PC-Compounds ::= { { id { id cid 23317128 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { f, f, f, o, o, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h }, charge { { aid 5, value -1 }, { aid 7, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16 }, aid2 { 17, 17, 17, 12, 20, 9, 9, 10, 10, 13, 15, 12, 14, 17, 13, 16, 15, 18, 16, 19 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { -31704, 10, -4 }, { -28467, 10, -4 }, { -31911, 10, -4 }, { -14698, 10, -4 }, { 15117, 10, -4 }, { 15121, 10, -4 }, { 16482, 10, -4 }, { 33356, 10, -4 }, { 12947, 10, -4 }, { 21031, 10, -4 }, { -10725, 10, -4 }, { -5904, 10, -4 }, { 7843, 10, -4 }, { -18, 10, -2 }, { 11947, 10, -4 }, { 16769, 10, -4 }, { -25405, 10, -4 }, { -5699, 10, -4 }, { 27452, 10, -4 }, { -9992, 10, -4 } }, y { { -712, 10, -4 }, { -19238, 10, -4 }, { -766, 10, -4 }, { 20339, 10, -4 }, { 31203, 10, -4 }, { 31197, 10, -4 }, { -34149, 10, -4 }, { -20107, 10, -4 }, { 25545, 10, -4 }, { -22455, 10, -4 }, { -319, 10, -3 }, { 9898, 10, -4 }, { 12269, 10, -4 }, { -13909, 10, -4 }, { -1154, 10, -3 }, { 1549, 10, -4 }, { -5934, 10, -4 }, { -24057, 10, -4 }, { 3622, 10, -4 }, { 28827, 10, -4 } }, z { { -10908, 10, -4 }, { 6, 10, -4 }, { 10836, 10, -4 }, { 12, 10, -4 }, { -10969, 10, -4 }, { 10984, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { 7, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 11, 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 "0163CA8800000001" }, { 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 { 465947, 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 { 4076, 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 18194681694582963940", "10967382 1 18410855468776307042", "11680986 33 18339069407050747225", "12553582 1 18339366236303659799", "13140716 1 18194964281929876194", "14648413 74 18335135419002527203", "14817 1 17334512509518401020", "15042514 8 17689158903037306307", "15309172 13 17760939836782989281", "16945 1 18410574002447397351", "193761 8 18410856538297211653", "19591789 44 17905058301929642686", "19868273 325 18194680358821955846", "20510252 161 17189526478516702152", "20645476 183 17249489942781320132", "20645477 70 18191011491032701591", "20871998 184 17767403478689575767", "21029758 11 18196641909156691837", "21160774 45 17111276976078216047", "21524375 3 17757827110500514216", "2334 1 17761774365855198486", "23402539 116 17621582922636224837", "23419403 2 17392148028915583420", "23530152 11 17834115620960919486", "23552423 10 18339365265946336991", "23557571 272 18055078649341843438", "241688 4 18121778331269022056", "257057 1 18194387905882501846", "2748010 2 18195236733280439942", "3071541 158 18334010571109536244", "3071541 250 18338814328974303198", "3091708 16 9143380916835552402", "352729 6 17185313686513510518", "43471831 8 17977947109224651475", "458136 41 17975436894229757785", "7364860 26 18340766034969683488", "81228 2 17761494686264430090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28872, 10, -2 }, { 415, 10, -2 }, { 379, 10, -2 }, { 78, 10, -2 }, { 22, 10, -1 }, { 116, 10, -2 }, { 0, 10, 0 }, { -216, 10, -2 }, { 0, 10, 0 }, { -326, 10, -2 }, { 0, 10, 0 }, { 17, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61937, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1613, 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 } } } } }, 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 { "20", "1 -0.34", "10 0.91", "11 -0.14", "12 0.08", "13 0.13", "14 -0.15", "15 0.13", "16 -0.15", "17 1.16", "18 0.15", "19 0.15", "2 -0.34", "20 0.45", "3 -0.34", "4 -0.53", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 0.91" } }, { 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 { 3, 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 { "8", "1 4 donor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "6 11 12 13 14 15 16 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 6 } } }