PC-Compound ::= { id { id cid 27454 }, 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 }, element { o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 6, 36, 13, 20, 23, 5, 7, 26, 6, 8, 24, 9, 25, 10, 27, 28, 29, 30, 31, 11, 12, 13, 32, 33, 15, 34, 16, 35, 14, 18, 19, 17, 37, 17, 38, 39, 20, 40, 21, 41, 22, 22, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 25, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 50697, 10, -4 }, { -24239, 10, -4 }, { -64262, 10, -4 }, { 1616, 10, -3 }, { 26584, 10, -4 }, { 40497, 10, -4 }, { 2967, 10, -4 }, { 24932, 10, -4 }, { 43736, 10, -4 }, { -7996, 10, -4 }, { 40294, 10, -4 }, { 50064, 10, -4 }, { -21922, 10, -4 }, { -33083, 10, -4 }, { 43276, 10, -4 }, { 53045, 10, -4 }, { 4965, 10, -3 }, { -43448, 10, -4 }, { -32571, 10, -4 }, { -53874, 10, -4 }, { -42996, 10, -4 }, { -53647, 10, -4 }, { -63861, 10, -4 }, { 25436, 10, -4 }, { 41363, 10, -4 }, { 17106, 10, -4 }, { 1296, 10, -4 }, { 1657, 10, -4 }, { 33792, 10, -4 }, { 23309, 10, -4 }, { 16633, 10, -4 }, { -6756, 10, -4 }, { -715, 10, -3 }, { 35379, 10, -4 }, { 52758, 10, -4 }, { 48821, 10, -4 }, { 40643, 10, -4 }, { 57989, 10, -4 }, { 51969, 10, -4 }, { -43093, 10, -4 }, { -24488, 10, -4 }, { -42843, 10, -4 }, { -61743, 10, -4 }, { -72902, 10, -4 }, { -64183, 10, -4 }, { -55317, 10, -4 } }, y { { -21294, 10, -4 }, { -22072, 10, -4 }, { 3275, 10, -4 }, { -8926, 10, -4 }, { -17706, 10, -4 }, { -12557, 10, -4 }, { -1393, 10, -3 }, { -18102, 10, -4 }, { 1293, 10, -4 }, { -4918, 10, -4 }, { 12324, 10, -4 }, { 2618, 10, -4 }, { -101, 10, -2 }, { -284, 10, -4 }, { 25087, 10, -4 }, { 15383, 10, -4 }, { 26617, 10, -4 }, { -3255, 10, -4 }, { 11357, 10, -4 }, { 5918, 10, -4 }, { 2053, 10, -3 }, { 17813, 10, -4 }, { -9069, 10, -4 }, { -27918, 10, -4 }, { -12653, 10, -4 }, { -8406, 10, -4 }, { -14204, 10, -4 }, { -24131, 10, -4 }, { -22416, 10, -4 }, { -8184, 10, -4 }, { -24577, 10, -4 }, { 5139, 10, -4 }, { -4306, 10, -4 }, { 11254, 10, -4 }, { -5916, 10, -4 }, { -30195, 10, -4 }, { 33834, 10, -4 }, { 1658, 10, -3 }, { 36555, 10, -4 }, { -12598, 10, -4 }, { 13627, 10, -4 }, { 29773, 10, -4 }, { 24995, 10, -4 }, { -9529, 10, -4 }, { -17663, 10, -4 }, { -9486, 10, -4 } }, z { { -1552, 10, -4 }, { -5041, 10, -4 }, { 13063, 10, -4 }, { -7611, 10, -4 }, { -2148, 10, -4 }, { -6474, 10, -4 }, { -4161, 10, -4 }, { 13056, 10, -4 }, { -1294, 10, -4 }, { -9844, 10, -4 }, { -891, 10, -3 }, { 10941, 10, -4 }, { -6564, 10, -4 }, { -5174, 10, -4 }, { -4138, 10, -4 }, { 15713, 10, -4 }, { 8172, 10, -4 }, { 3377, 10, -4 }, { -12495, 10, -4 }, { 4678, 10, -4 }, { -11194, 10, -4 }, { -2608, 10, -4 }, { 20208, 10, -4 }, { -602, 10, -3 }, { -17415, 10, -4 }, { -17751, 10, -4 }, { 6653, 10, -4 }, { -798, 10, -3 }, { 17848, 10, -4 }, { 17428, 10, -4 }, { 16093, 10, -4 }, { -5657, 10, -4 }, { -20757, 10, -4 }, { -18535, 10, -4 }, { 17086, 10, -4 }, { -4989, 10, -4 }, { -10014, 10, -4 }, { 25309, 10, -4 }, { 1189, 10, -3 }, { 8858, 10, -4 }, { -19369, 10, -4 }, { -16895, 10, -4 }, { -1642, 10, -4 }, { 26367, 10, -4 }, { 13425, 10, -4 }, { 27049, 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 "00006B3E00000052" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 661446, 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 { 40596, 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 { "10 15 18259986006678029073", "10319926 262 17676770885957634245", "11070050 100 17385716985552603682", "11088757 655 17388271293283651627", "11405975 8 18410004425766224454", "11475781 23 12103287036578786571", "11595378 159 16878210970744806124", "12596602 18 18409174294645035531", "12616971 3 18201148884623277542", "12892183 10 17895194355636604479", "12925494 130 18118960292101279669", "13955234 65 18340486647759535730", "14251764 75 18049446139099411180", "15183329 4 11167950143087375227", "15188451 53 16298387994062710107", "15348495 7 18333453148721178019", "16760501 71 18411704322192378021", "17810953 82 18413668015863617844", "17844677 252 18340209583402027479", "17870717 6 11167939169767583589", "1813 80 16008751311730530165", "19377110 9 18040994094104778091", "20028762 73 12829479359857576816", "20691028 202 18130791106072386737", "21315764 119 11455897953488298755", "21792934 111 17968106301028556717", "2215653 11 9871753481356387785", "22849339 104 14117219724756026645", "23559900 14 18129943360842611910", "25122255 55 8070032194038815809", "25269216 80 14907604775301069589", "3882209 13 17250908317477747547", "397830 11 18334864952243508187", "465052 167 11963386319969755224", "5104073 3 18115024100449428569", "531348 171 11747209196039881995", "5364581 5 18261681471463493545", "57724786 102 17846505785581904591", "59682541 52 10303542658488405169", "653340 110 17896326993983820482", "8988823 20 12829498081545724846", "960060 61 12751242540757149300" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45074, 10, -2 }, { 1789, 10, -2 }, { 269, 10, -2 }, { 144, 10, -2 }, { 998, 10, -2 }, { 67, 10, -2 }, { -55, 10, -2 }, { 665, 10, -2 }, { -695, 10, -2 }, { -267, 10, -2 }, { 9, 10, -2 }, { 76, 10, -2 }, { 6, 10, -2 }, { 175, 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 { 943889, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 255, 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 { 82, 234, 293, 71, 16, 181, 384, 141, 400, 32, 117, 415, 14, 46, 367, 155, 125, 292, 7, 266, 282, 113, 175, 423, 151, 69, 217, 8, 306, 74, 165, 381, 56, 185, 315, 264, 9, 283, 53, 405, 272, 411, 250, 431, 20, 76, 353, 358, 114, 200, 29, 248, 174, 357, 334, 401, 297, 261, 398, 422, 98, 203, 330, 1, 352, 243, 133, 278, 36, 169, 432, 403, 221, 320, 27, 70, 11, 323, 351, 268, 136, 354, 259, 166, 227, 428, 208, 286, 373, 256, 10, 364, 79, 388, 366, 340, 131, 305, 159, 65, 142, 40, 362, 173, 404, 316, 426, 346, 383, 319, 339, 201, 237, 190, 22, 213, 61, 291, 238, 123, 132, 214, 380, 279, 375, 312, 138, 392, 189, 31, 152, 333, 249, 290, 255, 24, 84, 78, 73, 318, 301, 285, 6, 277, 107, 348, 105, 324, 156, 5, 378, 397, 187, 104, 37, 23, 396, 17, 251, 257, 421, 308, 193, 409, 321, 92, 139, 328, 254, 59, 427, 412, 26, 83, 202, 331, 180, 130, 33, 160, 177, 281, 424, 307, 371, 149, 349, 86, 263, 158, 406, 77, 171, 298, 43, 163, 399, 110, 387, 211, 42, 329, 21, 326, 270, 389, 347, 121, 94, 162, 219, 343, 408, 418, 336, 178, 183, 355, 50, 311, 386, 231, 197, 233, 3, 245, 370, 287, 414, 109, 51, 391, 309, 395, 294, 115, 267, 137, 235, 335, 218, 164, 100, 81, 140, 4, 269, 327, 101, 313, 135, 258, 192, 209, 359, 374, 226, 303, 382, 134, 44, 284, 99, 54, 413, 239, 204, 48, 126, 322, 280, 34, 246, 148, 212, 215, 186, 317, 72, 417, 194, 2, 229, 332, 385, 344, 240, 369, 390, 206, 172, 265, 80, 88, 39, 429, 182, 379, 338, 58, 337, 124, 198, 365, 232, 407, 122, 25, 57, 49, 425, 62, 147, 368, 170, 244, 41, 64, 108, 161, 342, 45, 236, 402, 222, 146, 38, 296, 271, 252, 184, 393, 420, 253, 90, 97, 230, 304, 394, 95, 102, 434, 275, 289, 191, 416, 52, 167, 168, 410, 127, 157, 225, 241, 325, 299, 310, 103, 144, 106, 55, 360, 96, 112, 179, 273, 145, 262, 153, 87, 35, 196, 60, 91, 216, 67, 199, 150, 433, 63, 274, 260, 119, 228, 75, 341, 247, 68, 314, 242, 350, 376, 30, 93, 345, 220, 176, 66, 295, 430, 116, 143, 377, 13, 47, 288, 15, 356, 129, 300, 435, 18, 154, 372, 361, 118, 12, 276, 28, 207, 223, 19, 419, 128, 224, 210, 205, 188, 363, 195, 302, 120, 89, 111, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.68", "10 0.06", "11 -0.15", "12 -0.15", "13 0.42", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.28", "26 0.36", "3 -0.36", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.27", "6 0.42", "7 0.27", "9 -0.14" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 14 18 19 20 21 22 rings", "6 9 11 12 15 16 17 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }