PC-Compounds ::= { { id { id cid 49791100 }, 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 }, element { cl, o, o, o, 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, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 27, 8, 11, 13, 30, 13, 18, 37, 11, 17, 22, 30, 48, 9, 12, 13, 10, 32, 33, 11, 14, 34, 35, 36, 15, 16, 19, 20, 17, 38, 39, 21, 40, 41, 22, 42, 23, 43, 25, 26, 24, 24, 44, 45, 27, 46, 28, 47, 29, 29, 49, 50, 31, 51, 52, 53 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 12, below 13, parity any, 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 }, conformers { { x { { -46121, 10, -4 }, { 36338, 10, -4 }, { 18068, 10, -4 }, { -25999, 10, -4 }, { 6269, 10, -4 }, { 40079, 10, -4 }, { -26082, 10, -4 }, { 26298, 10, -4 }, { 1937, 10, -3 }, { 23936, 10, -4 }, { 33596, 10, -4 }, { 32986, 10, -4 }, { 1663, 10, -3 }, { 20359, 10, -4 }, { 10396, 10, -4 }, { 26698, 10, -4 }, { 36356, 10, -4 }, { -4454, 10, -4 }, { -3037, 10, -4 }, { 14219, 10, -4 }, { -16017, 10, -4 }, { -12645, 10, -4 }, { 4609, 10, -4 }, { -8823, 10, -4 }, { -24685, 10, -4 }, { -18087, 10, -4 }, { -35423, 10, -4 }, { -28826, 10, -4 }, { -37494, 10, -4 }, { -3178, 10, -3 }, { -46732, 10, -4 }, { 23142, 10, -4 }, { 8459, 10, -4 }, { 26137, 10, -4 }, { 37153, 10, -4 }, { 41415, 10, -4 }, { 5852, 10, -4 }, { 24325, 10, -4 }, { 41502, 10, -4 }, { -559, 10, -4 }, { -7721, 10, -4 }, { -541, 10, -3 }, { 24646, 10, -4 }, { 7585, 10, -4 }, { -16204, 10, -4 }, { -23043, 10, -4 }, { -11401, 10, -4 }, { -32452, 10, -4 }, { -30432, 10, -4 }, { -4581, 10, -3 }, { -5112, 10, -3 }, { -51141, 10, -4 }, { -48977, 10, -4 } }, y { { 7546, 10, -4 }, { 14892, 10, -4 }, { 31896, 10, -4 }, { -14611, 10, -4 }, { 29373, 10, -4 }, { -1753, 10, -4 }, { -30602, 10, -4 }, { 16598, 10, -4 }, { 3118, 10, -4 }, { -4521, 10, -4 }, { 2487, 10, -4 }, { 22348, 10, -4 }, { 26817, 10, -4 }, { -17061, 10, -4 }, { -25013, 10, -4 }, { -21977, 10, -4 }, { -14053, 10, -4 }, { 38626, 10, -4 }, { -23967, 10, -4 }, { -33736, 10, -4 }, { 31889, 10, -4 }, { -31644, 10, -4 }, { -41412, 10, -4 }, { -40366, 10, -4 }, { 23796, 10, -4 }, { 33722, 10, -4 }, { 17535, 10, -4 }, { 27461, 10, -4 }, { 19367, 10, -4 }, { -22474, 10, -4 }, { -24279, 10, -4 }, { -1584, 10, -4 }, { 3691, 10, -4 }, { 23201, 10, -4 }, { 3229, 10, -3 }, { 16047, 10, -4 }, { 24456, 10, -4 }, { -31763, 10, -4 }, { -17589, 10, -4 }, { 46842, 10, -4 }, { 42984, 10, -4 }, { -17033, 10, -4 }, { -34669, 10, -4 }, { -48202, 10, -4 }, { -46409, 10, -4 }, { 22379, 10, -4 }, { 39983, 10, -4 }, { -36558, 10, -4 }, { 28877, 10, -4 }, { 14536, 10, -4 }, { -16135, 10, -4 }, { -24166, 10, -4 }, { -3381, 10, -3 } }, z { { -12659, 10, -4 }, { 1482, 10, -4 }, { 7644, 10, -4 }, { 15828, 10, -4 }, { -12266, 10, -4 }, { 18015, 10, -4 }, { -1496, 10, -4 }, { -8819, 10, -4 }, { -11606, 10, -4 }, { 182, 10, -4 }, { 7044, 10, -4 }, { -21249, 10, -4 }, { -3446, 10, -4 }, { 4676, 10, -4 }, { -2139, 10, -4 }, { 16074, 10, -4 }, { 22289, 10, -4 }, { -9397, 10, -4 }, { 1473, 10, -4 }, { -12331, 10, -4 }, { -2589, 10, -4 }, { -5106, 10, -4 }, { -1891, 10, -3 }, { -15297, 10, -4 }, { -9933, 10, -4 }, { 11083, 10, -4 }, { -3605, 10, -4 }, { 17411, 10, -4 }, { 10066, 10, -4 }, { 8394, 10, -4 }, { 9186, 10, -4 }, { -20755, 10, -4 }, { -12074, 10, -4 }, { -29745, 10, -4 }, { -19233, 10, -4 }, { -24319, 10, -4 }, { -21139, 10, -4 }, { 20139, 10, -4 }, { 31168, 10, -4 }, { -3274, 10, -4 }, { -18907, 10, -4 }, { 9431, 10, -4 }, { -15275, 10, -4 }, { -26847, 10, -4 }, { -20512, 10, -4 }, { -20591, 10, -4 }, { 16931, 10, -4 }, { -6746, 10, -4 }, { 28058, 10, -4 }, { 15132, 10, -4 }, { 15019, 10, -4 }, { -822, 10, -4 }, { 1405, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C07C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915105, 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 { 40711, 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 18337107990213282375", "10794284 68 18261949649564347698", "114674 6 17185867299134144780", "11513181 2 18130509634630962438", "12788726 201 17760662755732428588", "13122387 1 18049163263635424405", "1361 2 18049729512725525329", "14114207 22 12620891781803471369", "14117953 113 18119803608865889789", "14725015 67 15170506049348009915", "15297060 5 18058754440639659872", "19319366 153 17464544482888147518", "19734167 9 18127394684077193216", "1979834 28 18124320402485353777", "20764821 26 18267324070135801975", "21344244 78 17904449116701201754", "22113638 7 18337377331722616413", "238918 7 17475209329055730338", "24941158 1 16343145719057342886", "25265897 201 16328279531523211847", "3052486 1 18190739937282913940", "437795 70 17764627534400304380", "4403749 210 17760048889342393296", "463206 1 18336259055604679281", "6287921 2 17911239417019324709", "66674814 147 17827321468462651373", "86090 222 17256251436786139745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60728, 10, -2 }, { 771, 10, -2 }, { 677, 10, -2 }, { 193, 10, -2 }, { 431, 10, -2 }, { 277, 10, -2 }, { 19, 10, -2 }, { -124, 10, -2 }, { 257, 10, -2 }, { 137, 10, -2 }, { -227, 10, -2 }, { -9, 10, -1 }, { 11, 10, -2 }, { 14, 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 { 1321965, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 163, 71, 194, 68, 24, 164, 110, 131, 9, 124, 97, 180, 107, 174, 155, 43, 112, 76, 8, 126, 187, 113, 139, 61, 63, 67, 151, 92, 141, 37, 88, 75, 69, 153, 138, 145, 73, 26, 140, 177, 147, 133, 148, 85, 191, 31, 4, 162, 169, 121, 161, 49, 62, 160, 134, 175, 156, 25, 116, 144, 70, 15, 83, 171, 122, 146, 150, 38, 114, 29, 179, 115, 99, 95, 60, 184, 127, 117, 120, 129, 96, 36, 152, 64, 186, 158, 12, 168, 34, 109, 44, 188, 136, 82, 157, 103, 93, 66, 65, 118, 40, 80, 125, 6, 42, 108, 193, 165, 130, 104, 28, 58, 166, 19, 154, 78, 77, 54, 195, 10, 33, 119, 48, 59, 52, 21, 105, 3, 182, 102, 190, 56, 178, 173, 90, 192, 183, 159, 55, 143, 189, 45, 22, 14, 50, 2, 172, 81, 149, 91, 135, 57, 101, 51, 46, 79, 142, 185, 47, 170, 89, 181, 32, 86, 87, 41, 16, 53, 176, 72, 35, 84, 128, 132, 23, 94, 30, 74, 17, 106, 111, 18, 39, 123, 137, 27, 167, 13, 20, 100, 5, 11, 98, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.14", "11 0.39", "13 0.57", "16 -0.15", "17 0.16", "18 0.44", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.14", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.57", "31 0.06", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.73", "50 0.15", "6 -0.62", "7 -0.55", "8 0.34", "9 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 { 76, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 2 8 9 10 11 rings", "6 15 19 20 22 23 24 rings", "6 21 25 26 27 28 29 rings", "6 6 10 11 14 16 17 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }