PC-Compound ::= { id { id cid 16533 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { f, o, o, o, o, o, o, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 11, 12, 29, 16, 57, 22, 27, 64, 29, 30, 9, 12, 14, 19, 10, 13, 35, 11, 18, 36, 16, 17, 15, 22, 15, 37, 38, 16, 39, 40, 23, 41, 42, 21, 24, 25, 20, 43, 44, 45, 46, 47, 21, 48, 49, 26, 27, 50, 51, 52, 53, 54, 55, 28, 56, 30, 58, 59, 60, 30, 61, 31, 32, 62, 63, 33, 65, 66, 34, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 13, bottom 10, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 18, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 16, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 23, bottom 13, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 14, bottom 11, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 11, top 21, bottom 24, below 25, parity clockwise, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 19128, 10, -4 }, { -23942, 10, -4 }, { 18881, 10, -4 }, { -38901, 10, -4 }, { -4306, 10, -3 }, { -44965, 10, -4 }, { 64079, 10, -4 }, { -5665, 10, -4 }, { 1638, 10, -4 }, { 16898, 10, -4 }, { 22383, 10, -4 }, { -20477, 10, -4 }, { -5994, 10, -4 }, { -596, 10, -4 }, { -20823, 10, -4 }, { 14785, 10, -4 }, { 38155, 10, -4 }, { 23394, 10, -4 }, { -3402, 10, -4 }, { 38616, 10, -4 }, { 43555, 10, -4 }, { -30664, 10, -4 }, { -28826, 10, -4 }, { 43956, 10, -4 }, { 43089, 10, -4 }, { 51836, 10, -4 }, { -30174, 10, -4 }, { 51318, 10, -4 }, { -36592, 10, -4 }, { 56387, 10, -4 }, { -38617, 10, -4 }, { -52679, 10, -4 }, { -54434, 10, -4 }, { -6829, 10, -3 }, { -288, 10, -4 }, { 19375, 10, -4 }, { -2923, 10, -4 }, { -4326, 10, -4 }, { -3637, 10, -4 }, { -4895, 10, -4 }, { -24709, 10, -4 }, { 17091, 10, -4 }, { 20105, 10, -4 }, { 20085, 10, -4 }, { -7189, 10, -4 }, { 7128, 10, -4 }, { -841, 10, -3 }, { 42136, 10, -4 }, { 42639, 10, -4 }, { -39618, 10, -4 }, { -26091, 10, -4 }, { -26791, 10, -4 }, { 39247, 10, -4 }, { 42967, 10, -4 }, { 54714, 10, -4 }, { 39874, 10, -4 }, { 24607, 10, -4 }, { 55382, 10, -4 }, { -23743, 10, -4 }, { -26601, 10, -4 }, { 54535, 10, -4 }, { -3119, 10, -3 }, { -3688, 10, -3 }, { -48502, 10, -4 }, { -60106, 10, -4 }, { -5459, 10, -3 }, { -52841, 10, -4 }, { -46917, 10, -4 }, { -76053, 10, -4 }, { -70061, 10, -4 }, { -69333, 10, -4 } }, y { { -11783, 10, -4 }, { -3236, 10, -4 }, { 19393, 10, -4 }, { 25241, 10, -4 }, { 1831, 10, -3 }, { -134, 10, -4 }, { -30732, 10, -4 }, { 13103, 10, -4 }, { 673, 10, -3 }, { 8453, 10, -4 }, { 1645, 10, -4 }, { 10243, 10, -4 }, { 12284, 10, -4 }, { 6002, 10, -4 }, { 11496, 10, -4 }, { 6405, 10, -4 }, { 2131, 10, -4 }, { 2426, 10, -4 }, { 28434, 10, -4 }, { 283, 10, -3 }, { -3699, 10, -4 }, { 18121, 10, -4 }, { 23129, 10, -4 }, { 16368, 10, -4 }, { -5835, 10, -4 }, { -14245, 10, -4 }, { 16781, 10, -4 }, { -16352, 10, -4 }, { -7085, 10, -4 }, { -21203, 10, -4 }, { -21445, 10, -4 }, { -26456, 10, -4 }, { -41094, 10, -4 }, { -46227, 10, -4 }, { -4124, 10, -4 }, { 19111, 10, -4 }, { 22563, 10, -4 }, { 6315, 10, -4 }, { -4533, 10, -4 }, { 10598, 10, -4 }, { 2313, 10, -4 }, { -435, 10, -4 }, { 7909, 10, -4 }, { -7963, 10, -4 }, { 32354, 10, -4 }, { 31264, 10, -4 }, { 34013, 10, -4 }, { 132, 10, -2 }, { -2145, 10, -4 }, { 21526, 10, -4 }, { 32789, 10, -4 }, { 23932, 10, -4 }, { 23633, 10, -4 }, { 20193, 10, -4 }, { 16508, 10, -4 }, { -2577, 10, -4 }, { 18413, 10, -4 }, { -18171, 10, -4 }, { 2453, 10, -3 }, { 6943, 10, -4 }, { -21482, 10, -4 }, { -27604, 10, -4 }, { -22088, 10, -4 }, { 1088, 10, -3 }, { -20262, 10, -4 }, { -2533, 10, -3 }, { -4221, 10, -3 }, { -47272, 10, -4 }, { -40453, 10, -4 }, { -45562, 10, -4 }, { -56708, 10, -4 } }, z { { 2016, 10, -4 }, { 1112, 10, -4 }, { 19903, 10, -4 }, { -343, 10, -4 }, { 26014, 10, -4 }, { -787, 10, -3 }, { 1752, 10, -4 }, { 1661, 10, -4 }, { -10365, 10, -4 }, { -9847, 10, -4 }, { 3166, 10, -4 }, { -2328, 10, -4 }, { -22349, 10, -4 }, { 14395, 10, -4 }, { -17893, 10, -4 }, { 15912, 10, -4 }, { 3915, 10, -4 }, { -22441, 10, -4 }, { 2785, 10, -4 }, { -21855, 10, -4 }, { -9199, 10, -4 }, { 538, 10, -3 }, { -23665, 10, -4 }, { 5545, 10, -4 }, { 15909, 10, -4 }, { -9827, 10, -4 }, { 20451, 10, -4 }, { 15349, 10, -4 }, { -2283, 10, -4 }, { 2383, 10, -4 }, { 1983, 10, -4 }, { -1273, 10, -4 }, { 2741, 10, -4 }, { -834, 10, -4 }, { -10288, 10, -4 }, { -9737, 10, -4 }, { -24591, 10, -4 }, { -31381, 10, -4 }, { 14352, 10, -4 }, { 23337, 10, -4 }, { -22484, 10, -4 }, { 24175, 10, -4 }, { -31347, 10, -4 }, { -23741, 10, -4 }, { 12269, 10, -4 }, { 2264, 10, -4 }, { -5169, 10, -4 }, { -22302, 10, -4 }, { -30765, 10, -4 }, { -22897, 10, -4 }, { -19328, 10, -4 }, { -34419, 10, -4 }, { -1143, 10, -4 }, { 15753, 10, -4 }, { 3333, 10, -4 }, { 25777, 10, -4 }, { 27699, 10, -4 }, { -19299, 10, -4 }, { 24647, 10, -4 }, { 23535, 10, -4 }, { 24337, 10, -4 }, { -3212, 10, -4 }, { 12783, 10, -4 }, { 22888, 10, -4 }, { 391, 10, -3 }, { -12019, 10, -4 }, { 13529, 10, -4 }, { -2307, 10, -4 }, { 4288, 10, -4 }, { -11616, 10, -4 }, { 2138, 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 "0000409500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1131531, 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 { 61007, 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 { "10622 236 18187355571451564775", "11115154 58 17023732551164065919", "11497681 19 18335983181370499646", "11578080 2 18041540525292901837", "11607047 403 17833262400222816336", "117089 54 18342183249967405254", "11763715 3 18188791524883833133", "11796584 16 18265893558532651670", "12633046 712 18342166748306628908", "12633257 1 18200880556589049632", "131258 38 17403449071609931127", "13224815 77 18335416833913291676", "13583140 156 17917139486344825756", "13782708 43 18343014536634211487", "14347332 77 18260543442057303895", "14739800 52 10519690156457109678", "14856354 85 18271249292308433404", "15788980 27 18115591435585824008", "17349148 13 17822302219398608208", "17492 89 18410291419775455654", "20775438 99 17389381837801494186", "21033648 29 15913051963059269465", "23559900 14 18410281515111853364", "3388396 114 16951144991519282604", "392239 28 14691988243023158890", "460360 51 15626232277690415152", "484985 159 18412265009178121427", "5104073 3 17988924457602484240", "563151 248 18267888132987089027", "6009941 240 17987513706711183608", "70251023 43 17896886645844806965", "7970288 3 18191023602635215575", "9981440 41 16199311963319747785" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65721, 10, -2 }, { 1414, 10, -2 }, { 395, 10, -2 }, { 218, 10, -2 }, { 196, 10, -2 }, { 412, 10, -2 }, { -13, 10, -2 }, { 1756, 10, -2 }, { 94, 10, -2 }, { 696, 10, -2 }, { 24, 10, -2 }, { -33, 10, -2 }, { -144, 10, -2 }, { -62, 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 { 1409078, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 363, 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 "2010.05.05" }, value ivec { 1, 5, 3, 2, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "26", "1 -0.34", "11 0.34", "12 0.34", "16 0.28", "17 0.28", "2 -0.43", "20 0.14", "21 -0.28", "22 0.45", "25 -0.29", "26 -0.14", "27 0.34", "28 -0.14", "29 0.66", "3 -0.68", "30 0.54", "31 0.06", "4 -0.57", "5 -0.68", "56 0.15", "57 0.4", "58 0.15", "6 -0.57", "61 0.15", "64 0.4", "7 -0.57" } }, { 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 { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 3 acceptor", "1 3 donor", "1 34 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 8 9 12 13 15 rings", "6 10 11 17 18 20 21 rings", "6 17 21 25 26 28 30 rings", "6 8 9 10 11 14 16 rings" } } }, count { heavy-atom 34, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } }