PC-Compounds ::= { { id { id cid 71065127 }, 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 }, element { f, o, o, o, o, o, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 10, 11, 12, 9, 24, 12, 25, 13, 26, 14, 8, 14, 23, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 12, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 4, bottom 8, below 20, 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 }, conformers { { x { { 5644, 10, -4 }, { 13324, 10, -4 }, { 2429, 10, -4 }, { -2326, 10, -4 }, { 39802, 10, -4 }, { -35899, 10, -4 }, { -15297, 10, -4 }, { -7696, 10, -4 }, { -1795, 10, -4 }, { 10234, 10, -4 }, { 20097, 10, -4 }, { 3413, 10, -4 }, { 30986, 10, -4 }, { -2878, 10, -3 }, { -34135, 10, -4 }, { -14647, 10, -4 }, { -9385, 10, -4 }, { 15415, 10, -4 }, { 24829, 10, -4 }, { 8145, 10, -4 }, { 36675, 10, -4 }, { 2673, 10, -3 }, { -10272, 10, -4 }, { -5378, 10, -4 }, { 3619, 10, -4 }, { 46649, 10, -4 }, { -30883, 10, -4 }, { -45067, 10, -4 }, { -30504, 10, -4 } }, y { { -11996, 10, -4 }, { 10228, 10, -4 }, { -18615, 10, -4 }, { 23608, 10, -4 }, { 9178, 10, -4 }, { -4327, 10, -4 }, { 4182, 10, -4 }, { 416, 10, -4 }, { -13645, 10, -4 }, { -13639, 10, -4 }, { -2367, 10, -4 }, { 10608, 10, -4 }, { -132, 10, -3 }, { 1457, 10, -4 }, { 623, 10, -3 }, { 499, 10, -4 }, { -20548, 10, -4 }, { -23286, 10, -4 }, { -4046, 10, -4 }, { 8349, 10, -4 }, { -10638, 10, -4 }, { 1135, 10, -4 }, { 8477, 10, -4 }, { -18878, 10, -4 }, { 28909, 10, -4 }, { 9647, 10, -4 }, { 16491, 10, -4 }, { 6002, 10, -4 }, { -317, 10, -4 } }, z { { 15576, 10, -4 }, { -898, 10, -4 }, { -19259, 10, -4 }, { -12241, 10, -4 }, { 6675, 10, -4 }, { -3221, 10, -4 }, { 3482, 10, -4 }, { -8258, 10, -4 }, { -6574, 10, -4 }, { 2842, 10, -4 }, { -339, 10, -4 }, { -11168, 10, -4 }, { 10254, 10, -4 }, { 4947, 10, -4 }, { 1818, 10, -3 }, { -16753, 10, -4 }, { -271, 10, -3 }, { 2465, 10, -4 }, { -10102, 10, -4 }, { -20809, 10, -4 }, { 11008, 10, -4 }, { 20041, 10, -4 }, { 112, 10, -2 }, { -2505, 10, -3 }, { -17816, 10, -4 }, { 13564, 10, -4 }, { 20124, 10, -4 }, { 18024, 10, -4 }, { 26149, 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 "043C5E2700000001" }, { 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 { 254614, 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 { 50798, 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 { "10219947 1 18260267455747597481", "10922049 32 16630529552590779662", "11132069 177 18260263075086755474", "11471102 22 18113341898824109193", "11769659 78 14345794963275245432", "12138202 97 15051729823962057533", "12423570 1 8019481958015555294", "124424 183 17168136841424291421", "12491281 212 17917428782520058698", "13549 16 12535632669546377592", "13705890 14 12613048209294741640", "13839132 238 16845580794331879477", "14617773 55 17837203045237509230", "14943859 89 15626215832112906258", "15775835 57 16917072131381297723", "16945 1 18334018289107647214", "17844478 74 18114456765292264552", "18186145 218 16056333768460143450", "19010151 120 18260539065543177351", "201361 129 17131282233478542483", "20379382 53 17343509899173449431", "20653085 51 14404606783862376754", "20711983 171 16988562381397729833", "23382010 3 10735575982508589137", "25 1 12391522978997102729", "2748010 2 18048018685015889220", "276578 36 17632302250241904170", "305870 269 17560528308771213015", "3250762 1 17688584970493390788", "430814 3 17275096193880512470", "528862 383 17241618392977314372", "568465 68 16950287316588427131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 26709, 10, -2 }, { 514, 10, -2 }, { 167, 10, -2 }, { 155, 10, -2 }, { 108, 10, -2 }, { 13, 10, -2 }, { 5, 10, -2 }, { -146, 10, -2 }, { 285, 10, -2 }, { -31, 10, -2 }, { -72, 10, -2 }, { 28, 10, -2 }, { -9, 10, -2 }, { -26, 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 { 53522, 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 { 1563, 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, 63, 53, 4, 12, 48, 43, 64, 56, 14, 52, 45, 37, 36, 61, 35, 39, 24, 11, 20, 55, 44, 49, 46, 21, 50, 30, 26, 65, 17, 25, 59, 41, 42, 33, 23, 19, 22, 51, 15, 34, 60, 58, 38, 62, 29, 31, 3, 40, 57, 27, 5, 28, 10, 47, 13, 2, 9, 8, 54, 6, 32, 16, 7, 18 } } } } }, 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 -0.34", "10 0.34", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.56", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { 42, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }