PC-Compounds ::= { { id { id cid 5281024 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19 }, aid2 { 14, 50, 14, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 14, 33, 34, 16, 35, 12, 13, 36, 37, 15, 38, 39, 17, 40, 41, 19, 42, 43, 18, 44, 45, 46, 47, 20, 48, 49, 20 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple } }, stereo { planar { left 10, ltop 8, lbottom 35, right 16, rtop 18, rbottom 44, parity same, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 51324, 10, -4 }, { 47318, 10, -4 }, { 3777, 10, -4 }, { -4392, 10, -4 }, { 14963, 10, -4 }, { -15219, 10, -4 }, { 23567, 10, -4 }, { -26412, 10, -4 }, { 35377, 10, -4 }, { -3457, 10, -3 }, { -11184, 10, -4 }, { -282, 10, -4 }, { -5686, 10, -4 }, { 45029, 10, -4 }, { -53, 10, -2 }, { -36122, 10, -4 }, { -16888, 10, -4 }, { -30109, 10, -4 }, { -13991, 10, -4 }, { -212, 10, -2 }, { -2813, 10, -4 }, { 8156, 10, -4 }, { 2502, 10, -4 }, { -8925, 10, -4 }, { 21279, 10, -4 }, { 10598, 10, -4 }, { -19649, 10, -4 }, { -10438, 10, -4 }, { 17186, 10, -4 }, { 27403, 10, -4 }, { -22193, 10, -4 }, { -33202, 10, -4 }, { 40976, 10, -4 }, { 31458, 10, -4 }, { -39845, 10, -4 }, { -17003, 10, -4 }, { -18145, 10, -4 }, { 6649, 10, -4 }, { 5577, 10, -4 }, { 1197, 10, -4 }, { 28, 10, -4 }, { 3325, 10, -4 }, { -1071, 10, -3 }, { -42596, 10, -4 }, { -12761, 10, -4 }, { -23776, 10, -4 }, { -22604, 10, -4 }, { -38245, 10, -4 }, { -24655, 10, -4 }, { 57711, 10, -4 } }, y { { 7689, 10, -4 }, { -1454, 10, -3 }, { -21682, 10, -4 }, { -21875, 10, -4 }, { -11254, 10, -4 }, { -32692, 10, -4 }, { -1157, 10, -3 }, { -31818, 10, -4 }, { -1852, 10, -4 }, { -19262, 10, -4 }, { 33395, 10, -4 }, { 28682, 10, -4 }, { 3848, 10, -3 }, { -388, 10, -3 }, { 23698, 10, -4 }, { -9694, 10, -4 }, { 43072, 10, -4 }, { -9209, 10, -4 }, { 11931, 10, -4 }, { 238, 10, -3 }, { -19815, 10, -4 }, { -31623, 10, -4 }, { -23358, 10, -4 }, { -12004, 10, -4 }, { -12928, 10, -4 }, { -1278, 10, -4 }, { -32308, 10, -4 }, { -42529, 10, -4 }, { -9455, 10, -4 }, { -21761, 10, -4 }, { -33211, 10, -4 }, { -40301, 10, -4 }, { -2882, 10, -4 }, { 8376, 10, -4 }, { -17936, 10, -4 }, { 41364, 10, -4 }, { 25158, 10, -4 }, { 37004, 10, -4 }, { 20782, 10, -4 }, { 46824, 10, -4 }, { 30531, 10, -4 }, { 21184, 10, -4 }, { 31757, 10, -4 }, { -1326, 10, -4 }, { 46675, 10, -4 }, { 34853, 10, -4 }, { 51231, 10, -4 }, { -8345, 10, -4 }, { -18317, 10, -4 }, { 6391, 10, -4 } }, z { { -3893, 10, -4 }, { -61, 10, -2 }, { -2023, 10, -4 }, { -14974, 10, -4 }, { -1972, 10, -4 }, { -15892, 10, -4 }, { 10733, 10, -4 }, { -5436, 10, -4 }, { 109, 10, -2 }, { -6561, 10, -4 }, { -3359, 10, -4 }, { 6351, 10, -4 }, { -16688, 10, -4 }, { -558, 10, -4 }, { 19917, 10, -4 }, { 2725, 10, -4 }, { -25899, 10, -4 }, { 16446, 10, -4 }, { 18654, 10, -4 }, { 17629, 10, -4 }, { 6511, 10, -4 }, { -486, 10, -4 }, { -23386, 10, -4 }, { -16499, 10, -4 }, { -10768, 10, -4 }, { -3125, 10, -4 }, { -25928, 10, -4 }, { -15026, 10, -4 }, { 19402, 10, -4 }, { 121, 10, -2 }, { 4547, 10, -4 }, { -6977, 10, -4 }, { 20254, 10, -4 }, { 10379, 10, -4 }, { -15993, 10, -4 }, { 1438, 10, -4 }, { -5349, 10, -4 }, { 8128, 10, -4 }, { 1512, 10, -4 }, { -14924, 10, -4 }, { -21617, 10, -4 }, { 26198, 10, -4 }, { 25008, 10, -4 }, { 116, 10, -4 }, { -35374, 10, -4 }, { -28101, 10, -4 }, { -21362, 10, -4 }, { 23744, 10, -4 }, { 19019, 10, -4 }, { -11224, 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 "0050950000000010" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 14125, 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 { 25431, 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 { "11045515 52 18336261344309856435", "14202776 33 18044968717507726422", "14251751 93 18127700327194093634", "14840074 17 18338538385804972937", "18336668 15 18126845134253001265", "20600515 1 18059303174298472503", "238 59 16896796866340165125", "26353 1 18189041152762198961", "445580 44 18263063505765304464", "5282940 2 17763750188113253025" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39985, 10, -2 }, { 729, 10, -2 }, { 577, 10, -2 }, { 223, 10, -2 }, { 1102, 10, -2 }, { 601, 10, -2 }, { -13, 10, -2 }, { -479, 10, -2 }, { 1, 10, -1 }, { -431, 10, -2 }, { -457, 10, -2 }, { -148, 10, -2 }, { 185, 10, -2 }, { 11, 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 { 743049, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 16, 125, 20, 170, 94, 299, 336, 124, 141, 1, 89, 164, 38, 225, 147, 318, 320, 280, 213, 56, 338, 142, 19, 154, 361, 211, 343, 197, 12, 175, 134, 276, 185, 342, 171, 117, 71, 244, 119, 261, 28, 66, 313, 156, 355, 193, 247, 75, 182, 65, 25, 116, 40, 32, 191, 63, 319, 238, 184, 96, 24, 218, 199, 83, 34, 4, 143, 341, 201, 99, 256, 231, 87, 17, 3, 266, 259, 351, 31, 131, 157, 332, 345, 72, 200, 130, 359, 229, 37, 14, 73, 161, 308, 301, 95, 262, 68, 97, 80, 21, 204, 220, 270, 78, 152, 52, 82, 322, 84, 159, 329, 127, 223, 317, 277, 27, 158, 61, 102, 214, 323, 219, 334, 160, 227, 331, 245, 69, 290, 316, 108, 321, 279, 62, 77, 85, 58, 105, 293, 340, 104, 294, 137, 118, 246, 242, 148, 91, 186, 43, 310, 107, 241, 228, 179, 126, 103, 295, 258, 305, 302, 51, 122, 190, 291, 88, 298, 315, 169, 354, 6, 233, 352, 172, 9, 2, 121, 284, 328, 346, 253, 110, 151, 335, 47, 192, 337, 113, 194, 76, 136, 282, 15, 234, 26, 86, 230, 188, 189, 250, 363, 268, 347, 226, 275, 54, 187, 333, 339, 5, 183, 18, 362, 149, 81, 269, 106, 13, 79, 248, 138, 286, 8, 70, 23, 203, 133, 274, 178, 35, 59, 239, 67, 236, 289, 46, 132, 30, 360, 167, 48, 115, 205, 42, 44, 263, 356, 74, 128, 353, 254, 163, 325, 364, 288, 53, 367, 64, 209, 267, 145, 265, 45, 240, 348, 150, 208, 123, 140, 93, 165, 50, 311, 344, 307, 139, 222, 101, 33, 306, 22, 350, 278, 216, 146, 11, 177, 173, 303, 207, 314, 112, 252, 296, 251, 271, 153, 90, 297, 312, 210, 202, 120, 324, 243, 129, 309, 255, 232, 10, 36, 100, 55, 217, 237, 114, 111, 349, 41, 168, 273, 357, 166, 60, 300, 215, 98, 264, 135, 155, 49, 327, 283, 181, 221, 144, 260, 235, 212, 292, 29, 249, 285, 195, 7, 365, 180, 224, 92, 326, 272, 257, 39, 198, 358, 206, 57, 330, 304, 174, 196, 162, 281, 287, 366, 109, 176 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.65", "10 -0.29", "14 0.66", "15 0.2", "16 -0.29", "18 0.34", "19 -0.2", "2 -0.57", "20 -0.2", "35 0.15", "44 0.15", "50 0.5", "8 0.14", "9 0.06" } }, { 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 { 12, 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 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "3 1 2 14 anion", "5 11 12 13 15 19 hydrophobe" } } }, 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 1 } } }