PC-Compounds ::= { { id { id cid 19821730 }, 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 }, element { n, n, n, n, n, n, n, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 34 }, aid2 { 15, 19, 43, 17, 19, 17, 28, 8, 31, 10, 31, 9, 33, 11, 33, 10, 56, 11, 57, 13, 14, 35, 36, 17, 37, 38, 26, 39, 40, 16, 41, 42, 21, 22, 20, 24, 25, 23, 27, 29, 24, 44, 25, 45, 28, 31, 46, 47, 48, 49, 50, 30, 33, 51, 32, 52, 34, 53, 34, 54, 55 }, order { single, single, single, single, double, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -1674, 10, -3 }, { -39311, 10, -4 }, { -57126, 10, -4 }, { -27113, 10, -4 }, { -12864, 10, -4 }, { 49104, 10, -4 }, { 37519, 10, -4 }, { -15675, 10, -4 }, { 41022, 10, -4 }, { -6936, 10, -4 }, { 33959, 10, -4 }, { -66874, 10, -4 }, { -62382, 10, -4 }, { -76861, 10, -4 }, { -11981, 10, -4 }, { 3012, 10, -4 }, { -52259, 10, -4 }, { 30832, 10, -4 }, { -30526, 10, -4 }, { 45256, 10, -4 }, { 9088, 10, -4 }, { 10846, 10, -4 }, { -34224, 10, -4 }, { 22997, 10, -4 }, { 24755, 10, -4 }, { -81057, 10, -4 }, { 52775, 10, -4 }, { -47795, 10, -4 }, { 51633, 10, -4 }, { 6667, 10, -3 }, { -24889, 10, -4 }, { 65529, 10, -4 }, { 46568, 10, -4 }, { 73048, 10, -4 }, { -71415, 10, -4 }, { -58144, 10, -4 }, { -71031, 10, -4 }, { -57991, 10, -4 }, { -85747, 10, -4 }, { -72409, 10, -4 }, { -1506, 10, -3 }, { -16305, 10, -4 }, { -10361, 10, -4 }, { 3094, 10, -4 }, { 623, 10, -3 }, { 27571, 10, -4 }, { 30714, 10, -4 }, { -72425, 10, -4 }, { -88209, 10, -4 }, { -85825, 10, -4 }, { -51906, 10, -4 }, { 45946, 10, -4 }, { 7272, 10, -3 }, { 70496, 10, -4 }, { 83867, 10, -4 }, { -13746, 10, -4 }, { 40283, 10, -4 } }, y { { -371, 10, -4 }, { -7175, 10, -4 }, { 9003, 10, -4 }, { 39364, 10, -4 }, { 25056, 10, -4 }, { 19447, 10, -4 }, { 11889, 10, -4 }, { 45036, 10, -4 }, { 28598, 10, -4 }, { 36932, 10, -4 }, { 24557, 10, -4 }, { -20462, 10, -4 }, { -14469, 10, -4 }, { -31838, 10, -4 }, { -1373, 10, -3 }, { -14138, 10, -4 }, { -3473, 10, -4 }, { -14912, 10, -4 }, { 2912, 10, -4 }, { -15322, 10, -4 }, { -16015, 10, -4 }, { -12647, 10, -4 }, { 16114, 10, -4 }, { -16402, 10, -4 }, { -13033, 10, -4 }, { -38107, 10, -4 }, { -378, 10, -3 }, { 18593, 10, -4 }, { -27662, 10, -4 }, { -4577, 10, -4 }, { 26844, 10, -4 }, { -28459, 10, -4 }, { 9144, 10, -4 }, { -16917, 10, -4 }, { -12666, 10, -4 }, { -24213, 10, -4 }, { -10469, 10, -4 }, { -22264, 10, -4 }, { -28067, 10, -4 }, { -39566, 10, -4 }, { -17851, 10, -4 }, { -20297, 10, -4 }, { 7159, 10, -4 }, { -17168, 10, -4 }, { -11157, 10, -4 }, { -17874, 10, -4 }, { -11844, 10, -4 }, { -42283, 10, -4 }, { -46205, 10, -4 }, { -30712, 10, -4 }, { 28575, 10, -4 }, { -36775, 10, -4 }, { 4292, 10, -4 }, { -38066, 10, -4 }, { -17541, 10, -4 }, { 54887, 10, -4 }, { 38027, 10, -4 } }, z { { -332, 10, -3 }, { -5332, 10, -4 }, { -4063, 10, -4 }, { -4193, 10, -4 }, { 6057, 10, -4 }, { -5411, 10, -4 }, { 12518, 10, -4 }, { -106, 10, -4 }, { 123, 10, -4 }, { 6023, 10, -4 }, { 10773, 10, -4 }, { 5912, 10, -4 }, { -7431, 10, -4 }, { 3791, 10, -4 }, { -4857, 10, -4 }, { -3804, 10, -4 }, { -5477, 10, -4 }, { -1864, 10, -4 }, { -3563, 10, -4 }, { -861, 10, -4 }, { 8611, 10, -4 }, { -15249, 10, -4 }, { -1995, 10, -4 }, { 9581, 10, -4 }, { -14279, 10, -4 }, { 16991, 10, -4 }, { 133, 10, -3 }, { -2333, 10, -4 }, { -2139, 10, -4 }, { 2243, 10, -4 }, { -112, 10, -4 }, { -1227, 10, -4 }, { 2699, 10, -4 }, { 964, 10, -4 }, { 12159, 10, -4 }, { 11406, 10, -4 }, { -12862, 10, -4 }, { -13776, 10, -4 }, { -1403, 10, -4 }, { -2583, 10, -4 }, { -14552, 10, -4 }, { 2802, 10, -4 }, { -5701, 10, -4 }, { 17602, 10, -4 }, { -24974, 10, -4 }, { 19337, 10, -4 }, { -23299, 10, -4 }, { 22273, 10, -4 }, { 15238, 10, -4 }, { 23503, 10, -4 }, { -1149, 10, -4 }, { -3848, 10, -4 }, { 398, 10, -3 }, { -2219, 10, -4 }, { 1682, 10, -4 }, { -1566, 10, -4 }, { -3542, 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 "012E74A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 872093, 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 { 55961, 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 { "117089 54 18410016554647860411", "12107698 1 18339919321154298636", "12166972 35 18040155119292817060", "12522641 126 17754177797765710085", "13560911 43 18411695496345717848", "15419008 145 18191570971105748120", "16067689 302 18339646767083546895", "17844677 252 18340771434034088814", "19611394 137 18263369247476607603", "20721686 56 18409448115325353616", "21197605 99 18341049705318370980", "21315763 129 18340484457261969518", "221357 26 18342451505244631888", "350125 39 18341609270663736676", "392239 28 18339368465665570937", "4144715 1 17982457001227205958", "439807 62 18341048536496773657", "484989 97 18412546500870367202", "5776283 40 18196657518044798552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64491, 10, -2 }, { 212, 10, -1 }, { 5, 10, 0 }, { 105, 10, -2 }, { 1199, 10, -2 }, { 398, 10, -2 }, { -4, 10, -2 }, { -1956, 10, -2 }, { -328, 10, -2 }, { 496, 10, -2 }, { -109, 10, -2 }, { 41, 10, -2 }, { -44, 10, -2 }, { 246, 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 { 1415217, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 343, 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 "2012.02.08" }, value ivec { 1, 47, 9, 24, 31, 23, 42, 38, 20, 32, 13, 26, 44, 11, 25, 39, 12, 48, 6, 37, 36, 40, 14, 41, 45, 22, 29, 5, 21, 19, 2, 10, 17, 18, 16, 43, 30, 33, 35, 3, 4, 8, 27, 7, 15, 34, 46, 28 } } } } }, 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 -0.87", "10 -0.42", "11 -0.42", "13 0.14", "15 0.51", "16 -0.14", "17 0.48", "19 0.41", "2 -0.62", "21 -0.15", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "27 0.05", "28 0.16", "29 -0.15", "3 -0.62", "30 -0.15", "31 0.46", "32 -0.15", "33 0.46", "34 -0.15", "4 -0.71", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.23", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.27", "57 0.27", "6 -0.71", "7 -0.23", "8 0.57", "9 0.57" } }, { 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 { 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 { "11", "1 1 donor", "1 26 hydrophobe", "3 1 2 19 cation", "3 2 3 17 cation", "3 4 5 31 cation", "3 6 7 33 cation", "5 4 5 8 10 31 rings", "5 6 7 9 11 33 rings", "6 16 18 21 22 24 25 rings", "6 2 3 17 19 23 28 rings", "6 20 27 29 30 32 34 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 36 } } }