PC-Compounds ::= { { id { id cid 9594345 }, 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 }, element { cl, cl, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 13, 13, 14, 14, 16, 16, 17, 17, 19, 19, 20 }, aid2 { 10, 15, 16, 20, 7, 18, 18, 12, 26, 27, 12, 9, 10, 11, 12, 21, 22, 13, 14, 23, 15, 24, 15, 25, 17, 18, 19, 28, 20, 29, 30 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 7, ltop -1, lbottom 4, right 12, rtop 9, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { -19583, 10, -4 }, { -5799, 10, -3 }, { 50321, 10, -4 }, { 17125, 10, -4 }, { 23047, 10, -4 }, { -978, 10, -4 }, { 514, 10, -3 }, { -26924, 10, -4 }, { -16628, 10, -4 }, { -28842, 10, -4 }, { -34473, 10, -4 }, { -3131, 10, -4 }, { -38474, 10, -4 }, { -44103, 10, -4 }, { -46104, 10, -4 }, { 38324, 10, -4 }, { 41807, 10, -4 }, { 25662, 10, -4 }, { 5501, 10, -3 }, { 60794, 10, -4 }, { -15533, 10, -4 }, { -19941, 10, -4 }, { -33026, 10, -4 }, { -40047, 10, -4 }, { -49975, 10, -4 }, { 7804, 10, -4 }, { -8014, 10, -4 }, { 35533, 10, -4 }, { 60014, 10, -4 }, { 70668, 10, -4 } }, y { { 19397, 10, -4 }, { 11322, 10, -4 }, { 14532, 10, -4 }, { -5485, 10, -4 }, { 15267, 10, -4 }, { -24411, 10, -4 }, { -2735, 10, -4 }, { -5307, 10, -4 }, { -11282, 10, -4 }, { 8429, 10, -4 }, { -13976, 10, -4 }, { -12681, 10, -4 }, { 13589, 10, -4 }, { -8816, 10, -4 }, { 4966, 10, -4 }, { 2588, 10, -4 }, { -8376, 10, -4 }, { 5103, 10, -4 }, { -7055, 10, -4 }, { 493, 10, -3 }, { -5508, 10, -4 }, { -21218, 10, -4 }, { -24731, 10, -4 }, { 24336, 10, -4 }, { -15653, 10, -4 }, { -26104, 10, -4 }, { -317, 10, -2 }, { -17044, 10, -4 }, { -14517, 10, -4 }, { 8507, 10, -4 } }, z { { 15272, 10, -4 }, { -21561, 10, -4 }, { -1106, 10, -4 }, { 344, 10, -3 }, { 11389, 10, -4 }, { 193, 10, -3 }, { 10172, 10, -4 }, { 6409, 10, -4 }, { 15642, 10, -4 }, { 5685, 10, -4 }, { -1394, 10, -4 }, { 8787, 10, -4 }, { -2986, 10, -4 }, { -10063, 10, -4 }, { -1086, 10, -3 }, { -188, 10, -3 }, { -9029, 10, -4 }, { 5033, 10, -4 }, { -14218, 10, -4 }, { -10662, 10, -4 }, { 24887, 10, -4 }, { 18949, 10, -4 }, { -882, 10, -4 }, { -3621, 10, -4 }, { -1614, 10, -3 }, { -2855, 10, -4 }, { 1401, 10, -4 }, { -10672, 10, -4 }, { -20253, 10, -4 }, { -1322, 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 "009265E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 4068, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10498660 4 18186517704666877209", "105312 117 17749390377376547351", "10591671 39 17676492778467658379", "10670039 82 18113617837656956588", "11089746 13 17967809479584759416", "11796584 16 14117526397825222836", "12403259 415 18336547217565232657", "12555020 224 17988652891210822750", "12596602 18 13984662534112701117", "12892183 10 11747203616365433727", "13668630 136 15769784550457483268", "1420 369 13398633857166905580", "14251764 30 16486401226890727135", "14573314 32 18410863170195838542", "15163728 17 17241600633550990439", "15183329 4 18335143051560553262", "15188451 53 13901906678929739436", "16994733 274 16371552719417395669", "17349148 13 15195297438573716246", "17780758 139 9871752390603636407", "17870717 6 18342740719583585493", "1813 80 12607405519990004386", "193927 3 12895071838075980840", "19784866 240 14692564442860809541", "200 152 16702310052634780906", "20300324 65 18131919251661192097", "20645477 70 17703243870902273398", "20775438 99 16768407323135059197", "21403212 168 10159434136982638047", "21637258 2 14548727422562961053", "221357 26 18131350812592061721", "22393880 68 18341039796333109359", "23402539 116 17632588136186756608", "23559900 14 18129937996180143040", "270888 7 17095794418182775981", "2838139 119 17313370219703538037", "312425 54 10231490630543184679", "351380 3 14117517649050798068", "3610482 184 17914928411622635592", "4028521 119 18335417976184376521", "5104073 3 12252474414118259588", "57724786 102 15936963029379795887", "5924683 9 12613048222675912401", "59682541 35 16950292793838053617", "59682541 52 18129651994260247959", "59755656 520 18260844674104908691", "7970288 3 13758353375407898989" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39748, 10, -2 }, { 1452, 10, -2 }, { 19, 10, -1 }, { 164, 10, -2 }, { 995, 10, -2 }, { 17, 10, -2 }, { 25, 10, -2 }, { -413, 10, -2 }, { 98, 10, -1 }, { -82, 10, -2 }, { -35, 10, -2 }, { -125, 10, -2 }, { -35, 10, -2 }, { 99, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 81526, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2311, 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, 153, 186, 176, 116, 221, 198, 97, 244, 285, 196, 115, 298, 43, 276, 310, 188, 17, 246, 129, 179, 295, 291, 152, 45, 336, 260, 82, 377, 382, 108, 321, 313, 235, 124, 318, 227, 292, 373, 220, 311, 344, 30, 355, 131, 36, 111, 24, 158, 367, 240, 317, 80, 307, 249, 5, 277, 296, 315, 226, 288, 217, 44, 32, 20, 223, 58, 278, 384, 200, 340, 314, 204, 93, 330, 160, 192, 363, 96, 280, 224, 202, 79, 182, 155, 253, 323, 63, 206, 262, 268, 242, 118, 67, 112, 342, 289, 304, 329, 53, 236, 299, 77, 132, 125, 150, 190, 171, 369, 92, 16, 213, 48, 141, 214, 128, 346, 284, 320, 327, 144, 290, 379, 13, 294, 325, 341, 117, 109, 121, 68, 270, 205, 261, 293, 326, 142, 143, 222, 263, 88, 306, 76, 243, 23, 234, 195, 75, 283, 130, 232, 269, 149, 33, 166, 38, 230, 305, 203, 365, 89, 119, 225, 172, 353, 286, 273, 215, 110, 133, 212, 201, 56, 103, 287, 94, 42, 69, 106, 169, 335, 247, 229, 252, 70, 35, 167, 187, 239, 22, 383, 371, 351, 332, 319, 99, 189, 374, 237, 250, 308, 49, 210, 78, 101, 181, 91, 248, 102, 375, 309, 34, 14, 245, 258, 157, 348, 7, 81, 241, 300, 146, 100, 95, 219, 345, 61, 231, 303, 301, 55, 39, 2, 87, 145, 123, 107, 147, 297, 366, 333, 267, 114, 271, 233, 12, 165, 331, 62, 168, 257, 31, 218, 228, 216, 281, 193, 164, 21, 41, 59, 376, 184, 316, 282, 159, 113, 358, 380, 174, 175, 154, 199, 183, 357, 64, 194, 265, 197, 25, 180, 136, 211, 10, 372, 104, 11, 18, 138, 127, 343, 8, 19, 254, 185, 207, 370, 9, 135, 338, 47, 57, 322, 350, 255, 354, 26, 359, 385, 83, 339, 50, 251, 356, 334, 178, 362, 312, 86, 98, 352, 337, 15, 274, 37, 4, 324, 73, 84, 137, 368, 156, 126, 74, 173, 381, 266, 208, 238, 272, 139, 85, 191, 275, 28, 65, 170, 51, 151, 360, 6, 364, 52, 46, 54, 3, 163, 71, 256, 29, 177, 66, 302, 162, 161, 60, 27, 148, 328, 120, 72, 259, 264, 361, 134, 122, 279, 140, 378, 349, 105, 40, 90, 209, 347 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.18", "11 -0.15", "12 0.44", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.05", "17 -0.15", "18 0.81", "19 -0.15", "2 -0.18", "20 -0.11", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.08", "30 0.15", "4 -0.09", "5 -0.57", "6 -0.85", "7 -0.51", "8 -0.14", "9 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 5 acceptor", "1 6 donor", "3 6 7 12 cation", "5 3 16 17 19 20 rings", "6 8 10 11 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }