PC-Compound ::= { id { id cid 53474663 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 10, 16, 11, 17, 4, 6, 13, 7, 6, 7, 8, 12, 9, 10, 18, 11, 19, 11, 14, 20, 15, 21, 15, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -29821, 10, -4 }, { -35327, 10, -4 }, { 22287, 10, -4 }, { 12566, 10, -4 }, { 3273, 10, -4 }, { 16848, 10, -4 }, { 857, 10, -4 }, { -6306, 10, -4 }, { -12289, 10, -4 }, { -19348, 10, -4 }, { -22224, 10, -4 }, { 25833, 10, -4 }, { 36128, 10, -4 }, { 39109, 10, -4 }, { 44542, 10, -4 }, { -3461, 10, -3 }, { -41519, 10, -4 }, { -4243, 10, -4 }, { -14606, 10, -4 }, { 21944, 10, -4 }, { 39563, 10, -4 }, { 4611, 10, -3 }, { 55292, 10, -4 }, { -4298, 10, -3 }, { -26768, 10, -4 }, { -38171, 10, -4 }, { -51892, 10, -4 }, { -36442, 10, -4 }, { -41497, 10, -4 } }, y { { -16231, 10, -4 }, { 10229, 10, -4 }, { 8273, 10, -4 }, { 17667, 10, -4 }, { -2761, 10, -4 }, { -4438, 10, -4 }, { 11201, 10, -4 }, { -12717, 10, -4 }, { 16147, 10, -4 }, { -7499, 10, -4 }, { 6269, 10, -4 }, { -15309, 10, -4 }, { 10397, 10, -4 }, { -13127, 10, -4 }, { 119, 10, -4 }, { -22544, 10, -4 }, { 14324, 10, -4 }, { -23163, 10, -4 }, { 26551, 10, -4 }, { -2528, 10, -3 }, { 20513, 10, -4 }, { -21271, 10, -4 }, { 1433, 10, -4 }, { -29032, 10, -4 }, { -28695, 10, -4 }, { -15116, 10, -4 }, { 17015, 10, -4 }, { 23092, 10, -4 }, { 618, 10, -3 } }, z { { 2707, 10, -4 }, { -2092, 10, -4 }, { -1328, 10, -4 }, { -3084, 10, -4 }, { 523, 10, -4 }, { 92, 10, -3 }, { -2004, 10, -4 }, { 2242, 10, -4 }, { -2989, 10, -4 }, { 1206, 10, -4 }, { -129, 10, -3 }, { 2938, 10, -4 }, { -1617, 10, -4 }, { 2637, 10, -4 }, { 292, 10, -4 }, { -9102, 10, -4 }, { 10041, 10, -4 }, { 4141, 10, -4 }, { -4881, 10, -4 }, { 4705, 10, -4 }, { -3413, 10, -4 }, { 415, 10, -3 }, { 129, 10, -4 }, { -6376, 10, -4 }, { -1363, 10, -3 }, { -1631, 10, -3 }, { 7865, 10, -4 }, { 14184, 10, -4 }, { 17355, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FF56700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 719947, 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 { 30684, 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 18410287016980517491", "10608611 8 18408880741956771084", "10616163 171 18412826897430874686", "10967382 1 18264206920221666986", "11132069 177 18336539443685034544", "11471102 20 18335698308794829348", "11578080 2 17559658711338531401", "11769659 78 18410006654547815174", "11806522 49 18264484164608293790", "12251169 10 18410579448603312705", "12403814 3 17822011969740596861", "13140716 1 18409732850277038097", "13221675 6 18260549982938522312", "13296908 3 18412262839681449702", "13583140 156 15913036612735493958", "13675066 3 17894638019515944561", "13760787 19 18410017632615930276", "13760787 5 17675926508388135014", "14144814 61 18408321099043485938", "14445660 50 18413394215302271257", "14576447 43 18125149695818492479", "14965852 173 18411417323708129803", "15196674 1 18409448098657083050", "15375462 189 17967810492732779162", "15442244 35 18410012117545612712", "15536298 74 18411981360573055160", "16945 1 18264199206207130820", "18186145 218 17095521799133197434", "19050596 39 18335419054453243898", "19141452 34 18412545375430537015", "19422 9 18409731789462417654", "200 152 18271798086160488279", "20281475 54 18409727357193253198", "21267235 1 18336836363153482762", "21501502 16 18409731793614908165", "21501925 9 18336817697647256818", "221490 88 18190183575270728410", "2334 1 18336547221812739755", "23402539 116 18408595968545202638", "23402655 69 18335699412453776988", "23463225 33 18335139769862322876", "23557571 272 18131359634465261734", "23559900 14 18342172216585817778", "2748010 2 18408318908282993950", "2871803 45 18261383498784052382", "335352 9 18265332811338030902", "34934 24 18335133155211818856", "5104073 3 18409727378879035218", "57096353 35 18261396714740956710", "633830 44 17022625256063784556", "69090 78 18411134693495914845", "7364860 26 18195244649206359944", "8809292 202 18259990357490456138", "9709674 26 18409172125433849442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32815, 10, -2 }, { 798, 10, -2 }, { 213, 10, -2 }, { 75, 10, -2 }, { 141, 10, -2 }, { 44, 10, -2 }, { -2, 10, -2 }, { 59, 10, -2 }, { -59, 10, -2 }, { -133, 10, -2 }, { 19, 10, -2 }, { -39, 10, -2 }, { 3, 10, -2 }, { -88, 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 { 723185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "22", "1 -0.36", "10 0.08", "11 0.08", "12 -0.11", "13 -0.18", "14 -0.15", "15 -0.15", "16 0.28", "17 0.28", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 0.6", "4 -0.71", "6 -0.2", "7 0.29", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "5 3 4 5 6 7 rings", "6 3 6 12 13 14 15 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 17, 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 1 } }