PC-Compounds ::= { { id { id cid 71477920 }, 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 }, element { o, o, o, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16 }, aid2 { 4, 9, 12, 17, 17, 5, 6, 7, 8, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 10, 11, 12, 29, 14, 30, 13, 14, 15, 31, 16, 32, 17, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 30, 31, 32, 33 }, conformers { { x { { -22327, 10, -4 }, { 22313, 10, -4 }, { 43705, 10, -4 }, { -31478, 10, -4 }, { -26121, 10, -4 }, { -32592, 10, -4 }, { -45043, 10, -4 }, { -35131, 10, -4 }, { -9504, 10, -4 }, { -42, 10, -4 }, { -5906, 10, -4 }, { 12964, 10, -4 }, { 16731, 10, -4 }, { 7182, 10, -4 }, { 30469, 10, -4 }, { 39264, 10, -4 }, { 35515, 10, -4 }, { -16451, 10, -4 }, { -24463, 10, -4 }, { -23714, 10, -4 }, { -41076, 10, -4 }, { -34246, 10, -4 }, { -44468, 10, -4 }, { -4804, 10, -3 }, { -52975, 10, -4 }, { -44927, 10, -4 }, { -30559, 10, -4 }, { -36569, 10, -4 }, { -2633, 10, -4 }, { -1312, 10, -3 }, { 9792, 10, -4 }, { 33441, 10, -4 }, { 49535, 10, -4 } }, y { { 4595, 10, -4 }, { -11749, 10, -4 }, { -19418, 10, -4 }, { -891, 10, -4 }, { -1444, 10, -3 }, { 8952, 10, -4 }, { -2211, 10, -4 }, { -21441, 10, -4 }, { 6571, 10, -4 }, { -3556, 10, -4 }, { 18751, 10, -4 }, { -1312, 10, -4 }, { 10763, 10, -4 }, { 20862, 10, -4 }, { 12422, 10, -4 }, { 2489, 10, -4 }, { -10389, 10, -4 }, { -13328, 10, -4 }, { -2115, 10, -3 }, { 9001, 10, -4 }, { 6459, 10, -4 }, { 19184, 10, -4 }, { -94, 10, -2 }, { 735, 10, -3 }, { -5384, 10, -4 }, { -23799, 10, -4 }, { -30913, 10, -4 }, { -1545, 10, -3 }, { -13001, 10, -4 }, { 26821, 10, -4 }, { 30433, 10, -4 }, { 21812, 10, -4 }, { 3652, 10, -4 } }, z { { 10771, 10, -4 }, { 4963, 10, -4 }, { 211, 10, -3 }, { 1262, 10, -4 }, { -3772, 10, -4 }, { -10424, 10, -4 }, { 8204, 10, -4 }, { -13881, 10, -4 }, { 6459, 10, -4 }, { 7866, 10, -4 }, { 643, 10, -4 }, { 3401, 10, -4 }, { -2418, 10, -4 }, { -3793, 10, -4 }, { -6851, 10, -4 }, { -5335, 10, -4 }, { 794, 10, -4 }, { -8782, 10, -4 }, { 4751, 10, -4 }, { -16834, 10, -4 }, { -16902, 10, -4 }, { -6858, 10, -4 }, { 16456, 10, -4 }, { 12657, 10, -4 }, { 1372, 10, -4 }, { -9631, 10, -4 }, { -16944, 10, -4 }, { -22916, 10, -4 }, { 12559, 10, -4 }, { -277, 10, -4 }, { -8239, 10, -4 }, { -11387, 10, -4 }, { -862, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442AAA000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 682788, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3048, 10, -2 } }, { 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 18335698304272937403", "11578080 2 18129639976963612681", "11769659 78 18272367606949408132", "12553582 1 18412262839306701859", "13296908 3 18333450936876206897", "14115302 16 17989211481887872297", "14576447 43 18268989967538024118", "15375462 189 18341338893565754521", "16945 1 18201720626184849400", "18186145 218 16732980929232986441", "18915474 69 18340766030696159638", "19141452 34 18272933800067452535", "19422 9 18270964651919609367", "19862831 5 17676769786182275280", "200 152 18334294245383704808", "20281475 54 18343863324749358528", "20291156 8 18341894134010681431", "20645477 70 18186807963310559890", "20871999 31 18336537292270403359", "21267235 1 18336278859339736866", "21634736 98 18125718134813555230", "21713013 43 17022906795755363195", "221490 88 18117287058103053362", "22485316 2 18342457062320584492", "22646028 28 18342459252711655511", "22854114 59 11167941350962168849", "23402539 116 18259980449380582242", "23402655 69 18334014969214277380", "23557571 272 16056056657249840496", "23559900 14 18130781257585249992", "23598291 2 18411980291047148767", "2748010 2 17395876704753019840", "3268164 11 14707203375027762363", "465052 167 18267597969428940971", "5281201 14 17313108552873059092", "633830 44 17385443215203928141", "76465 3 18412819188180446814", "83771 10 18409732854698787553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33224, 10, -2 }, { 83, 10, -1 }, { 206, 10, -2 }, { 103, 10, -2 }, { 15, 10, -2 }, { 23, 10, -2 }, { 11, 10, -2 }, { 365, 10, -2 }, { 89, 10, -2 }, { 33, 10, -2 }, { 46, 10, -2 }, { -75, 10, -2 }, { 11, 10, -2 }, { -97, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 704932, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 16, 19, 2, 6, 15, 18, 12, 7, 17, 3, 8, 11, 5, 10, 1, 13, 14, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "18", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 0.03", "14 -0.15", "15 -0.18", "16 -0.14", "17 0.71", "2 -0.23", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.28", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 acceptor", "1 3 acceptor", "1 8 hydrophobe", "3 4 6 7 hydrophobe", "6 2 12 13 15 16 17 rings", "6 9 10 11 12 13 14 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 } } }