PC-Compounds ::= { { id { id cid 73265386 }, 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 { o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18 }, aid2 { 14, 15, 11, 27, 13, 28, 15, 29, 16, 30, 17, 10, 12, 17, 26, 10, 17, 18, 12, 13, 19, 15, 20, 14, 21, 16, 22, 23, 24, 25, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 15, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 4, bottom 12, below 23, 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, 30, 31, 32, 33 }, conformers { { x { { -20167, 10, -4 }, { 272, 10, -4 }, { -9178, 10, -4 }, { -7099, 10, -4 }, { -46709, 10, -4 }, { 2425, 10, -3 }, { 34972, 10, -4 }, { 799, 10, -3 }, { 30322, 10, -4 }, { 25854, 10, -4 }, { -9426, 10, -4 }, { -2709, 10, -4 }, { -17858, 10, -4 }, { -27423, 10, -4 }, { -13341, 10, -4 }, { -35212, 10, -4 }, { 21074, 10, -4 }, { 44389, 10, -4 }, { -16092, 10, -4 }, { 1822, 10, -4 }, { -23496, 10, -4 }, { -34546, 10, -4 }, { -20651, 10, -4 }, { -3862, 10, -3 }, { -29248, 10, -4 }, { 544, 10, -3 }, { -4435, 10, -4 }, { -3056, 10, -4 }, { -13881, 10, -4 }, { -51533, 10, -4 }, { 47102, 10, -4 }, { 46356, 10, -4 }, { 50466, 10, -4 } }, y { { -5598, 10, -4 }, { 21979, 10, -4 }, { -4093, 10, -4 }, { -316, 10, -4 }, { -14646, 10, -4 }, { 182, 10, -2 }, { -26053, 10, -4 }, { 2012, 10, -4 }, { -39, 10, -2 }, { -18112, 10, -4 }, { 16531, 10, -4 }, { 11307, 10, -4 }, { 5737, 10, -4 }, { -719, 10, -4 }, { 4783, 10, -4 }, { -12469, 10, -4 }, { 6278, 10, -4 }, { -922, 10, -4 }, { 24777, 10, -4 }, { 19712, 10, -4 }, { 10096, 10, -4 }, { 6837, 10, -4 }, { 1232, 10, -3 }, { -10276, 10, -4 }, { -2165, 10, -3 }, { -7699, 10, -4 }, { 25181, 10, -4 }, { 514, 10, -4 }, { -568, 10, -4 }, { -22136, 10, -4 }, { -4269, 10, -4 }, { 9803, 10, -4 }, { -614, 10, -3 } }, z { { -9087, 10, -4 }, { 14392, 10, -4 }, { 18067, 10, -4 }, { -27921, 10, -4 }, { 102, 10, -4 }, { -281, 10, -3 }, { 3836, 10, -4 }, { -4241, 10, -4 }, { 625, 10, -4 }, { 1281, 10, -4 }, { 5531, 10, -4 }, { -7232, 10, -4 }, { 12432, 10, -4 }, { 2295, 10, -4 }, { -1617, 10, -3 }, { 8083, 10, -4 }, { -219, 10, -3 }, { 3008, 10, -4 }, { 2684, 10, -4 }, { -12636, 10, -4 }, { 20759, 10, -4 }, { -1291, 10, -4 }, { -19367, 10, -4 }, { 1825, 10, -3 }, { 8122, 10, -4 }, { -2842, 10, -4 }, { 22275, 10, -4 }, { 24055, 10, -4 }, { -34883, 10, -4 }, { 3998, 10, -4 }, { 13066, 10, -4 }, { 2241, 10, -4 }, { -4445, 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 "045DF0EA00000001" }, { 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 { 389573, 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 { 60961, 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 { "11127187 94 14996580498440431073", "11132069 177 15051740806689305141", "11578080 2 17271969238926001801", "12202030 40 17895473618599370294", "12251169 10 16702305684442070040", "12617007 42 16298669516067887519", "13024252 1 11746947468489464989", "13764800 53 14405179573564728522", "15375462 189 18131064982618356204", "15375462 478 18201725019952158829", "16945 1 17897185708311628785", "18186145 218 13479134644086558357", "187816 3 14418129638622748909", "200 152 18410008849260123298", "22112679 90 16987707064483711540", "22620623 9 17240752944451281111", "23402539 116 15936680519279095902", "23526113 38 18043782395315485765", "23557571 272 17095515218921547036", "23559900 14 18115307907298494544", "27216 239 12174458501654260846", "2748010 2 13842256150494325981", "3060560 45 16155099715993101459", "3286 77 18334012825904075796", "347723 3 15357688700273258957", "4072396 5 17346324774164312319", "465052 167 17773607207526350487", "5262128 65 16226062084363552310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3144, 10, -1 }, { 677, 10, -2 }, { 198, 10, -2 }, { 161, 10, -2 }, { 217, 10, -2 }, { 48, 10, -2 }, { 76, 10, -2 }, { 445, 10, -2 }, { -94, 10, -2 }, { 99, 10, -2 }, { -48, 10, -2 }, { -94, 10, -2 }, { -35, 10, -2 }, { -5, 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 { 626975, 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 { 182, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 27, 10, 58, 53, 45, 51, 60, 28, 25, 14, 16, 55, 38, 3, 44, 33, 24, 57, 48, 15, 2, 47, 50, 30, 54, 31, 36, 56, 6, 59, 42, 5, 46, 49, 20, 26, 23, 13, 22, 17, 52, 18, 35, 8, 43, 32, 34, 39, 21, 11, 19, 9, 41, 40, 7, 4, 37, 12, 29 } } } } }, 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 -0.56", "10 -0.02", "11 0.28", "12 0.3", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.69", "18 0.3", "2 -0.68", "26 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.16", "8 -0.73", "9 -0.18" } }, { 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 { 62, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 donor", "6 1 11 12 13 14 15 rings" } } }, count { heavy-atom 18, 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 } } }