PC-Compounds ::= { { id { id cid 56695345 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 13, 13, 14, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 10, 12, 15, 17, 15, 18, 22, 16, 12, 16, 29, 8, 10, 11, 9, 23, 24, 13, 25, 26, 14, 12, 15, 14, 27, 28, 18, 20, 30, 31, 19, 21, 32, 33, 34, 35, 22, 36, 37 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -11175, 10, -4 }, { 168, 10, -3 }, { -17245, 10, -4 }, { 36208, 10, -4 }, { 16163, 10, -4 }, { 9491, 10, -4 }, { -26941, 10, -4 }, { -39792, 10, -4 }, { -51758, 10, -4 }, { -26975, 10, -4 }, { -13716, 10, -4 }, { -4184, 10, -4 }, { -50392, 10, -4 }, { -38658, 10, -4 }, { -10301, 10, -4 }, { 18851, 10, -4 }, { 6174, 10, -4 }, { 33202, 10, -4 }, { 44693, 10, -4 }, { 19459, 10, -4 }, { 5545, 10, -3 }, { 49766, 10, -4 }, { -41661, 10, -4 }, { -39095, 10, -4 }, { -53242, 10, -4 }, { -60847, 10, -4 }, { -59461, 10, -4 }, { -38141, 10, -4 }, { 13374, 10, -4 }, { -122, 10, -3 }, { 7336, 10, -4 }, { 45298, 10, -4 }, { 23173, 10, -4 }, { 18492, 10, -4 }, { 26902, 10, -4 }, { 66023, 10, -4 }, { 53774, 10, -4 } }, y { { -20247, 10, -4 }, { 22179, 10, -4 }, { 27636, 10, -4 }, { 2342, 10, -4 }, { -26558, 10, -4 }, { -4112, 10, -4 }, { -4, 10, -3 }, { 7586, 10, -4 }, { -367, 10, -4 }, { -13819, 10, -4 }, { 5232, 10, -4 }, { -4683, 10, -4 }, { -15423, 10, -4 }, { -21791, 10, -4 }, { 19162, 10, -4 }, { -14689, 10, -4 }, { 35753, 10, -4 }, { -10831, 10, -4 }, { -1834, 10, -3 }, { 36947, 10, -4 }, { -9194, 10, -4 }, { 3253, 10, -4 }, { 9809, 10, -4 }, { 17181, 10, -4 }, { 2337, 10, -4 }, { 2706, 10, -4 }, { -2129, 10, -3 }, { -32622, 10, -4 }, { 5233, 10, -4 }, { 42286, 10, -4 }, { 3862, 10, -3 }, { -29063, 10, -4 }, { 47227, 10, -4 }, { 33865, 10, -4 }, { 3035, 10, -3 }, { -11397, 10, -4 }, { 13224, 10, -4 } }, z { { -494, 10, -4 }, { -2735, 10, -4 }, { 9179, 10, -4 }, { 1796, 10, -4 }, { -1523, 10, -4 }, { 1202, 10, -4 }, { 1184, 10, -4 }, { 216, 10, -3 }, { -3492, 10, -4 }, { -166, 10, -4 }, { 1824, 10, -4 }, { 985, 10, -4 }, { -2804, 10, -4 }, { -1257, 10, -4 }, { 3253, 10, -4 }, { -16, 10, -4 }, { -1993, 10, -4 }, { 336, 10, -4 }, { -553, 10, -4 }, { -9151, 10, -4 }, { 425, 10, -4 }, { 184, 10, -3 }, { 12745, 10, -4 }, { -3087, 10, -4 }, { -14025, 10, -4 }, { 1815, 10, -4 }, { -3976, 10, -4 }, { -1117, 10, -4 }, { 2257, 10, -4 }, { -6753, 10, -4 }, { 8515, 10, -4 }, { -1751, 10, -4 }, { -8818, 10, -4 }, { -19613, 10, -4 }, { -4573, 10, -4 }, { 134, 10, -4 }, { 2935, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03611A3100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 3881, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35585, 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 { "10498660 4 18337952281788210790", "10670039 82 18263943064055243742", "10906281 52 18339100236299474687", "1100329 8 18338236093169342003", "11045515 52 18187362095279586165", "11963148 33 17327735609741242547", "12107183 9 17473259877970850146", "12166972 35 17749111080475315846", "12236239 1 17967532354750906938", "13004483 165 18265602208846021571", "13140716 1 18339654437873694561", "138480 1 14663294983483588348", "14347332 77 18193274084062538166", "14787075 74 18259987101805181194", "14931854 50 18046656614044195108", "15196674 1 18411981364593982226", "15352361 1 18410855460381414856", "15927050 60 17621040197842016948", "15961568 22 18410017641865625044", "167882 2 18118126002776676604", "17980427 23 17703797998745104705", "18336668 15 18114184146438236324", "18681886 176 18339357565397432250", "19591789 44 16464464027789595738", "200 152 18411134732008695903", "20612939 158 18335982090617351501", "20642791 178 18335714870094225357", "21029758 11 18411978079191836211", "21267235 1 18411707599147176683", "21857420 4 15832775786092480862", "221490 88 18119251903015653179", "2297311 6 18342748390353348510", "23352939 185 18273217508047388600", "23366157 5 17969782084390115197", "23402539 116 18412820265943178446", "23557571 272 18201162031739424086", "23559900 14 18339913913827532833", "23622692 118 17915167147933516143", "25147074 1 18129954506825316427", "335352 9 18411417307303584581", "34934 24 18337387133075479355", "5104073 3 18341331106795829082", "5283173 99 18116141191310048165", "59755656 215 18338802209036296526", "6443956 14 18409166653413347468", "7364860 26 18267303329823131737", "9981440 41 17327457437388089320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42814, 10, -2 }, { 1071, 10, -2 }, { 381, 10, -2 }, { 7, 10, -1 }, { 35, 10, -1 }, { 398, 10, -2 }, { -1, 10, -2 }, { -562, 10, -2 }, { -39, 10, -2 }, { 122, 10, -2 }, { -49, 10, -2 }, { -5, 10, -2 }, { 22, 10, -2 }, { -66, 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 { 912899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2392, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 7, 2, 20, 8, 19, 27, 13, 23, 24, 11, 5, 22, 29, 21, 25, 4, 15, 14, 12, 26, 3, 9, 16, 28, 6, 10, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 -0.01", "11 -0.09", "12 0.1", "13 -0.29", "14 -0.11", "15 0.81", "16 0.71", "17 0.28", "18 0.05", "19 -0.15", "2 -0.43", "21 -0.15", "22 -0.01", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "32 0.15", "36 0.15", "37 0.15", "4 -0.28", "5 -0.57", "6 -0.49", "7 -0.18", "8 0.18", "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 { 64, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 7 10 11 12 rings", "5 4 18 19 21 22 rings", "6 7 8 9 10 13 14 rings" } } }, count { heavy-atom 22, 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 9 } } }