PC-Compounds ::= { { id { id cid 451705 }, 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 }, element { o, o, o, n, n, n, n, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35 }, aid2 { 8, 10, 9, 31, 26, 8, 13, 17, 10, 14, 19, 11, 30, 44, 24, 26, 50, 9, 18, 11, 36, 12, 37, 12, 38, 39, 40, 14, 15, 16, 20, 21, 22, 23, 20, 25, 41, 42, 43, 23, 28, 27, 22, 24, 26, 29, 45, 46, 32, 47, 33, 48, 34, 49, 35, 51, 52, 53, 54, 55, 56, 57, 33, 58, 59, 35, 60, 61 }, 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, double, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 4, bottom 9, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 8, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 5, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 12, bottom 9, below 38, parity counterclockwise, 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 }, conformers { { x { { 997, 10, -3 }, { 38298, 10, -4 }, { -4498, 10, -3 }, { 15993, 10, -4 }, { -937, 10, -3 }, { 12989, 10, -4 }, { -27808, 10, -4 }, { 20744, 10, -4 }, { 27298, 10, -4 }, { 413, 10, -4 }, { 17563, 10, -4 }, { 5949, 10, -4 }, { 3304, 10, -4 }, { -8771, 10, -4 }, { 1409, 10, -4 }, { -20917, 10, -4 }, { 2384, 10, -3 }, { 30502, 10, -4 }, { -22987, 10, -4 }, { 15482, 10, -4 }, { -1036, 10, -3 }, { -21995, 10, -4 }, { -30068, 10, -4 }, { -13388, 10, -4 }, { 37869, 10, -4 }, { -33256, 10, -4 }, { 21594, 10, -4 }, { -29746, 10, -4 }, { -44094, 10, -4 }, { 4352, 10, -4 }, { 45444, 10, -4 }, { 43486, 10, -4 }, { 35454, 10, -4 }, { -43552, 10, -4 }, { -50662, 10, -4 }, { 3126, 10, -3 }, { -4936, 10, -4 }, { 22604, 10, -4 }, { 10083, 10, -4 }, { -2049, 10, -4 }, { 40563, 10, -4 }, { 31567, 10, -4 }, { 26655, 10, -4 }, { 2107, 10, -3 }, { -9057, 10, -4 }, { -10628, 10, -4 }, { 44673, 10, -4 }, { 15458, 10, -4 }, { -24355, 10, -4 }, { -33389, 10, -4 }, { -50069, 10, -4 }, { 3134, 10, -4 }, { 8554, 10, -4 }, { -5733, 10, -4 }, { 5522, 10, -3 }, { 47164, 10, -4 }, { 40494, 10, -4 }, { 54299, 10, -4 }, { 39917, 10, -4 }, { -48748, 10, -4 }, { -61416, 10, -4 } }, y { { -18989, 10, -4 }, { -15668, 10, -4 }, { 25155, 10, -4 }, { 588, 10, -4 }, { -15425, 10, -4 }, { -18263, 10, -4 }, { 41004, 10, -4 }, { -12263, 10, -4 }, { -21668, 10, -4 }, { -25201, 10, -4 }, { -27702, 10, -4 }, { -33946, 10, -4 }, { 5666, 10, -4 }, { -1907, 10, -4 }, { 19726, 10, -4 }, { 5643, 10, -4 }, { 12023, 10, -4 }, { -10228, 10, -4 }, { -17988, 10, -4 }, { 23364, 10, -4 }, { 26876, 10, -4 }, { 19369, 10, -4 }, { -5831, 10, -4 }, { 41214, 10, -4 }, { 13691, 10, -4 }, { 28314, 10, -4 }, { 35937, 10, -4 }, { -30368, 10, -4 }, { -6773, 10, -4 }, { -24883, 10, -4 }, { -25132, 10, -4 }, { 26242, 10, -4 }, { 37285, 10, -4 }, { -30758, 10, -4 }, { -19104, 10, -4 }, { -30168, 10, -4 }, { -31954, 10, -4 }, { -3593, 10, -3 }, { -42915, 10, -4 }, { -37814, 10, -4 }, { -7282, 10, -4 }, { -19527, 10, -4 }, { -2743, 10, -4 }, { -14337, 10, -4 }, { 44612, 10, -4 }, { 47777, 10, -4 }, { 5403, 10, -4 }, { 44725, 10, -4 }, { -39635, 10, -4 }, { 49261, 10, -4 }, { 2076, 10, -4 }, { -18302, 10, -4 }, { -34296, 10, -4 }, { -26553, 10, -4 }, { -20773, 10, -4 }, { -34501, 10, -4 }, { -2698, 10, -3 }, { 27293, 10, -4 }, { 46995, 10, -4 }, { -40295, 10, -4 }, { -19518, 10, -4 } }, z { { -17683, 10, -4 }, { 6046, 10, -4 }, { 3837, 10, -4 }, { -5961, 10, -4 }, { -5429, 10, -4 }, { 19709, 10, -4 }, { 501, 10, -3 }, { -11127, 10, -4 }, { -64, 10, -3 }, { -9398, 10, -4 }, { 9537, 10, -4 }, { 1895, 10, -4 }, { -3971, 10, -4 }, { -3822, 10, -4 }, { -1134, 10, -4 }, { -1228, 10, -4 }, { -3272, 10, -4 }, { -22983, 10, -4 }, { -3697, 10, -4 }, { -902, 10, -4 }, { 915, 10, -4 }, { 76, 10, -3 }, { -1361, 10, -4 }, { 3747, 10, -4 }, { -2799, 10, -4 }, { 3335, 10, -4 }, { 1557, 10, -4 }, { -4108, 10, -4 }, { 531, 10, -4 }, { 29355, 10, -4 }, { 13885, 10, -4 }, { -292, 10, -4 }, { 1808, 10, -4 }, { -2204, 10, -4 }, { 83, 10, -4 }, { -6425, 10, -4 }, { -1619, 10, -3 }, { 14771, 10, -4 }, { -2971, 10, -4 }, { 8272, 10, -4 }, { -19985, 10, -4 }, { -28723, 10, -4 }, { -30018, 10, -4 }, { 24524, 10, -4 }, { 13187, 10, -4 }, { -454, 10, -3 }, { -4287, 10, -4 }, { 3381, 10, -4 }, { -5859, 10, -4 }, { 6936, 10, -4 }, { 2404, 10, -4 }, { 3803, 10, -3 }, { 33049, 10, -4 }, { 25473, 10, -4 }, { 16167, 10, -4 }, { 8489, 10, -4 }, { 23455, 10, -4 }, { 3, 10, -4 }, { 3741, 10, -4 }, { -2514, 10, -4 }, { 1567, 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 "0006E47900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1505106, 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 { 82323, 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 { "10006869 2 18341887545689183111", "10906281 52 17833288775379649701", "10967382 1 17981046636935586453", "1100329 8 18266458698375970952", "11007060 377 18194418886547666460", "11578080 2 17532347851605495471", "11607047 403 13532875766197415503", "12107698 1 18410570686801736354", "12553582 1 17836087762743335252", "12788726 201 18121217847033660072", "13140716 1 18411981325760032437", "13583140 156 17387985162198160529", "14400156 260 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"openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 818, 10, -2 }, { 601, 10, -2 }, { 139, 10, -2 }, { 308, 10, -2 }, { 353, 10, -2 }, { -47, 10, -2 }, { -2, 10, -1 }, { -8, 10, -2 }, { -19, 10, -2 }, { -151, 10, -2 }, { -96, 10, -2 }, { -152, 10, -2 }, { -104, 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 { 1573207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 348, 10, 0 } } } } }, 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 { "41", "1 -0.56", "10 0.54", "11 0.27", "13 -0.05", "14 -0.05", "15 -0.01", "16 -0.01", "17 -0.15", "19 -0.15", "2 -0.56", "21 -0.14", "22 0.09", "24 0.44", "25 -0.15", "26 0.54", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.27", "31 0.28", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.04", "44 0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.04", "50 0.37", "51 0.15", "58 0.15", "59 0.15", "6 -0.9", "60 0.15", "61 0.15", "7 -0.73", "8 0.54", "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 { 32, 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 cation", "1 6 donor", "1 7 donor", "5 4 13 15 17 20 rings", "5 5 14 16 19 23 rings", "5 7 21 22 24 26 rings", "6 1 8 9 10 11 12 rings", "6 13 14 15 16 21 22 rings", "6 17 20 25 27 32 33 rings", "6 19 23 28 29 34 35 rings", "7 1 4 5 8 10 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }