PC-Compounds ::= { { id { id cid 10100 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 4, 13, 13, 7, 14, 15, 5, 6, 8, 7, 9, 26, 10, 27, 28, 29, 30, 11, 12, 31, 32, 33, 16, 17, 18, 34, 19, 35, 20, 36, 37, 38, 39, 40, 41, 22, 42, 23, 43, 21, 44, 21, 45, 25, 46, 47, 48, 24, 49, 24, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 8, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 9, below 26, 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 }, conformers { { x { { 187, 10, -4 }, { 4712, 10, -4 }, { 7184, 10, -4 }, { 2922, 10, -4 }, { 829, 10, -4 }, { -7076, 10, -4 }, { 10082, 10, -4 }, { 17387, 10, -4 }, { 2943, 10, -4 }, { -21774, 10, -4 }, { 26884, 10, -4 }, { 20136, 10, -4 }, { 1493, 10, -4 }, { 15683, 10, -4 }, { -6937, 10, -4 }, { -28623, 10, -4 }, { -27951, 10, -4 }, { 40004, 10, -4 }, { 33255, 10, -4 }, { -17, 10, -2 }, { 43189, 10, -4 }, { -4214, 10, -3 }, { -41467, 10, -4 }, { -48561, 10, -4 }, { -663, 10, -4 }, { -9531, 10, -4 }, { -5718, 10, -4 }, { -5661, 10, -4 }, { 9185, 10, -4 }, { 20512, 10, -4 }, { 13601, 10, -4 }, { -1008, 10, -4 }, { -1881, 10, -4 }, { 24727, 10, -4 }, { 12994, 10, -4 }, { 13872, 10, -4 }, { 13985, 10, -4 }, { 26273, 10, -4 }, { -10302, 10, -4 }, { -13432, 10, -4 }, { -8707, 10, -4 }, { -23863, 10, -4 }, { -2278, 10, -3 }, { 47745, 10, -4 }, { 35761, 10, -4 }, { -11884, 10, -4 }, { 5328, 10, -4 }, { 53408, 10, -4 }, { -47677, 10, -4 }, { -46487, 10, -4 }, { -59091, 10, -4 }, { -7615, 10, -4 }, { -3032, 10, -4 }, { 9448, 10, -4 } }, y { { 5523, 10, -4 }, { 26897, 10, -4 }, { -35935, 10, -4 }, { 398, 10, -4 }, { -15282, 10, -4 }, { 7172, 10, -4 }, { -21776, 10, -4 }, { 3765, 10, -4 }, { -22151, 10, -4 }, { 4667, 10, -4 }, { 4429, 10, -4 }, { 5945, 10, -4 }, { 19032, 10, -4 }, { -41329, 10, -4 }, { -37824, 10, -4 }, { 13365, 10, -4 }, { -6252, 10, -4 }, { 7478, 10, -4 }, { 8996, 10, -4 }, { 22773, 10, -4 }, { 9762, 10, -4 }, { 11061, 10, -4 }, { -8555, 10, -4 }, { 102, 10, -4 }, { 3774, 10, -3 }, { -16715, 10, -4 }, { 17965, 10, -4 }, { 3528, 10, -4 }, { -16336, 10, -4 }, { -21074, 10, -4 }, { -22917, 10, -4 }, { -32364, 10, -4 }, { -17098, 10, -4 }, { 2647, 10, -4 }, { 5205, 10, -4 }, { -36454, 10, -4 }, { -52087, 10, -4 }, { -40115, 10, -4 }, { -31159, 10, -4 }, { -36606, 10, -4 }, { -48126, 10, -4 }, { 22059, 10, -4 }, { -12989, 10, -4 }, { 8057, 10, -4 }, { 10704, 10, -4 }, { 19447, 10, -4 }, { 17566, 10, -4 }, { 12116, 10, -4 }, { 1783, 10, -3 }, { -17052, 10, -4 }, { -1679, 10, -4 }, { 43221, 10, -4 }, { 40135, 10, -4 }, { 41364, 10, -4 } }, z { { -10571, 10, -4 }, { -3152, 10, -4 }, { -10925, 10, -4 }, { 2559, 10, -4 }, { 1914, 10, -4 }, { 12474, 10, -4 }, { -875, 10, -3 }, { 6554, 10, -4 }, { 15553, 10, -4 }, { 9689, 10, -4 }, { -3329, 10, -4 }, { 1982, 10, -3 }, { -11952, 10, -4 }, { -21539, 10, -4 }, { -14238, 10, -4 }, { 141, 10, -3 }, { 15498, 10, -4 }, { 298, 10, -4 }, { 23446, 10, -4 }, { -26236, 10, -4 }, { 13685, 10, -4 }, { -1153, 10, -4 }, { 12933, 10, -4 }, { 4607, 10, -4 }, { -28595, 10, -4 }, { -1259, 10, -4 }, { 13664, 10, -4 }, { 22702, 10, -4 }, { -18239, 10, -4 }, { -5485, 10, -4 }, { 17979, 10, -4 }, { 15359, 10, -4 }, { 23906, 10, -4 }, { -13809, 10, -4 }, { 27897, 10, -4 }, { -31188, 10, -4 }, { -2274, 10, -3 }, { -18993, 10, -4 }, { -22265, 10, -4 }, { -5518, 10, -4 }, { -17572, 10, -4 }, { -2986, 10, -4 }, { 22211, 10, -4 }, { -7299, 10, -4 }, { 33876, 10, -4 }, { -28506, 10, -4 }, { -32827, 10, -4 }, { 16509, 10, -4 }, { -7593, 10, -4 }, { 17467, 10, -4 }, { 2631, 10, -4 }, { -22148, 10, -4 }, { -39005, 10, -4 }, { -26458, 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 "0000277400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 852234, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10756046 70 17972039407515763172", "10906281 52 17968387753834319541", "11578080 2 17979367356220760140", "12422481 6 18267005203290415802", "12788726 201 17548969413849142874", "13134695 92 17240478169396899701", "13533116 47 17916311529205186163", "14022347 108 17244169049806513513", "14178342 30 18335433322493169097", "14787075 74 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17832958896516931370", "9925002 15 17762894763993409021", "9999458 23 17917715720516081720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49777, 10, -2 }, { 658, 10, -2 }, { 431, 10, -2 }, { 254, 10, -2 }, { 375, 10, -2 }, { 362, 10, -2 }, { -104, 10, -2 }, { -188, 10, -2 }, { 411, 10, -2 }, { -107, 10, -2 }, { -505, 10, -2 }, { -103, 10, -2 }, { -74, 10, -2 }, { 141, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1039616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2806, 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 "2010.05.05" }, value ivec { 1, 3, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.43", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.66", "14 0.27", "15 0.27", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.06", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.81", "34 0.15", "35 0.15", "4 0.42", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "6 0.14", "7 0.27", "8 -0.14" } }, { 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 { 9, 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 { "6", "1 2 acceptor", "1 25 hydrophobe", "1 3 cation", "1 9 hydrophobe", "6 10 16 17 22 23 24 rings", "6 8 11 12 18 19 21 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }