PC-Compounds ::= { { id { id cid 71117451 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 18, 8, 5, 7, 9, 6, 8, 12, 6, 21, 22, 23, 24, 8, 10, 11, 25, 11, 26, 13, 27, 28, 29, 14, 15, 16, 17, 18, 30, 19, 31, 20, 20, 32, 33 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, triple, single, double, single, single, single, double, single, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 62004, 10, -4 }, { -41762, 10, -4 }, { -26927, 10, -4 }, { -51924, 10, -4 }, { -3858, 10, -3 }, { -50178, 10, -4 }, { -28095, 10, -4 }, { -40857, 10, -4 }, { -13847, 10, -4 }, { -15225, 10, -4 }, { -6272, 10, -4 }, { -65356, 10, -4 }, { 7949, 10, -4 }, { 19953, 10, -4 }, { 34247, 10, -4 }, { 41297, 10, -4 }, { 41138, 10, -4 }, { 55235, 10, -4 }, { 55076, 10, -4 }, { 62126, 10, -4 }, { -40945, 10, -4 }, { -36056, 10, -4 }, { -59434, 10, -4 }, { -4843, 10, -3 }, { -11012, 10, -4 }, { -12605, 10, -4 }, { -6859, 10, -3 }, { -65649, 10, -4 }, { -72087, 10, -4 }, { 36073, 10, -4 }, { 35786, 10, -4 }, { 60442, 10, -4 }, { 72977, 10, -4 } }, y { { 16034, 10, -4 }, { 20481, 10, -4 }, { -9838, 10, -4 }, { 2528, 10, -4 }, { -17994, 10, -4 }, { -9156, 10, -4 }, { 3072, 10, -4 }, { 9641, 10, -4 }, { -13498, 10, -4 }, { 7681, 10, -4 }, { -2729, 10, -4 }, { 7996, 10, -4 }, { -2436, 10, -4 }, { -2186, 10, -4 }, { -189, 10, -3 }, { 7104, 10, -4 }, { -10595, 10, -4 }, { 7397, 10, -4 }, { -10305, 10, -4 }, { -1307, 10, -4 }, { -23238, 10, -4 }, { -2533, 10, -3 }, { -15013, 10, -4 }, { -5296, 10, -4 }, { -23356, 10, -4 }, { 17522, 10, -4 }, { 11386, 10, -4 }, { 16436, 10, -4 }, { 169, 10, -4 }, { 13953, 10, -4 }, { -17664, 10, -4 }, { -17081, 10, -4 }, { -1078, 10, -4 } }, z { { -135, 10, -2 }, { 9788, 10, -4 }, { -2584, 10, -4 }, { -971, 10, -4 }, { -5301, 10, -4 }, { -9707, 10, -4 }, { 1965, 10, -4 }, { 4049, 10, -4 }, { -3639, 10, -4 }, { 4043, 10, -4 }, { 439, 10, -4 }, { 16, 10, -3 }, { 895, 10, -4 }, { 1278, 10, -4 }, { 1733, 10, -4 }, { -6266, 10, -4 }, { 10179, 10, -4 }, { -5818, 10, -4 }, { 10626, 10, -4 }, { 263, 10, -3 }, { 4027, 10, -4 }, { -13019, 10, -4 }, { -9814, 10, -4 }, { -19822, 10, -4 }, { -7088, 10, -4 }, { 7703, 10, -4 }, { -9723, 10, -4 }, { 7098, 10, -4 }, { 3769, 10, -4 }, { -12901, 10, -4 }, { 16475, 10, -4 }, { 17201, 10, -4 }, { 2977, 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 "043D2A8B00000001" }, { 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 { 274906, 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 { 25473, 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 17912354631818643103", "10595046 47 18408321107675644442", "10638233 991 18260834825602694564", "10912923 1 18334009497694798794", "11315181 36 18411980282014057097", "12107183 9 17688867536713723866", "12236239 1 18260546731695914231", "12390115 104 17416980435053223545", "12596602 18 17749112201050310465", "13167372 99 18114741538746206660", "13288520 33 18060134375989807175", "13533116 47 17822004269149046098", "1420 363 15913329108603281614", "14251764 18 18410574003080568975", "14528608 73 18410012182634903460", "15183329 4 18343586239445761992", "15348495 7 14562824290849031524", "17834072 33 18409164433115176146", "17844677 252 17561362911337921528", "18927931 339 17845931927123734255", "19489759 90 17917990572958949491", "20281389 69 18335417954520090568", "21033648 29 16009296704026404636", "21267235 1 18129941304264985007", "220451 1 18409729564595784610", "22224240 67 15936412243454284953", "2297311 6 17489874855828172505", "2303208 19 16200156521013902030", "23081809 10 18408880750325029662", "23402539 116 18273206508899809295", "23536379 177 18259982660750689154", "23559900 14 17917137407775840273", "29717793 49 18412547605183390534", "300161 21 18334009506274066690", "3004659 81 18341614768612395506", "335352 9 18273491283245093381", "34797466 226 17060061497107960168", "3545911 37 17988925552444630051", "397830 11 15286223798457943220", "4073 2 17676775370130695866", "4214541 1 18343017791791549801", "5104073 3 17822291340483766584", "542803 24 18335138696125903458", "59755656 215 16559037073370192278", "59755656 520 17530963592442072979", "6327066 14 18048593725846691421", "67856867 119 18339078319039405668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38849, 10, -2 }, { 1782, 10, -2 }, { 15, 10, -1 }, { 95, 10, -2 }, { 732, 10, -2 }, { 4, 10, -2 }, { -3, 10, -2 }, { 319, 10, -2 }, { -113, 10, -2 }, { -97, 10, -2 }, { -4, 10, -2 }, { 72, 10, -2 }, { 7, 10, -2 }, { -219, 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 { 846529, 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 { 2131, 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 } } } } }, 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 { "26", "1 -0.19", "10 -0.15", "11 0.02", "12 0.3", "13 -0.02", "14 -0.07", "15 0.07", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.57", "20 -0.15", "25 0.15", "26 0.15", "3 0.05", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.66", "5 0.26", "6 0.3", "7 -0.24", "8 0.71", "9 -0.3" } }, { 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 { 6, 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 2 acceptor", "1 3 cation", "5 3 7 9 10 11 rings", "6 15 16 17 18 19 20 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 20, 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 } } }