PC-Compounds ::= { { id { id cid 71369388 }, 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 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 14, 4, 6, 10, 8, 16, 5, 9, 7, 8, 7, 14, 18, 13, 11, 19, 12, 20, 12, 21, 22, 15, 23, 24, 17, 25, 17, 26, 27 }, order { double, single, single, single, single, double, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -2943, 10, -3 }, { -1888, 10, -3 }, { 22426, 10, -4 }, { -581, 10, -3 }, { 2713, 10, -4 }, { -18492, 10, -4 }, { -5294, 10, -4 }, { 17027, 10, -4 }, { -3977, 10, -4 }, { -30044, 10, -4 }, { -14739, 10, -4 }, { -28263, 10, -4 }, { 24426, 10, -4 }, { -30001, 10, -4 }, { 38257, 10, -4 }, { 35898, 10, -4 }, { 44181, 10, -4 }, { -1801, 10, -4 }, { 602, 10, -3 }, { -3994, 10, -3 }, { -1357, 10, -3 }, { -3662, 10, -3 }, { 19759, 10, -4 }, { -39944, 10, -4 }, { 44408, 10, -4 }, { 40022, 10, -4 }, { 54942, 10, -4 } }, y { { 3253, 10, -3 }, { -213, 10, -3 }, { -4401, 10, -4 }, { -6894, 10, -4 }, { 3916, 10, -4 }, { 11597, 10, -4 }, { 15569, 10, -4 }, { 2825, 10, -4 }, { -20995, 10, -4 }, { -1048, 10, -3 }, { -29078, 10, -4 }, { -2376, 10, -3 }, { 8948, 10, -4 }, { 20109, 10, -4 }, { 7566, 10, -4 }, { -5526, 10, -4 }, { 207, 10, -4 }, { 2579, 10, -3 }, { -25189, 10, -4 }, { -6119, 10, -4 }, { -39835, 10, -4 }, { -30637, 10, -4 }, { 14662, 10, -4 }, { 15391, 10, -4 }, { 12208, 10, -4 }, { -11366, 10, -4 }, { -1006, 10, -4 } }, z { { -2136, 10, -4 }, { 198, 10, -4 }, { -10107, 10, -4 }, { 557, 10, -4 }, { -146, 10, -4 }, { -731, 10, -4 }, { -957, 10, -4 }, { -38, 10, -4 }, { 1513, 10, -4 }, { 736, 10, -4 }, { 2031, 10, -4 }, { 1638, 10, -4 }, { 995, 10, -3 }, { -1323, 10, -4 }, { 9578, 10, -4 }, { -10138, 10, -4 }, { -625, 10, -4 }, { -1643, 10, -4 }, { 1862, 10, -4 }, { 417, 10, -4 }, { 2777, 10, -4 }, { 2084, 10, -4 }, { 1791, 10, -3 }, { -1041, 10, -4 }, { 17227, 10, -4 }, { -183, 10, -2 }, { -1113, 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 "044102AC00000001" }, { 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 { 414503, 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 { 30547, 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 18268687521148455536", "10608611 8 18271802454110657576", "11322862 65 18337676312801285887", "11833330 49 18262512723253914913", "12173636 292 18337387132743098901", "12236239 1 17385438843412348578", "12500047 106 18338515244763534612", "12532896 13 18339358540032839277", "12553582 1 17977677724628741591", "12730499 353 17904767679132099133", "13140716 1 18120097444684527707", "13544592 145 18127138476693699862", "14178342 30 18262223483134322722", "15042514 8 18335708303463743923", "15219456 202 18060137661133269336", "15885798 251 18192720170540648051", "16752209 62 18334847342534696459", "16945 1 18336548321382519731", "1741750 31 18339358544101161193", "17804303 29 18341055227997486762", "18186145 218 18130512916244172208", "19049666 15 18201725011741928410", "19141452 34 17915467297085228903", "19591789 44 18050009887530620721", "200 152 16845570945834843207", "20510252 161 18342738537444982177", "20524608 308 18411699880847826467", "20645477 56 18410859832410618128", "20871999 31 18336838558414164084", "21452121 199 17759517064140973259", "21524375 3 18044091259382889169", "22182313 1 18193012443291643223", "22943178 12 18202845461503973512", "2334 1 18337110055949945011", "23402539 116 18270954765274490615", "23419403 2 17201905137073256393", "23526113 38 17774715377248688248", "23557571 272 18342184396991906020", "23558518 356 18188775070969200752", "23559900 14 18270964528035639806", "23598291 2 17749400290561493532", "25 1 17985266274605139244", "2748010 2 18193008027812061823", "3071541 12 17474670547035867669", "3091708 16 9273181541897414881", "43471831 8 18261106353002799946", "5104073 3 18342172272351529472", "559249 180 18262796251678920778", "573450 72 18188196651049663506", "6049 1 18059582429215161976", "69090 78 17988640839110395511", "7364860 26 17546442280792823597", "7615 1 17604151523161529884", "77492 1 17313101964804644164", "81228 2 18263364840359386177", "84936 182 17621874288796556769", "8809292 202 18342745096128892666", "9709674 26 18344149193963254294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33402, 10, -2 }, { 683, 10, -2 }, { 29, 10, -1 }, { 84, 10, -2 }, { 587, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { 58, 10, -2 }, { 3, 10, -2 }, { -423, 10, -2 }, { 2, 10, -2 }, { 68, 10, -2 }, { 0, 10, 0 }, { 78, 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 { 745753, 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 { 1765, 10, -1 } } } } }, 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, 5, 2, 3, 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 { "27", "1 -0.57", "10 -0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.59", "15 -0.15", "16 0.16", "17 -0.15", "18 0.15", "19 0.15", "2 0.33", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.06", "25 0.15", "26 0.15", "27 0.15", "3 -0.62", "4 -0.2", "5 -0.05", "6 -0.24", "7 -0.15", "8 0.36", "9 -0.11" } }, { 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 { 2, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "5 2 4 5 6 7 rings", "6 2 4 9 10 11 12 rings", "6 3 8 13 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }