PC-Compounds ::= { { id { id cid 147299 }, 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 }, element { o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 37, 38, 38, 40, 41, 41 }, aid2 { 16, 23, 18, 21, 14, 51, 20, 56, 24, 59, 27, 60, 26, 61, 33, 64, 37, 65, 39, 66, 40, 67, 42, 68, 14, 15, 17, 43, 16, 44, 18, 24, 25, 45, 23, 26, 19, 22, 27, 21, 22, 46, 29, 47, 48, 49, 30, 28, 32, 34, 31, 28, 50, 35, 36, 33, 52, 33, 53, 37, 54, 38, 55, 40, 57, 41, 58, 39, 39, 62, 42, 42, 63 }, order { 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, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 14, top 17, bottom 15, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 16, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 25, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 21, bottom 22, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 20, bottom 29, below 47, 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 }, conformers { { x { { -13343, 10, -4 }, { 11167, 10, -4 }, { -2743, 10, -4 }, { 27339, 10, -4 }, { 33602, 10, -4 }, { 52316, 10, -4 }, { 34442, 10, -4 }, { 9138, 10, -4 }, { -46809, 10, -4 }, { -64325, 10, -4 }, { -13638, 10, -4 }, { -31501, 10, -4 }, { 11521, 10, -4 }, { -2102, 10, -4 }, { 22403, 10, -4 }, { -13593, 10, -4 }, { 10791, 10, -4 }, { 21824, 10, -4 }, { 31937, 10, -4 }, { 21605, 10, -4 }, { 8759, 10, -4 }, { 31632, 10, -4 }, { -1402, 10, -4 }, { 32918, 10, -4 }, { -2718, 10, -3 }, { 22358, 10, -4 }, { 42404, 10, -4 }, { 42892, 10, -4 }, { -2008, 10, -4 }, { -1925, 10, -4 }, { 21806, 10, -4 }, { -30835, 10, -4 }, { 9678, 10, -4 }, { -35937, 10, -4 }, { -2927, 10, -4 }, { -10961, 10, -4 }, { -43315, 10, -4 }, { -48415, 10, -4 }, { -52106, 10, -4 }, { -12823, 10, -4 }, { -20855, 10, -4 }, { -21787, 10, -4 }, { 13517, 10, -4 }, { -3364, 10, -4 }, { -12709, 10, -4 }, { 19648, 10, -4 }, { 4739, 10, -4 }, { 28756, 10, -4 }, { 41603, 10, -4 }, { 51038, 10, -4 }, { -10555, 10, -4 }, { -11423, 10, -4 }, { 30886, 10, -4 }, { -24141, 10, -4 }, { -33203, 10, -4 }, { 2184, 10, -3 }, { 4168, 10, -4 }, { -10323, 10, -4 }, { 24835, 10, -4 }, { 58639, 10, -4 }, { 32971, 10, -4 }, { -55167, 10, -4 }, { -27773, 10, -4 }, { 18079, 10, -4 }, { -55749, 10, -4 }, { -6903, 10, -3 }, { -6516, 10, -4 }, { -36756, 10, -4 } }, y { { 6247, 10, -4 }, { -4478, 10, -4 }, { 33508, 10, -4 }, { -28201, 10, -4 }, { 36138, 10, -4 }, { 7255, 10, -4 }, { 11128, 10, -4 }, { -18953, 10, -4 }, { 4533, 10, -4 }, { 24441, 10, -4 }, { -38755, 10, -4 }, { -50047, 10, -4 }, { 18841, 10, -4 }, { 20474, 10, -4 }, { 15578, 10, -4 }, { 19072, 10, -4 }, { 891, 10, -3 }, { 375, 10, -3 }, { 656, 10, -4 }, { -22021, 10, -4 }, { -14571, 10, -4 }, { -12127, 10, -4 }, { 3215, 10, -4 }, { 24525, 10, -4 }, { 20485, 10, -4 }, { 5435, 10, -4 }, { 9774, 10, -4 }, { 21646, 10, -4 }, { -24065, 10, -4 }, { -626, 10, -3 }, { -3882, 10, -4 }, { 11786, 10, -4 }, { -9798, 10, -4 }, { 30476, 10, -4 }, { -27116, 10, -4 }, { -29725, 10, -4 }, { 13088, 10, -4 }, { 31777, 10, -4 }, { 23083, 10, -4 }, { -35849, 10, -4 }, { -38456, 10, -4 }, { -41517, 10, -4 }, { 28417, 10, -4 }, { 13336, 10, -4 }, { 26845, 10, -4 }, { -29948, 10, -4 }, { -9366, 10, -4 }, { -9681, 10, -4 }, { -16686, 10, -4 }, { 28696, 10, -4 }, { 33842, 10, -4 }, { -10782, 10, -4 }, { -6475, 10, -4 }, { 3869, 10, -4 }, { 37325, 10, -4 }, { -35881, 10, -4 }, { -22939, 10, -4 }, { -2743, 10, -3 }, { 40328, 10, -4 }, { 14644, 10, -4 }, { 20426, 10, -4 }, { 39607, 10, -4 }, { -42802, 10, -4 }, { -20187, 10, -4 }, { 6875, 10, -4 }, { 31864, 10, -4 }, { -34106, 10, -4 }, { -52968, 10, -4 } }, z { { 16406, 10, -4 }, { -7964, 10, -4 }, { -59, 10, -2 }, { -10235, 10, -4 }, { 2036, 10, -4 }, { -3069, 10, -3 }, { 2288, 10, -3 }, { 49534, 10, -4 }, { -22974, 10, -4 }, { -1466, 10, -3 }, { 18383, 10, -4 }, { 337, 10, -4 }, { 7056, 10, -4 }, { -79, 10, -4 }, { -3132, 10, -4 }, { 10001, 10, -4 }, { 18507, 10, -4 }, { -10549, 10, -4 }, { -19732, 10, -4 }, { -21764, 10, -4 }, { -17902, 10, -4 }, { -27668, 10, -4 }, { 22368, 10, -4 }, { -5059, 10, -4 }, { 3374, 10, -4 }, { 25696, 10, -4 }, { -21663, 10, -4 }, { -14349, 10, -4 }, { -12987, 10, -4 }, { 32636, 10, -4 }, { 36076, 10, -4 }, { -6874, 10, -4 }, { 39483, 10, -4 }, { 7563, 10, -4 }, { 583, 10, -4 }, { -22053, 10, -4 }, { -12968, 10, -4 }, { 147, 10, -3 }, { -8794, 10, -4 }, { 5101, 10, -4 }, { -17536, 10, -4 }, { -3959, 10, -4 }, { 12005, 10, -4 }, { -8243, 10, -4 }, { 17735, 10, -4 }, { -29082, 10, -4 }, { -2672, 10, -3 }, { -37964, 10, -4 }, { -2777, 10, -3 }, { -15825, 10, -4 }, { -11673, 10, -4 }, { 35393, 10, -4 }, { 41465, 10, -4 }, { -10136, 10, -4 }, { 15542, 10, -4 }, { -7949, 10, -4 }, { 7663, 10, -4 }, { -32655, 10, -4 }, { 1976, 10, -4 }, { -3064, 10, -3 }, { 20484, 10, -4 }, { 4818, 10, -4 }, { -24701, 10, -4 }, { 53161, 10, -4 }, { -26019, 10, -4 }, { -10492, 10, -4 }, { 23096, 10, -4 }, { -7308, 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 "00023F6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1363973, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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}, { 147, 10, -2 }, { 77, 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 { 1788038, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4123, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 47, 21, 32, 38, 36, 24, 40, 4, 30, 18, 5, 27, 44, 31, 20, 37, 29, 3, 25, 6, 33, 19, 35, 45, 34, 41, 11, 7, 39, 28, 22, 2, 46, 26, 8, 12, 15, 42, 23, 17, 43, 9, 16, 13, 10, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "61", "1 -0.36", "10 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source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "6 1 13 14 16 17 23 rings", "6 15 18 19 24 27 28 rings", "6 17 23 26 30 31 33 rings", "6 2 18 19 20 21 22 rings", "6 25 32 34 37 38 39 rings", "6 29 35 36 40 41 42 rings" } } }, count { heavy-atom 42, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 986 } } }