PC-Compounds ::= { { id { id cid 21686999 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 15, 10, 6, 15, 16, 6, 8, 9, 7, 12, 16, 10, 17, 11, 18, 13, 13, 19, 14, 20, 21, 15, 22 }, order { single, single, single, double, triple, single, double, single, double, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 35589, 10, -4 }, { -36952, 10, -4 }, { 13909, 10, -4 }, { -639, 10, -4 }, { -7197, 10, -4 }, { 7083, 10, -4 }, { 13003, 10, -4 }, { -15352, 10, -4 }, { -12811, 10, -4 }, { -29119, 10, -4 }, { -26579, 10, -4 }, { 26818, 10, -4 }, { -34733, 10, -4 }, { 34188, 10, -4 }, { 2732, 10, -3 }, { 5472, 10, -4 }, { -11136, 10, -4 }, { -6592, 10, -4 }, { -30951, 10, -4 }, { 31992, 10, -4 }, { -45452, 10, -4 }, { 4497, 10, -3 } }, y { { 26534, 10, -4 }, { 7079, 10, -4 }, { 12385, 10, -4 }, { -33755, 10, -4 }, { 2373, 10, -4 }, { 715, 10, -4 }, { -11729, 10, -4 }, { 3957, 10, -4 }, { 2387, 10, -4 }, { 5557, 10, -4 }, { 3985, 10, -4 }, { -12231, 10, -4 }, { 557, 10, -3 }, { -439, 10, -4 }, { 11501, 10, -4 }, { -23889, 10, -4 }, { 3973, 10, -4 }, { 1167, 10, -4 }, { 3995, 10, -4 }, { -21722, 10, -4 }, { 6815, 10, -4 }, { -725, 10, -4 } }, z { { 528, 10, -4 }, { 17994, 10, -4 }, { -834, 10, -4 }, { 669, 10, -4 }, { -2406, 10, -4 }, { -784, 10, -4 }, { 659, 10, -4 }, { 8799, 10, -4 }, { -15176, 10, -4 }, { 7234, 10, -4 }, { -1674, 10, -3 }, { 2147, 10, -4 }, { -5535, 10, -4 }, { 2146, 10, -4 }, { 635, 10, -4 }, { 664, 10, -4 }, { 18822, 10, -4 }, { -24013, 10, -4 }, { -26682, 10, -4 }, { 3317, 10, -4 }, { -675, 10, -3 }, { 3302, 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 "014AEAD700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 400302, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "11471102 22 18187929430478590176", "11582403 64 16087779835263577733", "11725454 13 16592197278637876525", "12236239 1 17775278344313478237", "12390115 104 17833278889056348916", "13380535 21 18264494064971822924", "13538477 17 17489008406300355135", "13583140 156 16733803411655692832", "14787075 74 17985544692161078119", "15219456 202 17894910711200132373", "15279307 12 18059565863421014423", "15309172 13 18407759243979553920", "15342168 16 18263933291945062693", "15775835 57 17846781797275870721", "16752209 62 16557881457059518693", "16945 1 18338231540350728662", "1741750 31 18126282176258433712", "1813 80 17771074787365959526", "18175812 5 17603585209789623719", "18186145 218 18413671314087134900", "19049666 15 17462842078137490525", "19422 9 17775000176466789031", "201361 129 18199478670531054825", "204376 136 18336545022879226440", "20510252 161 17403169795655702368", "20645477 70 18190447277984102239", "20715346 28 17676204667107001580", "21061003 4 18119251662122704254", "21160774 45 18120366824864780911", "21499 59 18339636836596724284", "21501502 16 18193267718904557578", "21524375 3 18272362118355717804", "21618674 53 17632588162236102569", "21639500 275 18338785775973833436", "21756936 100 17915757555116858384", "22079108 93 18128262374945504377", "2255824 54 18341892940205159862", "23236772 104 17846773001509642547", "23419403 2 13845550029036922179", "23557571 272 16878230753754074253", "23598291 2 17917431969449401037", "2748010 2 18334866055754716790", "350125 39 17615973652572529528", "458136 41 18336283266065937662", "474 4 18271239516957865552", "495365 180 18192124076050251317", "633830 44 18130238093908143508", "77492 1 17774995769798753069", "81228 2 17684366544078994306", "8272917 22 18196936574384007589" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31391, 10, -2 }, { 618, 10, -2 }, { 249, 10, -2 }, { 118, 10, -2 }, { 42, 10, -2 }, { 175, 10, -2 }, { -4, 10, -2 }, { -364, 10, -2 }, { 72, 10, -2 }, { -21, 10, -1 }, { 1, 10, -1 }, { 148, 10, -2 }, { -29, 10, -2 }, { -16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 67676, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1738, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 5, 4, 6, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "10 0.19", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.49", "16 0.48", "17 0.15", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "22 0.15", "3 -0.62", "4 -0.56", "6 0.31", "7 0.07", "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 { 1, 10, 0 } }, { 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 { "4", "1 3 acceptor", "1 4 acceptor", "6 3 6 7 12 14 15 rings", "6 5 8 9 10 11 13 rings" } } }, count { heavy-atom 16, 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 } } }