PC-Compounds ::= { { id { id cid 54677797 }, 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 }, element { o, o, o, n, n, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 9, 32, 11, 13, 8, 11, 23, 10, 13, 24, 8, 9, 14, 9, 11, 13, 15, 12, 19, 20, 18, 21, 22, 16, 25, 17, 26, 17, 27, 28, 29, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, 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, 28, 29, 30, 31, 32 }, conformers { { x { { 102, 10, -3 }, { -7237, 10, -4 }, { -23317, 10, -4 }, { 13794, 10, -4 }, { -25035, 10, -4 }, { 18424, 10, -4 }, { -4327, 10, -4 }, { 22844, 10, -4 }, { 4255, 10, -4 }, { -38995, 10, -4 }, { 496, 10, -4 }, { -48149, 10, -4 }, { -18509, 10, -4 }, { 27725, 10, -4 }, { 36165, 10, -4 }, { 41048, 10, -4 }, { 45262, 10, -4 }, { -45464, 10, -4 }, { -41609, 10, -4 }, { -40181, 10, -4 }, { -58567, 10, -4 }, { -46965, 10, -4 }, { 17269, 10, -4 }, { -20014, 10, -4 }, { 24812, 10, -4 }, { 39531, 10, -4 }, { 48131, 10, -4 }, { 55618, 10, -4 }, { -35416, 10, -4 }, { -46466, 10, -4 }, { -52642, 10, -4 }, { -8378, 10, -4 } }, y { { 20834, 10, -4 }, { -26114, 10, -4 }, { -6487, 10, -4 }, { -17935, 10, -4 }, { 7809, 10, -4 }, { 5674, 10, -4 }, { -2693, 10, -4 }, { -7249, 10, -4 }, { 7719, 10, -4 }, { 11286, 10, -4 }, { -16546, 10, -4 }, { 1767, 10, -4 }, { -771, 10, -4 }, { 16169, 10, -4 }, { -9734, 10, -4 }, { 13734, 10, -4 }, { 797, 10, -4 }, { 1737, 10, -4 }, { 11197, 10, -4 }, { 2153, 10, -3 }, { 4688, 10, -4 }, { -8433, 10, -4 }, { -27218, 10, -4 }, { 1183, 10, -3 }, { 264, 10, -2 }, { -19801, 10, -4 }, { 21962, 10, -4 }, { -107, 10, -3 }, { -1962, 10, -4 }, { 11803, 10, -4 }, { -4775, 10, -4 }, { 21298, 10, -4 } }, z { { -711, 10, -3 }, { -1759, 10, -4 }, { -17999, 10, -4 }, { 1836, 10, -4 }, { 342, 10, -4 }, { -743, 10, -4 }, { -4706, 10, -4 }, { 2276, 10, -4 }, { -4333, 10, -4 }, { -1078, 10, -4 }, { -145, 10, -3 }, { 6527, 10, -4 }, { -8278, 10, -4 }, { -217, 10, -4 }, { 5736, 10, -4 }, { 3238, 10, -4 }, { 621, 10, -3 }, { 21509, 10, -4 }, { -11716, 10, -4 }, { 2607, 10, -4 }, { 4777, 10, -4 }, { 2684, 10, -4 }, { 4073, 10, -4 }, { 8209, 10, -4 }, { -2471, 10, -4 }, { 8069, 10, -4 }, { 3604, 10, -4 }, { 8891, 10, -4 }, { 23776, 10, -4 }, { 25692, 10, -4 }, { 26599, 10, -4 }, { -953, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342512500000001" }, { 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 { 399581, 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 { 40622, 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 { "10493431 412 18338515347721566824", "10967382 1 18336816529595363966", "11045977 3 17894634734013474651", "11132069 177 18271791415928389364", "12236239 1 17989199340031098901", "12251169 10 18334575754345613905", "12390115 104 17979646954840087728", "12788726 201 17414421007558304407", "12916748 109 15913332390490954945", "13140716 1 18263353837017281226", "13583140 156 16371545073373119212", "13675066 3 18333447621135223589", "14252887 29 18334864870121995802", "15209294 21 18131914866626105321", "15295992 7 17988359394139966424", "15309172 13 18335695031449900455", "16945 1 18262782000776563254", "18186145 218 18340758291486585940", "18769570 83 15482670139420547762", "18785283 64 17387707225810668252", "20261772 1 18409168826576517769", "204376 136 18413392042412848707", "20739085 24 18263377909845154148", "21637258 2 14996272614068650104", "22854114 59 18408045104534722281", "23184049 59 18335137587739550076", "2334 1 18046334503985750166", "23402539 116 18272638065430060884", "23557571 272 15194991812774393039", "23559900 14 16299223493449778154", "2748010 2 17760909767938561110", "5104073 3 18192698150654291560", "58807428 26 18262783147559432922", "602551 16 15864076485200146001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34286, 10, -2 }, { 899, 10, -2 }, { 192, 10, -2 }, { 118, 10, -2 }, { 425, 10, -2 }, { 55, 10, -2 }, { 25, 10, -2 }, { -242, 10, -2 }, { 414, 10, -2 }, { -75, 10, -2 }, { -2, 10, -1 }, { 151, 10, -2 }, { 2, 10, -2 }, { -29, 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 { 730293, 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 { 1896, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 4, 18, 5, 17, 15, 7, 2, 16, 13, 9, 8, 3, 10, 14, 6, 11 } } } } }, 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 { "23", "1 -0.53", "10 0.3", "11 0.62", "13 0.62", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "23 0.37", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.45", "4 -0.55", "5 -0.73", "6 0.03", "7 0.03", "8 0.12", "9 0.05" } }, { 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 { 4, 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 1 donor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 6 7 8 9 11 rings", "6 6 8 14 15 16 17 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 36 } } }