PC-Compounds ::= { { id { id cid 63306239 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20 }, aid2 { 8, 8, 9, 26, 5, 27, 28, 10, 20, 6, 7, 21, 8, 22, 23, 11, 12, 10, 24, 25, 13, 14, 29, 15, 30, 17, 18, 16, 31, 16, 32, 33, 19, 34, 35, 36, 37, 20, 38, 39 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, 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 }, conformers { { x { { 6799, 10, -4 }, { 31, 10, -4 }, { 43346, 10, -4 }, { -24389, 10, -4 }, { 2979, 10, -3 }, { 23479, 10, -4 }, { 21546, 10, -4 }, { 9381, 10, -4 }, { -14144, 10, -4 }, { -21016, 10, -4 }, { 11877, 10, -4 }, { 23654, 10, -4 }, { -23528, 10, -4 }, { 4312, 10, -4 }, { 16091, 10, -4 }, { 642, 10, -3 }, { -29913, 10, -4 }, { -19622, 10, -4 }, { -33537, 10, -4 }, { -30578, 10, -4 }, { 30827, 10, -4 }, { 29514, 10, -4 }, { 23499, 10, -4 }, { -1843, 10, -3 }, { -15523, 10, -4 }, { 3112, 10, -4 }, { 482, 10, -2 }, { 48701, 10, -4 }, { 10147, 10, -4 }, { 3097, 10, -3 }, { -3201, 10, -4 }, { 17693, 10, -4 }, { 518, 10, -4 }, { -3211, 10, -3 }, { -23465, 10, -4 }, { -8737, 10, -4 }, { -23751, 10, -4 }, { -38507, 10, -4 }, { -33185, 10, -4 } }, y { { -25204, 10, -4 }, { -19787, 10, -4 }, { -4351, 10, -4 }, { -9525, 10, -4 }, { -6341, 10, -4 }, { -18388, 10, -4 }, { 6384, 10, -4 }, { -21651, 10, -4 }, { -21861, 10, -4 }, { -9484, 10, -4 }, { 9247, 10, -4 }, { 15199, 10, -4 }, { 1067, 10, -4 }, { 20928, 10, -4 }, { 2688, 10, -3 }, { 29744, 10, -4 }, { 12298, 10, -4 }, { 651, 10, -4 }, { 1263, 10, -3 }, { 1562, 10, -4 }, { -8824, 10, -4 }, { -27403, 10, -4 }, { -16679, 10, -4 }, { -25338, 10, -4 }, { -29998, 10, -4 }, { -16785, 10, -4 }, { 2628, 10, -4 }, { -12971, 10, -4 }, { 25, 10, -2 }, { 13172, 10, -4 }, { 23168, 10, -4 }, { 33723, 10, -4 }, { 38829, 10, -4 }, { 20869, 10, -4 }, { 9376, 10, -4 }, { 781, 10, -4 }, { -8159, 10, -4 }, { 21284, 10, -4 }, { 1327, 10, -4 } }, z { { -12758, 10, -4 }, { 8785, 10, -4 }, { 1512, 10, -4 }, { -11197, 10, -4 }, { -3755, 10, -4 }, { 3463, 10, -4 }, { -2706, 10, -4 }, { -1292, 10, -4 }, { 6894, 10, -4 }, { 1895, 10, -4 }, { -12342, 10, -4 }, { 7895, 10, -4 }, { 10518, 10, -4 }, { -11377, 10, -4 }, { 8861, 10, -4 }, { -776, 10, -4 }, { 5375, 10, -4 }, { 24887, 10, -4 }, { -8044, 10, -4 }, { -15838, 10, -4 }, { -14402, 10, -4 }, { 177, 10, -3 }, { 14308, 10, -4 }, { 16344, 10, -4 }, { -33, 10, -3 }, { 1798, 10, -3 }, { -4119, 10, -4 }, { 539, 10, -4 }, { -20681, 10, -4 }, { 15665, 10, -4 }, { -18891, 10, -4 }, { 17141, 10, -4 }, { -16, 10, -4 }, { 1168, 10, -3 }, { 30297, 10, -4 }, { 25972, 10, -4 }, { 29893, 10, -4 }, { -12275, 10, -4 }, { -26367, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C5F9FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 431313, 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 { "104564 63 18049732810642703668", "11370993 70 18053360374038187737", "11640471 11 17346049869981143241", "12156800 1 15891851407454052277", "12553582 1 18339933606136735048", "12596599 1 17775007855947429198", "128993 33 17905922466249866237", "13693222 7 18192722364772557219", "14251745 187 18263916657694538984", "14251751 93 17393899774335784212", "14386348 128 18046368558137861901", "14713325 29 15944049674627928508", "17357779 13 18050012082275097270", "18219364 16 18261121759297910179", "18981168 100 18263931105895775755", "192875 21 18200581592368060301", "20905425 154 18047178666263279886", "23557571 272 15913607272450461267", "238 59 18337939199396734533", "2748010 2 18265058101103590172", "350125 39 18119823640028920443", "3524813 1 17896033252632265645", "7832392 63 18200316489970147375", "81228 2 17470177950887758810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 558, 10, -2 }, { 321, 10, -2 }, { 157, 10, -2 }, { 22, 10, -2 }, { 33, 10, -2 }, { 38, 10, -2 }, { 25, 10, -2 }, { -21, 10, -2 }, { 129, 10, -2 }, { 1, 10, -2 }, { -11, 10, -1 }, { 11, 10, -2 }, { 42, 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 { 820698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2198, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 284, 78, 221, 296, 57, 121, 85, 220, 135, 39, 259, 251, 307, 55, 148, 292, 262, 17, 125, 182, 237, 226, 42, 104, 10, 175, 12, 123, 72, 247, 101, 195, 96, 228, 249, 18, 276, 106, 114, 89, 150, 286, 204, 191, 23, 240, 227, 158, 43, 306, 149, 11, 185, 77, 99, 235, 141, 264, 268, 80, 134, 211, 67, 145, 208, 25, 184, 230, 83, 97, 281, 297, 35, 282, 133, 73, 65, 50, 81, 128, 29, 15, 139, 203, 127, 258, 241, 20, 250, 53, 290, 34, 244, 155, 49, 103, 167, 215, 231, 69, 242, 5, 294, 40, 79, 71, 144, 223, 75, 174, 188, 202, 2, 173, 190, 100, 275, 166, 38, 197, 109, 279, 176, 102, 299, 91, 289, 153, 45, 4, 165, 187, 110, 246, 84, 304, 169, 271, 64, 146, 260, 60, 181, 224, 265, 218, 138, 66, 94, 41, 168, 295, 137, 219, 180, 229, 136, 194, 48, 273, 58, 140, 269, 98, 93, 124, 3, 70, 30, 151, 222, 302, 142, 56, 31, 198, 19, 288, 160, 212, 130, 300, 238, 207, 152, 52, 205, 14, 303, 161, 54, 22, 90, 27, 256, 116, 156, 143, 301, 118, 266, 213, 8, 193, 59, 86, 305, 206, 234, 179, 159, 214, 62, 37, 298, 201, 171, 13, 261, 129, 200, 163, 115, 239, 287, 147, 278, 21, 120, 232, 9, 95, 164, 257, 189, 112, 82, 245, 126, 132, 293, 107, 36, 243, 199, 46, 270, 44, 209, 51, 253, 88, 280, 274, 170, 267, 76, 192, 248, 32, 117, 217, 178, 105, 113, 216, 254, 6, 74, 63, 236, 186, 291, 285, 87, 177, 111, 47, 210, 157, 272, 255, 162, 154, 172, 33, 283, 92, 225, 16, 252, 108, 277, 7, 24, 28, 61, 68, 26, 131, 183, 119, 196, 122, 263, 233 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.17", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.73", "20 0.16", "26 0.37", "27 0.36", "28 0.36", "29 0.15", "3 -0.99", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.62", "5 0.41", "6 0.06", "7 -0.14", "8 0.57", "9 0.44" } }, { 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 { 6, 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 cation", "1 3 donor", "1 4 acceptor", "6 4 10 13 17 19 20 rings", "6 7 11 12 14 15 16 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 0, covalent-unit 1, tautomers 2 } } }