PC-Compounds ::= { { id { id cid 49826135 }, 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, 35, 36, 37, 38, 39 }, element { br, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 16, 9, 17, 24, 20, 36, 6, 9, 10, 8, 25, 8, 9, 11, 18, 14, 15, 12, 26, 13, 16, 17, 27, 21, 28, 22, 29, 19, 20, 30, 31, 20, 32, 23, 33, 23, 34, 35, 37, 38, 39 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 11, rtop 12, rbottom 26, parity any, 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, 35, 36, 37, 38, 39 }, conformers { { x { { -19316, 10, -4 }, { 19995, 10, -4 }, { -48757, 10, -4 }, { -61453, 10, -4 }, { 25107, 10, -4 }, { 17166, 10, -4 }, { 2869, 10, -4 }, { 3785, 10, -4 }, { 16868, 10, -4 }, { 38889, 10, -4 }, { -7775, 10, -4 }, { -21823, 10, -4 }, { -28768, 10, -4 }, { 45739, 10, -4 }, { 45954, 10, -4 }, { -28194, 10, -4 }, { -42086, 10, -4 }, { -6344, 10, -4 }, { -41511, 10, -4 }, { -48457, 10, -4 }, { 59656, 10, -4 }, { 59871, 10, -4 }, { 66722, 10, -4 }, { -48136, 10, -4 }, { 20773, 10, -4 }, { -6495, 10, -4 }, { -23902, 10, -4 }, { 41145, 10, -4 }, { 41056, 10, -4 }, { -4119, 10, -4 }, { -16833, 10, -4 }, { -46529, 10, -4 }, { 65007, 10, -4 }, { 6538, 10, -3 }, { 77557, 10, -4 }, { -64182, 10, -4 }, { -37786, 10, -4 }, { -52437, 10, -4 }, { -53958, 10, -4 } }, y { { -30414, 10, -4 }, { -1223, 10, -3 }, { 16974, 10, -4 }, { -354, 10, -4 }, { 1419, 10, -4 }, { 7511, 10, -4 }, { -3172, 10, -4 }, { 5387, 10, -4 }, { -5564, 10, -4 }, { 2108, 10, -4 }, { -8501, 10, -4 }, { -6728, 10, -4 }, { 4142, 10, -4 }, { -4505, 10, -4 }, { 9425, 10, -4 }, { -15429, 10, -4 }, { 6311, 10, -4 }, { 10215, 10, -4 }, { -13258, 10, -4 }, { -2389, 10, -4 }, { -3803, 10, -4 }, { 10127, 10, -4 }, { 3511, 10, -4 }, { 29217, 10, -4 }, { 1365, 10, -3 }, { -14784, 10, -4 }, { 10992, 10, -4 }, { -1038, 10, -3 }, { 14717, 10, -4 }, { 16586, 10, -4 }, { 8453, 10, -4 }, { -20005, 10, -4 }, { -8946, 10, -4 }, { 1582, 10, -3 }, { 4058, 10, -4 }, { -7333, 10, -4 }, { 32697, 10, -4 }, { 27976, 10, -4 }, { 36727, 10, -4 } }, z { { -1196, 10, -3 }, { 1721, 10, -3 }, { 11484, 10, -4 }, { -6136, 10, -4 }, { -1459, 10, -4 }, { -1104, 10, -3 }, { 2527, 10, -4 }, { -9112, 10, -4 }, { 7497, 10, -4 }, { -828, 10, -4 }, { 8581, 10, -4 }, { 449, 10, -3 }, { 9795, 10, -4 }, { 9366, 10, -4 }, { -10374, 10, -4 }, { -4359, 10, -4 }, { 6257, 10, -4 }, { -16393, 10, -4 }, { -79, 10, -2 }, { -2592, 10, -4 }, { 10013, 10, -4 }, { -9726, 10, -4 }, { 467, 10, -4 }, { 419, 10, -3 }, { -18196, 10, -4 }, { 1737, 10, -3 }, { 1671, 10, -3 }, { 17172, 10, -4 }, { -18484, 10, -4 }, { -24923, 10, -4 }, { -14726, 10, -4 }, { -14802, 10, -4 }, { 17945, 10, -4 }, { -17157, 10, -4 }, { 971, 10, -4 }, { -12336, 10, -4 }, { 3418, 10, -4 }, { -5798, 10, -4 }, { 9599, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F8495700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1011182, 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 { 40596, 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 { "10 15 14490476426120944964", "10906281 52 17822308876698111270", "11089746 13 18410291423780480592", "11315181 36 18410293652651956448", "12107183 9 17833265324815606842", "12236239 1 18261108591139144531", "12616971 3 17894625977007882194", "13533116 47 17274830104110198582", "13583140 156 16988560242768117654", "14251764 18 18113622296138503173", "14573314 32 17704079481831351278", "14790565 3 17894917338735661884", "14840074 17 17894348891097553238", "15183329 4 18410577284087313254", "17844677 252 18059575857783226664", "17980427 23 18187938252795629981", "18785283 64 14708076404075946590", "19489759 90 17775005704189951431", "200 152 17967243222163505534", "20511986 3 18261098673700994584", "20567600 75 17132122346435336038", "21033648 29 15195278695014950058", "21236236 1 17603858966763338669", "21267235 1 17168142305287278346", "21623969 137 16370729218697147098", "23081809 10 18260547844714747738", "23175994 123 16008467642389462591", "23198884 109 18272089409264950407", "23402539 116 18201718457268452332", "23522609 53 17969525787071337812", "23536379 177 18272371966900467274", "23559900 14 17632007666951134002", "23569914 152 13752207981682854632", "23569914 2 17268296822966442528", "34797466 226 17488753392654415868", "5104073 3 17313669377572355000", "5283173 99 17632021857533726985", "542803 24 18408042918259101674", "6327066 14 18193554468418359621", "6328613 192 18334017224336111652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47228, 10, -2 }, { 1535, 10, -2 }, { 209, 10, -2 }, { 136, 10, -2 }, { 1207, 10, -2 }, { 33, 10, -2 }, { 5, 10, -2 }, { -49, 10, -1 }, { -32, 10, -2 }, { -38, 10, -1 }, { 38, 10, -2 }, { 56, 10, -2 }, { 3, 10, -2 }, { -183, 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 { 1017184, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2664, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1, 6, 5, 7, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.11", "10 0.12", "11 -0.18", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.11", "17 0.08", "18 -0.3", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "4 -0.53", "5 -0.16", "6 -0.52", "7 0.01", "8 0.1", "9 0.62" } }, { 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 { 3, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "5 5 6 7 8 9 rings", "6 10 14 15 21 22 23 rings", "6 12 13 16 17 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }