PC-Compounds ::= { { id { id cid 6426665 }, 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 }, element { o, o, o, o, 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 }, isotope { { aid 13, value 13 }, { aid 14, value 13 }, { aid 15, value 13 }, { aid 20, value 13 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 13, 13, 20, 42, 20, 6, 7, 9, 21, 8, 22, 23, 11, 24, 25, 10, 26, 27, 28, 29, 12, 30, 31, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 20, 18, 38, 19, 39, 19, 40, 41 }, order { single, single, double, 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, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 21, 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 }, conformers { { x { { 1242, 10, -4 }, { 11194, 10, -4 }, { 16268, 10, -4 }, { 16656, 10, -4 }, { -22517, 10, -4 }, { -36383, 10, -4 }, { -21084, 10, -4 }, { -47912, 10, -4 }, { -11612, 10, -4 }, { -61634, 10, -4 }, { -23165, 10, -4 }, { -73146, 10, -4 }, { 11822, 10, -4 }, { 24618, 10, -4 }, { 28465, 10, -4 }, { 32851, 10, -4 }, { 40545, 10, -4 }, { 44931, 10, -4 }, { 48778, 10, -4 }, { 20082, 10, -4 }, { -21038, 10, -4 }, { -36465, 10, -4 }, { -38158, 10, -4 }, { -28068, 10, -4 }, { -11099, 10, -4 }, { -46282, 10, -4 }, { -48078, 10, -4 }, { -1212, 10, -3 }, { -13097, 10, -4 }, { -63224, 10, -4 }, { -61813, 10, -4 }, { -15901, 10, -4 }, { -33234, 10, -4 }, { -21891, 10, -4 }, { -73518, 10, -4 }, { -72082, 10, -4 }, { -8268, 10, -3 }, { 2996, 10, -3 }, { 43702, 10, -4 }, { 51341, 10, -4 }, { 58187, 10, -4 }, { 10606, 10, -4 } }, y { { -5984, 10, -4 }, { -17101, 10, -4 }, { 24391, 10, -4 }, { 19151, 10, -4 }, { -2302, 10, -4 }, { -6911, 10, -4 }, { 13018, 10, -4 }, { -2607, 10, -4 }, { -8392, 10, -4 }, { -7083, 10, -4 }, { 20932, 10, -4 }, { -2621, 10, -4 }, { -10901, 10, -4 }, { -7721, 10, -4 }, { 547, 10, -3 }, { -18233, 10, -4 }, { 8148, 10, -4 }, { -15554, 10, -4 }, { -2366, 10, -4 }, { 16666, 10, -4 }, { -6414, 10, -4 }, { -17868, 10, -4 }, { -3213, 10, -4 }, { 16703, 10, -4 }, { 15331, 10, -4 }, { -665, 10, -3 }, { 8306, 10, -4 }, { -4275, 10, -4 }, { -19244, 10, -4 }, { -3115, 10, -4 }, { -18016, 10, -4 }, { 18157, 10, -4 }, { 19521, 10, -4 }, { 31624, 10, -4 }, { 8295, 10, -4 }, { -6695, 10, -4 }, { -6096, 10, -4 }, { -28556, 10, -4 }, { 18373, 10, -4 }, { -23738, 10, -4 }, { -282, 10, -4 }, { 31884, 10, -4 } }, z { { 103, 10, -3 }, { 1856, 10, -3 }, { -7612, 10, -4 }, { 14503, 10, -4 }, { -2373, 10, -4 }, { 2597, 10, -4 }, { -3796, 10, -4 }, { -6531, 10, -4 }, { 6591, 10, -4 }, { -1422, 10, -4 }, { 9043, 10, -4 }, { -10303, 10, -4 }, { 8058, 10, -4 }, { 1231, 10, -4 }, { -1174, 10, -4 }, { -2807, 10, -4 }, { -7614, 10, -4 }, { -9246, 10, -4 }, { -1165, 10, -3 }, { 2914, 10, -4 }, { -1246, 10, -3 }, { 3273, 10, -4 }, { 12767, 10, -4 }, { -11392, 10, -4 }, { -7694, 10, -4 }, { -16596, 10, -4 }, { -7452, 10, -4 }, { 16735, 10, -4 }, { 7248, 10, -4 }, { 8676, 10, -4 }, { -608, 10, -4 }, { 16729, 10, -4 }, { 13067, 10, -4 }, { 7041, 10, -4 }, { -11022, 10, -4 }, { -20406, 10, -4 }, { -6206, 10, -4 }, { -1007, 10, -4 }, { -9528, 10, -4 }, { -1239, 10, -3 }, { -16657, 10, -4 }, { -4776, 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 "0062102900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 458891, 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 { 40656, 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 { "10366900 7 17821452335427815289", "10498660 4 17603861165691486252", "12011746 2 18113623386659302567", "12633257 1 12895059713372852137", "12730499 353 17967820452772916795", "13533116 47 18130787897388729645", "13675066 3 11167939169546277647", "14528608 73 18259699017522538127", "14931854 50 18335148565871027550", "1813 80 14548745014216379450", "18222031 100 17917416649949668687", "19784866 140 18413388726871948643", "200 152 18272651242816869109", "221357 26 18411139116974814749", "2215653 11 18408318904763551895", "22224240 67 9223223019255160070", "22289505 5 18407757023613376556", "23557571 272 17275111587428384305", "23559900 14 18335700585312080019", "2871803 45 18260547822670419925", "29717793 49 17989209239751387655", "300161 21 11819273378235693323", "3060560 45 18413388743973300942", "4340502 62 7925911491535954085", "465052 167 17775288296158969903" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 1329, 10, -2 }, { 211, 10, -2 }, { 118, 10, -2 }, { 2139, 10, -2 }, { 1, 10, 0 }, { -24, 10, -2 }, { -389, 10, -2 }, { 615, 10, -2 }, { -146, 10, -2 }, { -35, 10, -2 }, { -34, 10, -2 }, { -7, 10, -2 }, { -13, 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 { 782631, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2272, 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, 179, 206, 247, 28, 204, 152, 321, 178, 173, 289, 292, 140, 243, 70, 91, 242, 82, 275, 68, 89, 253, 333, 142, 257, 338, 77, 240, 281, 255, 180, 174, 99, 278, 50, 198, 277, 87, 112, 245, 303, 256, 233, 311, 54, 9, 60, 258, 214, 224, 115, 236, 326, 330, 134, 67, 5, 268, 335, 315, 13, 331, 105, 222, 63, 186, 211, 164, 102, 285, 189, 232, 158, 35, 104, 79, 304, 122, 325, 280, 295, 310, 118, 107, 312, 162, 309, 274, 161, 337, 262, 314, 241, 156, 230, 329, 80, 150, 127, 200, 146, 307, 168, 144, 36, 132, 205, 119, 190, 284, 305, 120, 124, 31, 16, 143, 239, 267, 149, 266, 218, 340, 113, 339, 271, 220, 148, 217, 62, 293, 133, 244, 261, 249, 320, 229, 94, 248, 84, 123, 327, 334, 98, 167, 39, 207, 86, 37, 95, 81, 18, 235, 27, 197, 48, 332, 212, 170, 55, 297, 300, 301, 23, 30, 141, 153, 184, 106, 42, 251, 183, 121, 175, 6, 226, 52, 43, 130, 47, 74, 4, 172, 287, 279, 254, 22, 114, 109, 192, 191, 171, 147, 237, 2, 265, 160, 259, 264, 100, 322, 59, 215, 231, 319, 165, 24, 41, 163, 137, 269, 44, 126, 228, 32, 273, 193, 238, 34, 223, 246, 159, 110, 29, 139, 3, 157, 208, 93, 57, 252, 270, 138, 323, 11, 125, 324, 21, 20, 108, 17, 299, 341, 45, 8, 83, 14, 166, 225, 65, 294, 71, 234, 203, 318, 316, 10, 73, 61, 282, 92, 313, 7, 291, 185, 78, 298, 151, 227, 58, 296, 145, 250, 283, 25, 202, 263, 135, 38, 66, 15, 88, 209, 56, 155, 26, 187, 169, 75, 136, 182, 131, 33, 154, 90, 12, 290, 96, 53, 76, 286, 194, 49, 19, 116, 103, 72, 336, 117, 210, 46, 111, 302, 213, 196, 308, 85, 64, 69, 188, 128, 129, 276, 272, 195, 177, 199, 51, 40, 317, 328, 176, 97, 201, 260, 181, 101, 216, 221, 306, 219, 288 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "13 0.63", "14 0.09", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.63", "3 -0.65", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.5", "9 0.28" } }, { 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 { "8", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "5 5 6 7 8 10 hydrophobe", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 4, covalent-unit 1, tautomers 1 } } }