PC-Compounds ::= { { id { id cid 56674545 }, 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 }, element { o, o, o, o, o, n, 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, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 22, 22 }, aid2 { 10, 34, 14, 35, 17, 20, 22, 21, 22, 7, 12, 17, 8, 9, 23, 10, 13, 24, 11, 15, 14, 25, 12, 26, 27, 28, 29, 16, 18, 15, 30, 31, 17, 19, 20, 32, 21, 33, 21, 36, 37 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 9, below 23, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 14, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 10, bottom 15, below 30, 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, 34, 35, 36, 37 }, conformers { { x { { -13107, 10, -4 }, { -36364, 10, -4 }, { 4341, 10, -4 }, { 39324, 10, -4 }, { 46506, 10, -4 }, { -12546, 10, -4 }, { -16041, 10, -4 }, { -8627, 10, -4 }, { -30837, 10, -4 }, { -14657, 10, -4 }, { -36147, 10, -4 }, { -2424, 10, -3 }, { 6149, 10, -4 }, { -29741, 10, -4 }, { -37211, 10, -4 }, { 10529, 10, -4 }, { 612, 10, -4 }, { 15613, 10, -4 }, { 24096, 10, -4 }, { 28903, 10, -4 }, { 3301, 10, -3 }, { 50434, 10, -4 }, { -13673, 10, -4 }, { -10349, 10, -4 }, { -9627, 10, -4 }, { -38327, 10, -4 }, { -45115, 10, -4 }, { -22908, 10, -4 }, { -25135, 10, -4 }, { -30477, 10, -4 }, { -4787, 10, -3 }, { 12793, 10, -4 }, { 27605, 10, -4 }, { -3605, 10, -4 }, { -45588, 10, -4 }, { 55559, 10, -4 }, { 57427, 10, -4 } }, y { { 22758, 10, -4 }, { 30515, 10, -4 }, { -3341, 10, -3 }, { 18642, 10, -4 }, { -4164, 10, -4 }, { -18054, 10, -4 }, { -4476, 10, -4 }, { 5427, 10, -4 }, { -4208, 10, -4 }, { 19392, 10, -4 }, { -18075, 10, -4 }, { -26697, 10, -4 }, { 2898, 10, -4 }, { 19335, 10, -4 }, { 6668, 10, -4 }, { -10627, 10, -4 }, { -21885, 10, -4 }, { 13227, 10, -4 }, { -13671, 10, -4 }, { 9876, 10, -4 }, { -315, 10, -3 }, { 9679, 10, -4 }, { -3056, 10, -4 }, { 3018, 10, -4 }, { 27207, 10, -4 }, { -19684, 10, -4 }, { -20271, 10, -4 }, { -35583, 10, -4 }, { -29901, 10, -4 }, { 20419, 10, -4 }, { 624, 10, -3 }, { 23587, 10, -4 }, { -2385, 10, -3 }, { 23467, 10, -4 }, { 30465, 10, -4 }, { 12488, 10, -4 }, { 10804, 10, -4 } }, z { { 1151, 10, -3 }, { -232, 10, -4 }, { -3004, 10, -4 }, { -688, 10, -4 }, { 2251, 10, -4 }, { 803, 10, -4 }, { 406, 10, -3 }, { -4866, 10, -4 }, { 2131, 10, -4 }, { -2296, 10, -4 }, { 412, 10, -3 }, { -193, 10, -4 }, { -2552, 10, -4 }, { -6022, 10, -4 }, { -241, 10, -3 }, { -875, 10, -4 }, { -1071, 10, -4 }, { -2645, 10, -4 }, { 78, 10, -3 }, { -907, 10, -4 }, { 758, 10, -4 }, { 1346, 10, -4 }, { 14702, 10, -4 }, { -15476, 10, -4 }, { -8096, 10, -4 }, { 14736, 10, -4 }, { -1736, 10, -4 }, { 6052, 10, -4 }, { -10634, 10, -4 }, { -1692, 10, -3 }, { -4442, 10, -4 }, { -4119, 10, -4 }, { 2078, 10, -4 }, { 13396, 10, -4 }, { -3313, 10, -4 }, { 10619, 10, -4 }, { -7018, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0360C8F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 604419, 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 { 61296, 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 { "10319926 262 18269253799738454408", "10411042 1 17689436409206395950", "10493431 412 18340213973439430889", "10608611 8 18410572877181913556", "10616163 171 18409167718375001342", "10646746 165 18410012126541794268", "10759866 29 18187086170070060330", "10863032 1 18336543832898855474", "10948715 1 18337106757314614055", "10967382 1 18265896865261564255", "11370993 70 18337666421401990509", "11680986 33 18193845838213184407", "12107183 9 17973432214392403810", "12173636 292 18410851083635680348", "12390115 104 18341911687748151152", "12403259 226 18197775716082372345", "12403259 415 18201438116775167784", "12403260 363 18409440418786033598", "13027679 85 18270118053999867161", "13140716 1 18191305983348131987", "138480 1 17257369640079997495", "14223421 5 18410862018596282191", "14420673 8 18191300469533874890", "14790565 3 18052544275019305249", "15042514 8 18120660385579158827", "15196674 1 18409166632154281934", "15442244 35 18336261237468865858", "16087824 20 18411134767634446623", "16752209 62 18338506534316774070", "16945 1 18339651014484345255", "17492 89 18407759231317244410", "19591789 44 18267303312258140730", "200 152 18272643576094569701", "20510252 161 18342180002548915048", "20715895 44 18190732038642865085", "21267235 1 18264216966039792306", "22182313 1 18268728154847981959", "2334 1 18194687188068012743", "23366157 5 17897170117802299602", "23402539 116 18199183073886822583", "23557571 272 18342468079133154166", "23558518 356 18259992556508592699", "23559900 14 18198339568512097854", "238 59 17177955295466104989", "2748010 2 18338246967889190743", "283562 15 18337951294077841963", "3091708 16 9268684543339762395", "335352 9 18121497951693906582", "350125 39 18337677511012979368", "4214541 1 18408885135734565220", "4340502 62 18266464205226028173", "474 4 18195807362540928177", "5104073 3 18408319986842194336", "7097593 13 17607788527006088834", "7364860 26 18052256189586038462", "9709674 26 18341615884475470902", "9981440 41 18408880711659970123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41842, 10, -2 }, { 795, 10, -2 }, { 325, 10, -2 }, { 7, 10, -1 }, { 645, 10, -2 }, { 52, 10, -2 }, { -4, 10, -2 }, { -254, 10, -2 }, { -44, 10, -2 }, { -252, 10, -2 }, { 5, 10, -2 }, { -16, 10, -2 }, { -12, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 951864, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2172, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 2, 5, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "10 0.28", "11 0.14", "12 0.3", "13 -0.14", "14 0.42", "15 -0.29", "16 0.09", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.08", "21 0.08", "22 0.56", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "4 -0.36", "5 -0.36", "6 -0.66", "7 0.44", "8 0.14", "9 -0.28" } }, { 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 { 14, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 4 5 20 21 22 rings", "5 6 7 9 11 12 rings", "6 13 16 18 19 20 21 rings", "6 6 7 8 13 16 17 rings", "6 7 8 9 10 14 15 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }