, 279, 298, 24, 119, 386, 339, 132, 383, 185, 371, 262, 36, 97, 128, 11, 309, 80, 195, 220, 363, 123, 64, 122, 45, 379, 197, 358, 83, 89, 369, 50, 255, 41, 201, 265, 230, 166, 271, 133, 299, 261, 27, 378, 227, 192, 100, 212, 296, 137, 343, 390, 183, 323, 373, 151, 235, 226, 214, 246, 367, 357, 167, 30, 177, 193, 102, 234, 304, 198, 158, 28, 147, 239, 322, 49, 196, 256, 344, 291, 232, 314, 397, 353, 287, 124, 56, 34, 70, 385, 275, 33, 118, 361, 2, 350, 40, 318, 135, 19, 54, 194, 398, 139, 241, 267, 44, 268, 199, 351, 294, 17, 224, 86, 105, 168, 207, 154, 142, 136, 93, 209, 96, 161, 175, 157, 66, 334, 26, 359, 223, 78, 173, 176, 206, 12, 134, 85, 337, 391, 270, 101, 58, 210, 117, 342, 248, 178, 179, 104, 110, 321, 60, 388, 260, 146, 125, 15, 301, 243, 186, 381, 213, 273, 215, 73, 106, 6, 114, 202, 348, 319, 76, 394, 182, 5, 382, 249, 159, 208, 81, 338, 153, 52, 252, 88, 152, 150, 69, 253, 145, 377, 14, 347, 203, 67, 303, 274, 272, 237, 218, 191, 276, 62, 46, 240, 269, 111, 4, 87, 75, 250, 121, 313, 113, 205, 22, 355, 18, 341, 127, 94, 315, 238, 211, 245, 3, 277, 392, 181, 38, 354, 48, 98, 247, 254, 222, 84, 32, 389, 16, 188, 8, 120, 162, 258, 43, 336, 148, 169, 129, 266, 82, 160, 326, 165, 293, 331, 282, 71, 103, 340, 180, 225, 310, 39, 257, 320, 116, 189, 130, 285, 187, 362, 108, 126, 138, 217, 79, 115, 172, 37, 10, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.73", "23 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.9", "5 0.44", "6 0.2", "7 0.17", "8 -0.14", "9 0.57" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 3 7 13 17 18 19 rings", "6 8 11 12 14 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }