PC-Compounds ::= { { id { id cid 70102669 }, 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 }, element { cl, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 17, 13, 13, 14, 31, 5, 6, 10, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 9, 26, 27, 28, 29, 11, 30, 12, 13, 14, 15, 16, 17, 32, 18, 33, 18, 34 }, order { single, double, 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, double, single, single, double, single, double, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 30, right 11, rtop 13, rbottom 12, parity opposite, 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 }, conformers { { x { { -46963, 10, -4 }, { 10394, 10, -4 }, { -13176, 10, -4 }, { 2276, 10, -3 }, { 31006, 10, -4 }, { 28574, 10, -4 }, { 45801, 10, -4 }, { 43373, 10, -4 }, { 51502, 10, -4 }, { 8365, 10, -4 }, { -1874, 10, -4 }, { -16153, 10, -4 }, { -123, 10, -4 }, { -22553, 10, -4 }, { -23474, 10, -4 }, { -36293, 10, -4 }, { -37411, 10, -4 }, { -43757, 10, -4 }, { 23908, 10, -4 }, { 30007, 10, -4 }, { 27197, 10, -4 }, { 23102, 10, -4 }, { 27411, 10, -4 }, { 47059, 10, -4 }, { 51445, 10, -4 }, { 47319, 10, -4 }, { 44477, 10, -4 }, { 51563, 10, -4 }, { 61917, 10, -4 }, { 6304, 10, -4 }, { -15681, 10, -4 }, { -18558, 10, -4 }, { -41165, 10, -4 }, { -54602, 10, -4 } }, y { { 26003, 10, -4 }, { -22702, 10, -4 }, { -21651, 10, -4 }, { 2757, 10, -4 }, { 13453, 10, -4 }, { -22, 10, -4 }, { 9715, 10, -4 }, { -3736, 10, -4 }, { 6885, 10, -4 }, { 6843, 10, -4 }, { -1759, 10, -4 }, { 1099, 10, -4 }, { -16638, 10, -4 }, { -11321, 10, -4 }, { 12773, 10, -4 }, { -12586, 10, -4 }, { 11722, 10, -4 }, { -836, 10, -4 }, { -6172, 10, -4 }, { 23135, 10, -4 }, { 14852, 10, -4 }, { -815, 10, -3 }, { 8841, 10, -4 }, { 859, 10, -4 }, { 17841, 10, -4 }, { -504, 10, -3 }, { -13374, 10, -4 }, { 16144, 10, -4 }, { 3597, 10, -4 }, { 17476, 10, -4 }, { -31456, 10, -4 }, { 22442, 10, -4 }, { -22262, 10, -4 }, { -1524, 10, -4 } }, z { { 2678, 10, -4 }, { -3064, 10, -4 }, { -1872, 10, -4 }, { -211, 10, -3 }, { -9417, 10, -4 }, { 11825, 10, -4 }, { -10061, 10, -4 }, { 11133, 10, -4 }, { 38, 10, -2 }, { -1163, 10, -4 }, { -1197, 10, -4 }, { -33, 10, -3 }, { -2193, 10, -4 }, { -786, 10, -4 }, { 74, 10, -3 }, { -204, 10, -4 }, { 1343, 10, -4 }, { 876, 10, -4 }, { -8317, 10, -4 }, { -433, 10, -3 }, { -19612, 10, -4 }, { 16749, 10, -4 }, { 18206, 10, -4 }, { -1641, 10, -3 }, { -14773, 10, -4 }, { 21273, 10, -4 }, { 6011, 10, -4 }, { 9683, 10, -4 }, { 2906, 10, -4 }, { -133, 10, -4 }, { -2353, 10, -4 }, { 1097, 10, -4 }, { -565, 10, -4 }, { 1354, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042DAE8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 439241, 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 { 25461, 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 { "10062212 137 18336258020153070283", "10411042 1 17691405630621852047", "10498660 4 18343305842300387344", "10646746 165 18343862234081067976", "10912923 1 17894909659186307080", "11552529 35 17169283739020199643", "12107183 9 17828472583758192856", "12236239 1 18114179757403412072", "12251169 10 18187359943701014778", "12390115 104 18129677313577864585", "12403259 415 17988922305475858416", "12403260 363 18339353175687375317", "12403814 3 17821723936259044101", "12592029 89 18335424556058852770", "12633257 1 16950553381523179954", "12670546 56 18114173172738583884", "12788726 201 17755585184975736442", "13140716 1 18050853518219188619", "13167823 11 18187363259489614002", "13675066 3 18272368693913919578", "15042514 8 18123472936898029199", "15196674 1 18411700954537052351", "15536298 74 18271810064423564438", "1601671 61 18409731738165818948", "16752209 62 18269828864739867726", "16945 1 18341331201601288519", "17804303 29 18270116945302082457", "1813 80 16805323245907838294", "18186145 218 17203611509830453250", "19422 9 18040712614922472106", "19784866 170 18335708200146722945", "19784866 9 18337670819564286680", "20645477 56 18202285839596305697", "21065198 48 18186798093322466520", "212916 134 18272355473941194914", "21524375 3 18409727365662102319", "23366157 5 18116155454643749810", "23402539 116 18272363187491624237", "23557571 272 17988936595201031397", "23559900 14 18130798832733856628", "25147074 1 18339626851325528503", "2916195 48 17988915721707893960", "4214541 1 18409448098266965780", "474 4 18114183012323912899", "495365 180 17275098393531639174", "5104073 3 18335420144905471914", "573450 72 18335693962097878952", "59682541 52 16557625205867016541", "59755656 215 18198910206287784614", "633830 44 18113902645628385286", "6430166 295 18410854360769690252", "7064713 232 18410008806173884956", "7364860 26 18057323877317670815", "9862522 239 18189320308514443061", "9981440 41 18409450280369133995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36145, 10, -2 }, { 1061, 10, -2 }, { 215, 10, -2 }, { 89, 10, -2 }, { 358, 10, -2 }, { 18, 10, -2 }, { -8, 10, -2 }, { -52, 10, -1 }, { -104, 10, -2 }, { -213, 10, -2 }, { 18, 10, -2 }, { 96, 10, -2 }, { -11, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 77169, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2025, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 4, 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 { "18", "1 -0.18", "10 -0.29", "11 -0.01", "12 0.03", "13 0.62", "14 0.12", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "2 -0.57", "3 -0.55", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "4 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 { 24, 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 { "5", "1 2 acceptor", "1 3 donor", "5 3 11 12 13 14 rings", "6 12 14 15 16 17 18 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }