PC-Compounds ::= { { id { id cid 51418257 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 6, 21, 11, 8, 11, 23, 7, 10, 21, 7, 11, 22, 9, 10, 12, 14, 15, 13, 16, 24, 17, 25, 18, 26, 19, 27, 17, 28, 29, 20, 30, 20, 31, 32 }, order { single, single, double, single, single, single, double, single, triple, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 11, bottom 7, below 22, parity counterclockwise, 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 }, conformers { { x { { -3548, 10, -4 }, { -5523, 10, -4 }, { -20631, 10, -4 }, { -4003, 10, -4 }, { 22082, 10, -4 }, { 1598, 10, -4 }, { 4684, 10, -4 }, { -25622, 10, -4 }, { 1895, 10, -3 }, { -17824, 10, -4 }, { -8325, 10, -4 }, { -39667, 10, -4 }, { -24437, 10, -4 }, { 26196, 10, -4 }, { 25065, 10, -4 }, { -45983, 10, -4 }, { -38338, 10, -4 }, { 39558, 10, -4 }, { 38426, 10, -4 }, { 45673, 10, -4 }, { 11666, 10, -4 }, { 10827, 10, -4 }, { -27366, 10, -4 }, { -4587, 10, -3 }, { -18633, 10, -4 }, { 2154, 10, -3 }, { 19543, 10, -4 }, { -5682, 10, -3 }, { -43135, 10, -4 }, { 45197, 10, -4 }, { 4319, 10, -3 }, { 56076, 10, -4 } }, y { { -18258, 10, -4 }, { -27633, 10, -4 }, { -12004, 10, -4 }, { 10997, 10, -4 }, { -1845, 10, -3 }, { -13245, 10, -4 }, { 1469, 10, -4 }, { -826, 10, -4 }, { 5464, 10, -4 }, { 9187, 10, -4 }, { -18001, 10, -4 }, { 23, 10, -4 }, { 19479, 10, -4 }, { 1451, 10, -4 }, { 13234, 10, -4 }, { 10297, 10, -4 }, { 20002, 10, -4 }, { 5208, 10, -4 }, { 16991, 10, -4 }, { 12978, 10, -4 }, { -18363, 10, -4 }, { -18778, 10, -4 }, { -16849, 10, -4 }, { -7555, 10, -4 }, { 27438, 10, -4 }, { -4553, 10, -4 }, { 16401, 10, -4 }, { 10675, 10, -4 }, { 28082, 10, -4 }, { 2094, 10, -4 }, { 23034, 10, -4 }, { 15904, 10, -4 } }, z { { 15339, 10, -4 }, { -18824, 10, -4 }, { -12378, 10, -4 }, { -829, 10, -4 }, { 27813, 10, -4 }, { -1363, 10, -4 }, { -1772, 10, -4 }, { -5408, 10, -4 }, { -3247, 10, -4 }, { 579, 10, -4 }, { -11602, 10, -4 }, { -4757, 10, -4 }, { 757, 10, -3 }, { -1447, 10, -3 }, { 659, 10, -3 }, { 2217, 10, -4 }, { 8502, 10, -4 }, { -15855, 10, -4 }, { 5205, 10, -4 }, { -6018, 10, -4 }, { 22706, 10, -4 }, { -355, 10, -3 }, { -18268, 10, -4 }, { -9513, 10, -4 }, { 12216, 10, -4 }, { -22242, 10, -4 }, { 154, 10, -2 }, { 2741, 10, -4 }, { 13939, 10, -4 }, { -246, 10, -2 }, { 12869, 10, -4 }, { -7096, 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 "0310949100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 754158, 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 { 35533, 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 { "10382601 240 18044390339335847489", "10498660 4 18273213058931235477", "11370993 70 17775287170608331156", "11578080 2 15696301030949764787", "12173636 292 18130788962403547581", "12592029 89 18130520625599893775", "12644460 14 18192442878682209577", "12788726 201 17320162113481831010", "133893 2 17242700200834526242", "13583140 156 17967523602071527917", "14251757 17 17488759877717455596", "14787075 74 17972887144335256539", "14955137 171 18048310051408310498", "15309172 13 17167865296069129684", "15534591 1 18336266829014917387", "16945 1 18271246148049266853", "1813 80 17755850923376728418", "18186145 218 18059580156750499764", "200 152 14836136446196049716", "204376 136 17530974608726900216", "20602899 9 17131848563534413254", "21524375 3 18408611348359002372", "21756936 100 18115033016928485920", "23175994 123 13830140472595278549", "23402539 116 17988921193010984388", "23419403 2 17112760947102739802", "23526113 38 16845859009201708662", "23558518 356 17977659045837141808", "23559900 14 17704077300636999924", "2637199 183 18342468005891785148", "276578 36 18113339695737968872", "298252 57 18271815617752792646", "394222 165 18336550400030634153", "404807 14 16262385289013151758", "4340502 62 17821736026892435355", "458136 41 17386009451113325330", "474 4 18113625594225286156", "59755656 520 18113623412793200314", "633830 44 18261117391405880020", "69090 78 18131635603278042436", "7364860 26 17913780409776300599", "7495541 125 14620503558677668029", "81228 2 18048596216014248772", "8272917 22 17531244994208776929", "9709674 26 17702951460332114092", "9981440 41 17477196606455994680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41521, 10, -2 }, { 779, 10, -2 }, { 254, 10, -2 }, { 191, 10, -2 }, { 13, 10, -2 }, { 114, 10, -2 }, { -51, 10, -2 }, { -585, 10, -2 }, { 56, 10, -2 }, { -8, 10, -2 }, { -8, 10, -1 }, { 98, 10, -2 }, { 156, 10, -2 }, { -153, 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 { 892949, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2257, 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, 5, 6, 4, 3, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.27", "10 0.18", "11 0.57", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.59", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "4 -0.63", "5 -0.56", "6 0.35", "7 0.3", "8 0.12", "9 0.09" } }, { 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 { 24, 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 { "7", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 8 10 12 13 16 17 rings", "6 9 14 15 18 19 20 rings", "7 3 4 6 7 8 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }