PC-Compounds ::= { { id { id cid 704324 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 9, 20, 23, 16, 17, 7, 9, 16, 16, 17, 30, 11, 12, 13, 14, 15, 10, 17, 18, 14, 24, 15, 25, 19, 26, 27, 28, 29, 20, 31, 32, 33, 34, 21, 22, 35, 23, 36, 37 }, order { double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 10, ltop 9, lbottom 17, right 18, rtop 20, rbottom 31, 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 }, conformers { { x { { -1301, 10, -4 }, { 46724, 10, -4 }, { -10887, 10, -4 }, { 32672, 10, -4 }, { -7094, 10, -4 }, { 10448, 10, -4 }, { -21256, 10, -4 }, { -48381, 10, -4 }, { 1886, 10, -4 }, { 16267, 10, -4 }, { -25454, 10, -4 }, { -30424, 10, -4 }, { -62953, 10, -4 }, { -39082, 10, -4 }, { -44053, 10, -4 }, { -3246, 10, -4 }, { 20846, 10, -4 }, { 25546, 10, -4 }, { -67846, 10, -4 }, { 39661, 10, -4 }, { 47627, 10, -4 }, { 60689, 10, -4 }, { 5961, 10, -3 }, { -18783, 10, -4 }, { -27652, 10, -4 }, { -65117, 10, -4 }, { -6871, 10, -3 }, { -42345, 10, -4 }, { -51195, 10, -4 }, { 13177, 10, -4 }, { 22616, 10, -4 }, { -66236, 10, -4 }, { -78556, 10, -4 }, { -62594, 10, -4 }, { 44594, 10, -4 }, { 69756, 10, -4 }, { 66689, 10, -4 } }, y { { 17576, 10, -4 }, { 8107, 10, -4 }, { -28245, 10, -4 }, { -15323, 10, -4 }, { -507, 10, -3 }, { -21157, 10, -4 }, { -2044, 10, -4 }, { 3757, 10, -4 }, { 5804, 10, -4 }, { 1971, 10, -4 }, { 9924, 10, -4 }, { -11156, 10, -4 }, { 6869, 10, -4 }, { 12839, 10, -4 }, { -8242, 10, -4 }, { -18738, 10, -4 }, { -12062, 10, -4 }, { 1165, 10, -3 }, { 14313, 10, -4 }, { 9328, 10, -4 }, { 8051, 10, -4 }, { 5863, 10, -4 }, { 5984, 10, -4 }, { 16965, 10, -4 }, { -202, 10, -2 }, { 12859, 10, -4 }, { -2396, 10, -4 }, { 22143, 10, -4 }, { -153, 10, -2 }, { -3095, 10, -3 }, { 22113, 10, -4 }, { 839, 10, -3 }, { 16412, 10, -4 }, { 23846, 10, -4 }, { 859, 10, -3 }, { 4378, 10, -4 }, { 4771, 10, -4 } }, z { { 2337, 10, -4 }, { 11331, 10, -4 }, { -2756, 10, -4 }, { 956, 10, -4 }, { -411, 10, -4 }, { 386, 10, -4 }, { -1023, 10, -4 }, { -2198, 10, -4 }, { 665, 10, -4 }, { 384, 10, -4 }, { -6667, 10, -4 }, { 404, 10, -3 }, { -2834, 10, -4 }, { -7255, 10, -4 }, { 345, 10, -3 }, { -838, 10, -4 }, { 646, 10, -4 }, { 18, 10, -4 }, { 9561, 10, -4 }, { -108, 10, -4 }, { -11125, 10, -4 }, { -6136, 10, -4 }, { 7576, 10, -4 }, { -11515, 10, -4 }, { 9337, 10, -4 }, { -11767, 10, -4 }, { -4023, 10, -4 }, { -11829, 10, -4 }, { 761, 10, -3 }, { 361, 10, -4 }, { -19, 10, -3 }, { 18632, 10, -4 }, { 8725, 10, -4 }, { 10787, 10, -4 }, { -21488, 10, -4 }, { -11821, 10, -4 }, { 15644, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000ABF4400000001" }, { 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 { 794154, 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 { 45674, 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 17748832921108056985", "10411042 1 17618785760650458174", "106641 1 13479142319119496980", "10906281 52 18336282171149671745", "11089746 13 17632572773257888009", "11315181 36 13470405603761556765", "11646440 116 18202008758408472009", "11796584 16 14477241574118212540", "12166972 35 11891338646731450287", "12236239 1 17560799910129624709", "12403259 415 18199749309474043848", "12788726 201 17917152693232228513", "12838862 33 18339060653680629053", "13140716 1 18194959884289741704", "13533116 47 17988362568785838550", "14251764 18 18408604765091652153", "14790565 3 18411704261762311433", "15099037 51 18411982498486388988", "15196674 1 18409446973012031423", "1601671 61 18335417976063375404", "17980427 23 17676494994628637855", "19784866 170 18260267443405949621", "20621476 66 18335704992165024524", "21033648 29 18272079552251852640", "21150785 3 16415473862070779933", "21236236 1 18339922731591057423", "21279426 13 18269558234914022684", "21421861 104 17822838798453643666", "22224240 67 18408885149025363321", "23198884 109 16559034883263950717", "23402539 116 18271801362750887340", "23559900 14 18201440337705860600", "25147074 1 18339060653902467543", "2838139 119 18335127704967236661", "293599 30 18411982464057935847", "3004659 81 18261112955490438598", "335352 9 18411136957339397084", "34934 24 18411132554449675402", "350125 39 18408323293608718093", "3545911 37 18408323280644337605", "4072396 5 18410001131726197026", "4073 2 17967540094218586954", "4093350 32 17417537908263848727", "4340502 62 18410854352401120062", "5104073 3 18042689395401319697", "5385378 56 18338802208408126699", "542803 24 17530963605168322452", "5486654 2 18411984667186404141", "5758199 1 18342461426745731849", "59682541 52 17203062794115998356", "59755656 215 18412549782562972174", "59755656 520 18410568500763583927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43989, 10, -2 }, { 1526, 10, -2 }, { 199, 10, -2 }, { 85, 10, -2 }, { 26, 10, -1 }, { 12, 10, -1 }, { 2, 10, -2 }, { -743, 10, -2 }, { 128, 10, -2 }, { 49, 10, -2 }, { -4, 10, -2 }, { -22, 10, -2 }, { -21, 10, -2 }, { -5, 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 { 967353, 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 { 2348, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 7, 2, 8, 3, 5, 4 } } } } }, 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 { "31", "1 -0.57", "10 0.03", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.15", "16 0.69", "17 0.62", "18 -0.11", "2 -0.28", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.01", "24 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 -0.14", "9 0.62" } }, { 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 { 34, 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 { "9", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 2 20 21 22 23 rings", "6 5 6 9 10 16 17 rings", "6 7 8 11 12 14 15 rings" } } }, count { heavy-atom 23, 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 3 } } }