PC-Compounds ::= { { id { id cid 70699977 }, 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 }, element { o, o, 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, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 8, 27, 8, 4, 6, 7, 8, 5, 17, 18, 9, 11, 10, 19, 20, 21, 22, 10, 23, 24, 12, 13, 14, 25, 15, 26, 16, 28, 16, 29, 30 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 8, 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 }, conformers { { x { { 23177, 10, -4 }, { 30113, 10, -4 }, { 22136, 10, -4 }, { 7134, 10, -4 }, { -2367, 10, -4 }, { 25392, 10, -4 }, { 309, 10, -2 }, { 25641, 10, -4 }, { 2113, 10, -4 }, { 15937, 10, -4 }, { -1662, 10, -3 }, { -22532, 10, -4 }, { -24116, 10, -4 }, { -35943, 10, -4 }, { -37526, 10, -4 }, { -4344, 10, -3 }, { 4095, 10, -4 }, { 5663, 10, -4 }, { 35736, 10, -4 }, { 28373, 10, -4 }, { 41532, 10, -4 }, { 29681, 10, -4 }, { -4522, 10, -4 }, { 18535, 10, -4 }, { -16838, 10, -4 }, { -19696, 10, -4 }, { 254, 10, -2 }, { -40546, 10, -4 }, { -43368, 10, -4 }, { -53881, 10, -4 } }, y { { -2289, 10, -3 }, { -6245, 10, -4 }, { -861, 10, -4 }, { -2615, 10, -4 }, { 6049, 10, -4 }, { 13018, 10, -4 }, { -4641, 10, -4 }, { -9949, 10, -4 }, { 17243, 10, -4 }, { 21302, 10, -4 }, { 2038, 10, -4 }, { -421, 10, -4 }, { 724, 10, -4 }, { -4195, 10, -4 }, { -3049, 10, -4 }, { -551, 10, -3 }, { -13117, 10, -4 }, { 24, 10, -4 }, { 16361, 10, -4 }, { -14572, 10, -4 }, { -4834, 10, -4 }, { 2527, 10, -4 }, { 23743, 10, -4 }, { 31199, 10, -4 }, { 5, 10, -2 }, { 2644, 10, -4 }, { -28968, 10, -4 }, { -6121, 10, -4 }, { -4063, 10, -4 }, { -8449, 10, -4 } }, z { { 262, 10, -3 }, { 16564, 10, -4 }, { -5707, 10, -4 }, { -9357, 10, -4 }, { -126, 10, -3 }, { -754, 10, -4 }, { -17696, 10, -4 }, { 5811, 10, -4 }, { 4739, 10, -4 }, { 3895, 10, -4 }, { -513, 10, -4 }, { 1188, 10, -3 }, { -12201, 10, -4 }, { 12583, 10, -4 }, { -11498, 10, -4 }, { 894, 10, -4 }, { -8425, 10, -4 }, { -19929, 10, -4 }, { -877, 10, -4 }, { -21591, 10, -4 }, { -15007, 10, -4 }, { -25901, 10, -4 }, { 10365, 10, -4 }, { 7489, 10, -4 }, { 21097, 10, -4 }, { -21946, 10, -4 }, { 9991, 10, -4 }, { 2223, 10, -3 }, { -20598, 10, -4 }, { 144, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436CBC900000001" }, { 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 { 452507, 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 { 25428, 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 { "11543360 7 16153719751121033751", "12202030 40 17749390399098751747", "12553582 1 18341620286779895847", "12616999 72 17458355164384270494", "12707595 3 18411143527916614726", "12932764 1 18334576875616921591", "13296908 3 18201157663494076373", "13675066 3 17132122338241091735", "13705890 14 17240484706162609084", "14144814 61 17703795850986890053", "14252887 29 18060142033336104190", "15375462 189 18413113848453490046", "16945 1 18411699889501071164", "18186145 218 18410578405137054981", "19049666 15 18113889434424981925", "19422 9 17346610698284062805", "20279233 1 17967810600122765881", "20281407 28 17968103048883212609", "20281475 54 18260836990281619963", "20361792 2 18343021068915049661", "20559304 39 17275109465419361881", "20645476 183 12107790718063373257", "20645477 70 18343016718381970599", "21501925 9 18272922826019861889", "21524375 3 17551501571948269000", "21730867 7 18114183081101385720", "22169311 21 17894908576981032067", "2255824 54 18341055228066214532", "22802520 49 17967803917153997909", "23559900 14 16950272997162252094", "4175511 335 18113341894845776478", "474 4 17557696164355552928", "5161694 15 17531798065953675983", "5262128 65 16081666486178207478", "5374978 207 15769775762864646291", "7364860 26 17489308645973864208", "74978 22 18271811271556943607", "77492 1 17489873777833663573", "81228 2 17980763735956322088", "81539 233 18191023615419488068" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 711, 10, -2 }, { 161, 10, -2 }, { 143, 10, -2 }, { 513, 10, -2 }, { 39, 10, -2 }, { -9, 10, -2 }, { -202, 10, -2 }, { -28, 10, -2 }, { -157, 10, -2 }, { -16, 10, -2 }, { -13, 10, -2 }, { -37, 10, -2 }, { -28, 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 { 682126, 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 { 1736, 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, 3, 7, 2, 6, 8, 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 { "24", "1 -0.65", "10 -0.15", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "19 0.15", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.5", "28 0.15", "29 0.15", "3 0.2", "30 0.15", "4 0.14", "5 -0.17", "6 -0.29", "8 0.66", "9 -0.15" } }, { 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 { 24, 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 8 anion", "6 11 12 13 14 15 16 rings", "6 3 4 5 6 9 10 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }