PC-Compounds ::= { { id { id cid 25244289 }, 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 }, element { o, o, o, o, 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, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 11, 45, 24, 24, 6, 7, 25, 8, 26, 9, 27, 28, 10, 29, 12, 30, 11, 31, 15, 32, 13, 33, 14, 34, 35, 16, 36, 37, 18, 38, 39, 17, 40, 41, 21, 42, 43, 19, 44, 20, 46, 22, 47, 48, 49, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 32, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 29, right 10, rtop 31, rbottom 11, parity opposite, type planar }, planar { left 9, ltop 7, lbottom 30, right 12, rtop 13, rbottom 33, parity same, type planar }, planar { left 18, ltop 15, lbottom 44, right 19, rtop 20, rbottom 46, parity same, type planar } }, 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 }, conformers { { x { { 14168, 10, -4 }, { -26574, 10, -4 }, { -12071, 10, -4 }, { -17367, 10, -4 }, { 21788, 10, -4 }, { 13869, 10, -4 }, { 36435, 10, -4 }, { 2119, 10, -4 }, { 44525, 10, -4 }, { -10306, 10, -4 }, { -22011, 10, -4 }, { 48756, 10, -4 }, { 45977, 10, -4 }, { 38862, 10, -4 }, { -33711, 10, -4 }, { 25405, 10, -4 }, { 18544, 10, -4 }, { -43211, 10, -4 }, { -45982, 10, -4 }, { -39931, 10, -4 }, { 499, 10, -3 }, { -27423, 10, -4 }, { -20659, 10, -4 }, { -16193, 10, -4 }, { 1829, 10, -3 }, { 19317, 10, -4 }, { 38835, 10, -4 }, { 39882, 10, -4 }, { 3924, 10, -4 }, { 46988, 10, -4 }, { -12165, 10, -4 }, { -18864, 10, -4 }, { 54611, 10, -4 }, { 4008, 10, -3 }, { 5559, 10, -3 }, { 37336, 10, -4 }, { 45361, 10, -4 }, { -29621, 10, -4 }, { -39481, 10, -4 }, { 26744, 10, -4 }, { 18879, 10, -4 }, { 24872, 10, -4 }, { 17182, 10, -4 }, { -48078, 10, -4 }, { -1921, 10, -3 }, { -52887, 10, -4 }, { -38119, 10, -4 }, { -47523, 10, -4 }, { -1593, 10, -4 }, { 6013, 10, -4 }, { 195, 10, -4 }, { -3002, 10, -3 }, { -20199, 10, -4 }, { -11753, 10, -4 }, { -27491, 10, -4 } }, y { { -21285, 10, -4 }, { -35017, 10, -4 }, { 9687, 10, -4 }, { 28197, 10, -4 }, { -12724, 10, -4 }, { -24272, 10, -4 }, { -13945, 10, -4 }, { -21384, 10, -4 }, { -13306, 10, -4 }, { -26023, 10, -4 }, { -22846, 10, -4 }, { -1905, 10, -4 }, { 11734, 10, -4 }, { 20955, 10, -4 }, { -16466, 10, -4 }, { 15395, 10, -4 }, { 25041, 10, -4 }, { -9093, 10, -4 }, { 3974, 10, -4 }, { 12854, 10, -4 }, { 19772, 10, -4 }, { 20268, 10, -4 }, { 28884, 10, -4 }, { 21504, 10, -4 }, { -2583, 10, -4 }, { -33105, 10, -4 }, { -23573, 10, -4 }, { -652, 10, -3 }, { -14942, 10, -4 }, { -22746, 10, -4 }, { -32541, 10, -4 }, { -16215, 10, -4 }, { -2463, 10, -4 }, { 11507, 10, -4 }, { 16291, 10, -4 }, { 30729, 10, -4 }, { 22651, 10, -4 }, { -10081, 10, -4 }, { -24295, 10, -4 }, { 5712, 10, -4 }, { 13797, 10, -4 }, { 26613, 10, -4 }, { 34798, 10, -4 }, { -14759, 10, -4 }, { -38729, 10, -4 }, { 854, 10, -3 }, { 7527, 10, -4 }, { 20341, 10, -4 }, { 18316, 10, -4 }, { 10195, 10, -4 }, { 26863, 10, -4 }, { 26617, 10, -4 }, { 12882, 10, -4 }, { 33601, 10, -4 }, { 36987, 10, -4 } }, z { { -2028, 10, -3 }, { 14916, 10, -4 }, { -18141, 10, -4 }, { -3043, 10, -3 }, { -11672, 10, -4 }, { -6263, 10, -4 }, { -13528, 10, -4 }, { 2145, 10, -4 }, { -803, 10, -4 }, { 88, 10, -4 }, { 8976, 10, -4 }, { 485, 10, -3 }, { -777, 10, -4 }, { 9174, 10, -4 }, { 1357, 10, -4 }, { 13934, 10, -4 }, { 23612, 10, -4 }, { 10347, 10, -4 }, { 914, 10, -3 }, { -1345, 10, -4 }, { 28053, 10, -4 }, { 3532, 10, -4 }, { -7117, 10, -4 }, { -19769, 10, -4 }, { -10453, 10, -4 }, { -3101, 10, -4 }, { -18258, 10, -4 }, { -20811, 10, -4 }, { 10719, 10, -4 }, { 3989, 10, -4 }, { -8418, 10, -4 }, { 17135, 10, -4 }, { 1399, 10, -3 }, { -9977, 10, -4 }, { -3456, 10, -4 }, { 4433, 10, -4 }, { 17855, 10, -4 }, { -6494, 10, -4 }, { -3742, 10, -4 }, { 18886, 10, -4 }, { 5283, 10, -4 }, { 32421, 10, -4 }, { 18803, 10, -4 }, { 18241, 10, -4 }, { 20074, 10, -4 }, { 1618, 10, -3 }, { -10713, 10, -4 }, { -3994, 10, -4 }, { 19459, 10, -4 }, { 33256, 10, -4 }, { 34869, 10, -4 }, { 12097, 10, -4 }, { 7213, 10, -4 }, { -2788, 10, -4 }, { -9956, 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 "0181328100000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 169006, 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 { 45727, 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 { "11595378 159 17603862286788511962", "12100795 323 17839449330455955616", "12596602 18 16081378496026167542", "13402501 40 18341896294231467009", "13422730 73 17767077052659297189", "14251757 17 18341895126258799632", "14279260 333 17556590838159527950", "16067690 210 17385730239331451068", "20398071 114 18265613191245955601", "20764821 26 17843947359821907856", "238 59 17771589517315229972", "3187 122 18116712026644089491", "3524813 1 18412268319848651467", "445580 44 16877659050224904415", "469060 322 17752801020023328131", "4742675 86 17840560889577474284", "508706 21 18408879633548870415", "574716 61 15267046082301983874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 966, 10, -2 }, { 441, 10, -2 }, { 238, 10, -2 }, { 311, 10, -2 }, { 4, 10, -1 }, { 64, 10, -2 }, { -52, 10, -2 }, { -149, 10, -2 }, { -113, 10, -2 }, { -31, 10, -2 }, { -51, 10, -2 }, { -19, 10, -1 }, { 367, 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 { 903452, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2859, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 116, 152, 121, 59, 162, 110, 95, 101, 18, 161, 54, 91, 97, 82, 62, 78, 60, 113, 87, 4, 36, 6, 70, 46, 165, 69, 20, 120, 40, 105, 133, 94, 142, 92, 67, 17, 98, 155, 125, 9, 72, 12, 146, 131, 88, 93, 158, 84, 163, 166, 73, 85, 154, 102, 124, 23, 76, 16, 148, 1, 107, 64, 103, 77, 117, 151, 19, 147, 14, 86, 130, 43, 122, 49, 144, 111, 108, 56, 149, 83, 38, 33, 5, 66, 25, 7, 138, 39, 81, 42, 132, 63, 119, 57, 157, 129, 52, 37, 137, 99, 71, 156, 68, 100, 24, 51, 65, 96, 112, 150, 136, 53, 21, 160, 126, 79, 74, 11, 31, 61, 106, 55, 128, 50, 118, 115, 45, 140, 75, 35, 41, 22, 27, 28, 13, 143, 127, 134, 159, 109, 89, 139, 44, 90, 30, 104, 32, 58, 145, 141, 15, 10, 135, 80, 123, 47, 29, 34, 153, 164, 114, 2, 3, 26, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.3", "10 -0.29", "11 0.42", "12 -0.29", "13 0.14", "15 0.14", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.14", "23 -0.11", "24 0.91", "25 0.1", "26 0.1", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "33 0.15", "4 -0.9", "44 0.15", "45 0.4", "46 0.15", "5 -0.05", "6 0.09", "7 0.23", "8 -0.19", "9 -0.29" } }, { 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 { 146, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "5 12 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }