PC-Compounds ::= { { id { id cid 70699988 }, 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, 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, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 30, 10, 4, 6, 7, 10, 5, 18, 19, 9, 11, 8, 20, 21, 22, 23, 9, 12, 24, 13, 14, 25, 26, 27, 15, 28, 16, 29, 17, 31, 17, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 10, parity any, type tetrahedral } }, 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 { { 19733, 10, -4 }, { 28303, 10, -4 }, { 20521, 10, -4 }, { 5404, 10, -4 }, { -3147, 10, -4 }, { 25057, 10, -4 }, { 28755, 10, -4 }, { 1651, 10, -3 }, { 2347, 10, -4 }, { 23373, 10, -4 }, { -17654, 10, -4 }, { 20979, 10, -4 }, { -23463, 10, -4 }, { -25496, 10, -4 }, { -37115, 10, -4 }, { -39148, 10, -4 }, { -44958, 10, -4 }, { 4009, 10, -4 }, { 1486, 10, -4 }, { 35691, 10, -4 }, { 253, 10, -2 }, { 39362, 10, -4 }, { 28071, 10, -4 }, { -3744, 10, -4 }, { 18537, 10, -4 }, { 16062, 10, -4 }, { 31793, 10, -4 }, { -17505, 10, -4 }, { -21157, 10, -4 }, { 21515, 10, -4 }, { -41638, 10, -4 }, { -45258, 10, -4 }, { -55588, 10, -4 } }, y { { 25853, 10, -4 }, { 7517, 10, -4 }, { 5841, 10, -4 }, { 6924, 10, -4 }, { -3861, 10, -4 }, { -8391, 10, -4 }, { 12633, 10, -4 }, { -18319, 10, -4 }, { -1557, 10, -3 }, { 12812, 10, -4 }, { -1271, 10, -4 }, { -32435, 10, -4 }, { -1678, 10, -4 }, { 1572, 10, -4 }, { 759, 10, -4 }, { 4009, 10, -4 }, { 3603, 10, -4 }, { 6124, 10, -4 }, { 16778, 10, -4 }, { -10535, 10, -4 }, { 22859, 10, -4 }, { 13263, 10, -4 }, { 7099, 10, -4 }, { -23438, 10, -4 }, { -35651, 10, -4 }, { -39216, 10, -4 }, { -3357, 10, -3 }, { -3824, 10, -4 }, { 1887, 10, -4 }, { 30568, 10, -4 }, { 455, 10, -4 }, { 6214, 10, -4 }, { 5502, 10, -4 } }, z { { -6792, 10, -4 }, { -17276, 10, -4 }, { 5642, 10, -4 }, { 8948, 10, -4 }, { 2566, 10, -4 }, { 3456, 10, -4 }, { 1664, 10, -3 }, { 426, 10, -4 }, { -1191, 10, -4 }, { -7427, 10, -4 }, { 976, 10, -4 }, { -1871, 10, -4 }, { -11699, 10, -4 }, { 12154, 10, -4 }, { -13195, 10, -4 }, { 10659, 10, -4 }, { -2016, 10, -4 }, { 19824, 10, -4 }, { 6127, 10, -4 }, { 4294, 10, -4 }, { 18557, 10, -4 }, { 13921, 10, -4 }, { 26079, 10, -4 }, { -5566, 10, -4 }, { -12053, 10, -4 }, { 5187, 10, -4 }, { -551, 10, -4 }, { -20539, 10, -4 }, { 22118, 10, -4 }, { -15207, 10, -4 }, { -23065, 10, -4 }, { 19363, 10, -4 }, { -3181, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436CBD400000002" }, { 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 { 475538, 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 { 25428, 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 { "107287 299 18187093870334570283", "10980938 120 18412260631930895155", "11031198 65 18410295826137445323", "11578080 2 17413838004428925873", "116883 192 17974563598461104892", "12616999 72 18261117399784557927", "12932764 1 17989489602289539441", "13134695 92 18263350405079961662", "13296908 3 17240769467184966107", "14178342 30 18269544091302062251", "14181834 199 18272080553142866198", "14289901 80 15792014540613781745", "15219456 202 17894354371533519987", "15775835 57 17988637523463896321", "16945 1 18409731767971652994", "17134986 127 18190750915023617876", "1813 80 17840318722120909974", "18186145 218 18272655670611815645", "19784866 34 18269839877062505600", "19786989 88 18186805819847299525", "19862831 5 17561370590728909585", "20339313 130 18262803943295031954", "20559304 39 18059573529589283146", "20645476 183 18202562908422166823", "20645477 70 18336539418226830871", "20671657 1 18342459235584761246", "20708731 107 18336553720198706318", "21486144 27 18259705592901086347", "21524375 3 17826797233212274120", "21639500 275 18409161147375634525", "22112679 90 17413615868931008946", "2255824 54 18411984620010731846", "22854114 111 18343018891471956697", "231179 274 17821730563288034572", "23419403 2 17761172602846786754", "23526113 38 17532953600866349234", "23557571 272 17095820896650601153", "23559900 14 16443347524942391523", "23598291 2 17915187818982889463", "25 1 18335431191814544476", "2748010 2 18196098965387944626", "3060560 45 18335708281803804164", "312423 11 18129392514312076547", "474 4 18341045328182460505", "5281201 14 18188770535910660101", "6049 1 17676775254029032063", "633830 44 18059306455875409433", "7364860 26 18130783422006440114", "7615 1 17846211104018309907", "77492 1 17704067366061022395", "8030462 33 18202568375688369073", "81228 2 17040919763893094450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 698, 10, -2 }, { 223, 10, -2 }, { 138, 10, -2 }, { 717, 10, -2 }, { 123, 10, -2 }, { -14, 10, -2 }, { -123, 10, -2 }, { -3, 10, -1 }, { -312, 10, -2 }, { -18, 10, -2 }, { -1, 10, -2 }, { -53, 10, -2 }, { -32, 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 { 72377, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1862, 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 { 2, 9, 5, 4, 8, 7, 1, 10, 6, 3 } } } } }, 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 { "24", "1 -0.65", "10 0.66", "11 0.03", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "20 0.15", "24 0.15", "28 0.15", "29 0.15", "3 0.2", "30 0.5", "31 0.15", "32 0.15", "33 0.15", "4 0.14", "5 -0.17", "6 -0.29", "8 -0.14", "9 -0.15" } }, { 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 { 24, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 10 anion", "6 11 13 14 15 16 17 rings", "6 3 4 5 6 8 9 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }