PC-Compounds ::= { { id { id cid 69713782 }, 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 }, element { f, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18 }, aid2 { 15, 12, 13, 34, 7, 8, 12, 6, 7, 19, 20, 9, 10, 21, 22, 23, 11, 14, 24, 25, 26, 27, 28, 29, 13, 16, 15, 15, 17, 30, 18, 31, 18, 32, 33 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 21571, 10, -4 }, { -3943, 10, -4 }, { 37859, 10, -4 }, { -2758, 10, -4 }, { -25368, 10, -4 }, { -40312, 10, -4 }, { -16842, 10, -4 }, { 5335, 10, -4 }, { -46428, 10, -4 }, { -48179, 10, -4 }, { 18944, 10, -4 }, { 243, 10, -3 }, { 24527, 10, -4 }, { 36, 10, -4 }, { 16747, 10, -4 }, { 26885, 10, -4 }, { 8046, 10, -4 }, { 21452, 10, -4 }, { -24439, 10, -4 }, { -21501, 10, -4 }, { -41186, 10, -4 }, { -17764, 10, -4 }, { -20513, 10, -4 }, { -57253, 10, -4 }, { -4234, 10, -3 }, { -44721, 10, -4 }, { -58686, 10, -4 }, { -44052, 10, -4 }, { -47808, 10, -4 }, { -10279, 10, -4 }, { 3741, 10, -3 }, { 3798, 10, -4 }, { 27692, 10, -4 }, { 40072, 10, -4 } }, y { { 30648, 10, -4 }, { 27844, 10, -4 }, { 8338, 10, -4 }, { 4522, 10, -4 }, { -1684, 10, -4 }, { -3737, 10, -4 }, { 3025, 10, -4 }, { -726, 10, -3 }, { 9455, 10, -4 }, { -8999, 10, -4 }, { -5945, 10, -4 }, { 17375, 10, -4 }, { 7456, 10, -4 }, { -20147, 10, -4 }, { 1818, 10, -3 }, { -17448, 10, -4 }, { -31483, 10, -4 }, { -3014, 10, -3 }, { 5671, 10, -4 }, { -11013, 10, -4 }, { -11104, 10, -4 }, { -3653, 10, -4 }, { 12736, 10, -4 }, { 8416, 10, -4 }, { 12525, 10, -4 }, { 17525, 10, -4 }, { -10637, 10, -4 }, { -18545, 10, -4 }, { -1951, 10, -4 }, { -2189, 10, -3 }, { -16718, 10, -4 }, { -41361, 10, -4 }, { -38953, 10, -4 }, { 17766, 10, -4 } }, z { { 2885, 10, -4 }, { -3556, 10, -4 }, { 5935, 10, -4 }, { -4288, 10, -4 }, { 3915, 10, -4 }, { 727, 10, -4 }, { -7844, 10, -4 }, { -2799, 10, -4 }, { -407, 10, -3 }, { 12738, 10, -4 }, { 628, 10, -4 }, { -2437, 10, -4 }, { 2598, 10, -4 }, { -4674, 10, -4 }, { 1144, 10, -4 }, { 2092, 10, -4 }, { -3187, 10, -4 }, { 193, 10, -4 }, { 12029, 10, -4 }, { 814, 10, -3 }, { -7358, 10, -4 }, { -16488, 10, -4 }, { -11316, 10, -4 }, { -5423, 10, -4 }, { -13742, 10, -4 }, { 3138, 10, -4 }, { 10125, 10, -4 }, { 16166, 10, -4 }, { 21113, 10, -4 }, { -755, 10, -3 }, { 4728, 10, -4 }, { -4727, 10, -4 }, { 134, 10, -3 }, { 6897, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0427BF7600000001" }, { 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 { 430343, 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 { 25395, 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 { "10411042 1 17907576930512878886", "10493431 412 18124310764504751832", "10967382 1 18411414003709089518", "10980938 120 18411419531316103711", "11067466 332 18261685813036697750", "11471102 20 18411411787489932757", "11471102 22 18336272305340696185", "116883 192 18050847711154307477", "12390115 104 17620770808650745120", "12553582 1 18268705013485264727", "13140716 1 18194671803742857760", "14178342 30 17402876212981860448", "14251717 144 18411694405123350271", "14790565 3 18337962302116535988", "15442244 35 18125161529012269481", "15502708 68 18339922713983316071", "16945 1 18339345444893864084", "193761 8 17979348660533510428", "19591789 44 18265898145309661054", "20645477 70 18336817624865018975", "20739085 24 18337686221254011592", "21041028 32 18197776600840353912", "21197605 99 17976834404260163811", "221490 88 18264774263784434687", "22182313 1 18195510524998579572", "2334 1 17761762263059403588", "23419403 2 17897421931497007238", "23559900 14 18263359201014663293", "2748010 2 18123732176807163596", "3060560 45 18343304773106472150", "3091708 16 9327797612589760626", "31174 14 18409448059675518271", "33824 294 18410291423748734587", "5104073 3 18337394847147518947", "58807428 26 18195787765190167378", "6443956 14 18265617580776281349", "7364860 26 18412544280008284647", "81228 2 17044562454273319822", "8272917 22 18341616997251470693", "8809292 202 17114380343220900966", "9709674 26 18335420137128010623" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34644, 10, -2 }, { 707, 10, -2 }, { 343, 10, -2 }, { 81, 10, -2 }, { 99, 10, -1 }, { 1, 10, -1 }, { 7, 10, -2 }, { 65, 10, -2 }, { 179, 10, -2 }, { -305, 10, -2 }, { -13, 10, -2 }, { 48, 10, -2 }, { 1, 10, -1 }, { 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 { 731694, 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 { 1951, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 8, 2, 5, 4, 6, 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 { "19", "1 -0.15", "11 0.03", "12 0.62", "13 0.05", "14 -0.15", "15 0.16", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.48", "7 0.3", "8 0.12" } }, { 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 { "5", "1 2 acceptor", "1 3 donor", "3 6 9 10 hydrophobe", "6 4 8 11 12 13 15 rings", "6 8 11 14 16 17 18 rings" } } }, count { heavy-atom 18, 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 3 } } }