PC-Compounds ::= { { id { id cid 252294 }, 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 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29 }, aid2 { 10, 21, 21, 29, 23, 5, 6, 12, 30, 9, 10, 17, 7, 13, 31, 8, 11, 32, 14, 18, 19, 11, 33, 34, 15, 35, 36, 37, 15, 38, 39, 16, 40, 41, 16, 20, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 22, 53, 23, 54, 55, 24, 25, 23, 56, 26, 57, 58, 27, 59, 60, 28, 61, 62, 28, 63, 64, 65, 66, 67, 68, 69 }, order { 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, 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, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 12, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 9, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 14, bottom 18, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 15, bottom 5, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 16, bottom 20, below 42, 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 }, conformers { { x { { -33007, 10, -4 }, { -46857, 10, -4 }, { 75834, 10, -4 }, { 195, 10, -4 }, { -8465, 10, -4 }, { 14787, 10, -4 }, { 20867, 10, -4 }, { 36072, 10, -4 }, { -2887, 10, -4 }, { -22115, 10, -4 }, { 11979, 10, -4 }, { -7954, 10, -4 }, { 22897, 10, -4 }, { 43422, 10, -4 }, { -22571, 10, -4 }, { 37728, 10, -4 }, { -9209, 10, -4 }, { 37829, 10, -4 }, { 42596, 10, -4 }, { 5859, 10, -3 }, { -45533, 10, -4 }, { 55179, 10, -4 }, { 64092, 10, -4 }, { -56759, 10, -4 }, { -46292, 10, -4 }, { -5697, 10, -3 }, { -46462, 10, -4 }, { -57665, 10, -4 }, { -59321, 10, -4 }, { 337, 10, -4 }, { 15054, 10, -4 }, { 20482, 10, -4 }, { -3855, 10, -4 }, { -8658, 10, -4 }, { -21691, 10, -4 }, { 12825, 10, -4 }, { 1545, 10, -3 }, { -5629, 10, -4 }, { -6048, 10, -4 }, { 19021, 10, -4 }, { 2176, 10, -3 }, { 41715, 10, -4 }, { -27648, 10, -4 }, { -27043, 10, -4 }, { 4306, 10, -3 }, { 39213, 10, -4 }, { 585, 10, -4 }, { -13574, 10, -4 }, { -15436, 10, -4 }, { 48387, 10, -4 }, { 33516, 10, -4 }, { 3314, 10, -3 }, { 3686, 10, -3 }, { 6149, 10, -3 }, { 63299, 10, -4 }, { 59299, 10, -4 }, { -66799, 10, -4 }, { -55239, 10, -4 }, { -38518, 10, -4 }, { -55488, 10, -4 }, { -65543, 10, -4 }, { -47973, 10, -4 }, { -36807, 10, -4 }, { -4776, 10, -3 }, { -57088, 10, -4 }, { -67365, 10, -4 }, { -64, 10, -1 }, { -66684, 10, -4 }, { -57245, 10, -4 } }, y { { 1908, 10, -4 }, { -15862, 10, -4 }, { 8425, 10, -4 }, { -10655, 10, -4 }, { -298, 10, -4 }, { -1062, 10, -3 }, { 3585, 10, -4 }, { 4219, 10, -4 }, { 13645, 10, -4 }, { -3358, 10, -4 }, { 14778, 10, -4 }, { -23521, 10, -4 }, { -21628, 10, -4 }, { -7118, 10, -4 }, { -18749, 10, -4 }, { -21018, 10, -4 }, { -2289, 10, -4 }, { 2922, 10, -4 }, { 17409, 10, -4 }, { -6732, 10, -4 }, { -1668, 10, -4 }, { 18702, 10, -4 }, { 6898, 10, -4 }, { 4406, 10, -4 }, { 3453, 10, -4 }, { 19668, 10, -4 }, { 18709, 10, -4 }, { 24593, 10, -4 }, { -19802, 10, -4 }, { -8049, 10, -4 }, { -12755, 10, -4 }, { 5213, 10, -4 }, { 15822, 10, -4 }, { 21362, 10, -4 }, { 865, 10, -4 }, { 14774, 10, -4 }, { 2461, 10, -3 }, { -30511, 10, -4 }, { -28693, 10, -4 }, { -31502, 10, -4 }, { -20741, 10, -4 }, { -5293, 10, -4 }, { -23379, 10, -4 }, { -22271, 10, -4 }, { -28561, 10, -4 }, { -23713, 10, -4 }, { -1752, 10, -4 }, { -11937, 10, -4 }, { 5481, 10, -4 }, { 3021, 10, -4 }, { -6302, 10, -4 }, { 11272, 10, -4 }, { 26553, 10, -4 }, { -9133, 10, -4 }, { -14076, 10, -4 }, { 28414, 10, -4 }, { 903, 10, -4 }, { 1482, 10, -4 }, { -578, 10, -4 }, { 205, 10, -4 }, { 23517, 10, -4 }, { 23712, 10, -4 }, { 22701, 10, -4 }, { 21878, 10, -4 }, { 35534, 10, -4 }, { 21832, 10, -4 }, { -2677, 10, -3 }, { -12138, 10, -4 }, { -25449, 10, -4 } }, z { { -5911, 10, -4 }, { 157, 10, -4 }, { 9009, 10, -4 }, { 2382, 10, -4 }, { -5042, 10, -4 }, { -2305, 10, -4 }, { 327, 10, -4 }, { -3764, 10, -4 }, { -1951, 10, -4 }, { 1418, 10, -4 }, { -5812, 10, -4 }, { 1313, 10, -4 }, { 4668, 10, -4 }, { 4082, 10, -4 }, { 2069, 10, -4 }, { 1142, 10, -4 }, { -20396, 10, -4 }, { -19082, 10, -4 }, { 187, 10, -4 }, { 21, 10, -2 }, { -88, 10, -4 }, { 46, 10, -2 }, { 5681, 10, -4 }, { -8598, 10, -4 }, { 14351, 10, -4 }, { -7873, 10, -4 }, { 15087, 10, -4 }, { 6555, 10, -4 }, { 5696, 10, -4 }, { 131, 10, -2 }, { -13044, 10, -4 }, { 1122, 10, -3 }, { 8765, 10, -4 }, { -7187, 10, -4 }, { 11503, 10, -4 }, { -1672, 10, -3 }, { -2472, 10, -4 }, { 9413, 10, -4 }, { -816, 10, -3 }, { 19, 10, -2 }, { 15549, 10, -4 }, { 14824, 10, -4 }, { -6462, 10, -4 }, { 1143, 10, -3 }, { 7057, 10, -4 }, { -9375, 10, -4 }, { -25221, 10, -4 }, { -23162, 10, -4 }, { -24984, 10, -4 }, { -22014, 10, -4 }, { -23054, 10, -4 }, { -24403, 10, -4 }, { -987, 10, -4 }, { -8175, 10, -4 }, { 8744, 10, -4 }, { 7087, 10, -4 }, { -6106, 10, -4 }, { -19075, 10, -4 }, { 20897, 10, -4 }, { 19344, 10, -4 }, { -13512, 10, -4 }, { -12671, 10, -4 }, { 11751, 10, -4 }, { 25499, 10, -4 }, { 6748, 10, -4 }, { 10873, 10, -4 }, { -1331, 10, -4 }, { 8157, 10, -4 }, { 14847, 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 "0003D98600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version 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"OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5792, 10, -1 }, { 1736, 10, -2 }, { 249, 10, -2 }, { 121, 10, -2 }, { 306, 10, -2 }, { 26, 10, -2 }, { 33, 10, -2 }, { -645, 10, -2 }, { -393, 10, -2 }, { -142, 10, -2 }, { -47, 10, -2 }, { -43, 10, -2 }, { -28, 10, -2 }, { -5, 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 { 1236599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3171, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.56", "10 0.28", "19 -0.29", "2 -0.56", "20 0.06", "21 0.56", "22 -0.14", "23 0.49", "29 0.28", "3 -0.57", "53 0.15", "56 0.15", "8 0.14" } }, { 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 { 58, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "5 4 5 10 12 15 rings", "6 21 24 25 26 27 28 rings", "6 4 5 6 7 9 11 rings", "6 6 7 8 13 14 16 rings", "6 8 14 19 20 22 23 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }