PC-Compounds ::= { { id { id cid 71752072 }, 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 { o, o, o, o, o, 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, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16 }, aid2 { 6, 7, 6, 8, 11, 15, 15, 16, 32, 9, 10, 8, 11, 17, 15, 18, 12, 19, 20, 13, 21, 22, 16, 23, 14, 24, 25, 14, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 11, below 17, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 15, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 7, bottom 16, below 23, parity clockwise, 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 { { 254, 10, -3 }, { 5283, 10, -4 }, { -24711, 10, -4 }, { -17094, 10, -4 }, { -35624, 10, -4 }, { 11904, 10, -4 }, { -8241, 10, -4 }, { -81, 10, -2 }, { 17207, 10, -4 }, { 23333, 10, -4 }, { -21819, 10, -4 }, { 25752, 10, -4 }, { 31864, 10, -4 }, { 3707, 10, -3 }, { -16908, 10, -4 }, { -22456, 10, -4 }, { -6427, 10, -4 }, { -12324, 10, -4 }, { 8833, 10, -4 }, { 23065, 10, -4 }, { 29646, 10, -4 }, { 19302, 10, -4 }, { -29604, 10, -4 }, { 19466, 10, -4 }, { 29934, 10, -4 }, { 40309, 10, -4 }, { 2595, 10, -3 }, { 44194, 10, -4 }, { 42558, 10, -4 }, { -15727, 10, -4 }, { -19948, 10, -4 }, { -35758, 10, -4 } }, y { { 6717, 10, -4 }, { -162, 10, -2 }, { -3527, 10, -4 }, { -24539, 10, -4 }, { 22487, 10, -4 }, { -4178, 10, -4 }, { 2337, 10, -4 }, { -12561, 10, -4 }, { -6084, 10, -4 }, { -119, 10, -3 }, { 6267, 10, -4 }, { 5714, 10, -4 }, { 10625, 10, -4 }, { 8605, 10, -4 }, { -14626, 10, -4 }, { 20153, 10, -4 }, { 5793, 10, -4 }, { -17986, 10, -4 }, { -7326, 10, -4 }, { -15348, 10, -4 }, { -10097, 10, -4 }, { 979, 10, -4 }, { 5106, 10, -4 }, { 14639, 10, -4 }, { 3584, 10, -4 }, { 1193, 10, -3 }, { 19851, 10, -4 }, { 263, 10, -4 }, { 17527, 10, -4 }, { 21052, 10, -4 }, { 27804, 10, -4 }, { 31437, 10, -4 } }, z { { 2623, 10, -4 }, { 6777, 10, -4 }, { -4659, 10, -4 }, { -992, 10, -3 }, { -5326, 10, -4 }, { 256, 10, -3 }, { 10886, 10, -4 }, { 9257, 10, -4 }, { -11675, 10, -4 }, { 12336, 10, -4 }, { 5491, 10, -4 }, { -16269, 10, -4 }, { 776, 10, -3 }, { -6444, 10, -4 }, { -2798, 10, -4 }, { -6, 10, -2 }, { 21109, 10, -4 }, { 17764, 10, -4 }, { -18651, 10, -4 }, { -12236, 10, -4 }, { 13468, 10, -4 }, { 22305, 10, -4 }, { 13132, 10, -4 }, { -17334, 10, -4 }, { -26172, 10, -4 }, { 14621, 10, -4 }, { 8214, 10, -4 }, { -6552, 10, -4 }, { -9663, 10, -4 }, { -9189, 10, -4 }, { 6811, 10, -4 }, { -9128, 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 "0446D98800000001" }, { 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 { 276836, 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 { 4124, 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 { "1 1 17978223855785279919", "11206711 2 18269834370887616363", "11471102 22 13695868172988547076", "11640471 11 18040431092368896188", "11769659 78 11455882555455691672", "12138202 97 18201999927928927902", "12423570 1 16985167274280499618", "12491281 212 17967535705088745768", "12716758 59 18272939310083329314", "12932764 1 18271537476050388546", "13024252 1 17531534311869759651", "13299463 15 17632589278743119390", "13571099 52 18411132524474282872", "13764800 53 18042143032089401329", "14614273 12 18272657886662108923", "15775835 57 18261393308378463136", "15852999 172 17845645958909501222", "16945 1 18340762753630740539", "17134986 127 18193841435887394021", "17357990 137 17603878788337790788", "1741750 31 18341051813678023049", "18186145 218 17916309346602592409", "18522853 303 18335989735026070788", "19868273 293 18411703175008543252", "20511035 2 18045501906910300435", "20525323 117 18260267494507817648", "20645477 56 18343589559349948032", "20653085 51 18262809462264580539", "21069387 34 16485571997174924294", "21524375 3 18190741934199503001", "22094290 62 18043530499646335656", "22802520 49 18058189279068010182", "23402539 116 18267013049757561935", "23557571 272 18129662035735315312", "23559900 14 18059863814672812190", "2748010 2 18269005201860745907", "305870 269 18041278764410303202", "77492 1 17749101236236076248", "8030462 33 18187643669367332242", "81228 2 18198068173486027659", "88987 49 18341603832865517584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29993, 10, -2 }, { 538, 10, -2 }, { 204, 10, -2 }, { 13, 10, -1 }, { 157, 10, -2 }, { 2, 10, -2 }, { -12, 10, -2 }, { 285, 10, -2 }, { -1, 10, 0 }, { -206, 10, -2 }, { -38, 10, -2 }, { 7, 10, -1 }, { -11, 10, -2 }, { -8, 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 { 640593, 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 { 168, 10, 0 } } } } }, 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 { 1, 6, 7, 4, 2, 5, 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 { "12", "1 -0.56", "11 0.28", "15 0.66", "16 0.28", "2 -0.56", "3 -0.43", "32 0.4", "4 -0.57", "5 -0.68", "6 0.56", "7 0.28", "8 0.34" } }, { 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 { 28, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "5 1 2 6 7 8 rings", "5 3 7 8 11 15 rings", "6 6 9 10 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }