PC-Compounds ::= { { id { id cid 60193974 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { s, o, o, o, n, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 29, 29, 30, 31, 31, 31 }, aid2 { 25, 29, 17, 23, 52, 28, 31, 10, 11, 21, 12, 14, 17, 15, 22, 46, 25, 30, 10, 11, 12, 13, 32, 33, 34, 35, 36, 37, 15, 18, 15, 23, 38, 17, 19, 20, 39, 22, 24, 20, 40, 41, 42, 43, 25, 44, 45, 26, 47, 48, 27, 49, 28, 50, 28, 51, 30, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 23, bottom 15, below 38, parity counterclockwise, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 51614, 10, -4 }, { -30698, 10, -4 }, { -44623, 10, -4 }, { 19214, 10, -4 }, { 17055, 10, -4 }, { 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{ -25488, 10, -4 }, { -35325, 10, -4 }, { 1679, 10, -3 }, { 54309, 10, -4 }, { -16386, 10, -4 }, { -1315, 10, -3 }, { 22844, 10, -4 }, { -22982, 10, -4 }, { -10105, 10, -4 }, { -17535, 10, -4 }, { -13963, 10, -4 }, { -16745, 10, -4 }, { 5086, 10, -4 }, { 1232, 10, -4 }, { 9399, 10, -4 }, { -19412, 10, -4 }, { -23383, 10, -4 }, { 16145, 10, -4 }, { -28309, 10, -4 }, { -15113, 10, -4 }, { -27415, 10, -4 }, { 27232, 10, -4 }, { 5009, 10, -4 }, { 18213, 10, -4 }, { -25187, 10, -4 }, { 4014, 10, -3 }, { 31075, 10, -4 }, { 41868, 10, -4 }, { -22404, 10, -4 }, { -21393, 10, -4 }, { 64952, 10, -4 }, { -12479, 10, -4 }, { -27821, 10, -4 }, { -22948, 10, -4 }, { -6172, 10, -4 }, { -27618, 10, -4 }, { -13108, 10, -4 }, { 3062, 10, -4 }, { -14566, 10, -4 }, { -29204, 10, -4 }, { -37256, 10, -4 }, { -15237, 10, -4 }, { -7145, 10, -4 }, { -29092, 10, -4 }, { -36706, 10, -4 }, { 28736, 10, -4 }, { 6737, 10, -4 }, { -2853, 10, -4 }, { 1003, 10, -3 }, { 48117, 10, -4 }, { 32564, 10, -4 }, { 18989, 10, -4 }, { -21514, 10, -4 }, { -19482, 10, -4 }, { 74095, 10, -4 }, { 66561, 10, -4 }, { 6348, 10, -3 } }, z { { -14186, 10, -4 }, { 216, 10, -4 }, { 16017, 10, -4 }, { -6519, 10, -4 }, { -1804, 10, -4 }, { 5673, 10, -4 }, { 1052, 10, -4 }, { 10379, 10, -4 }, { 5759, 10, -4 }, { -6901, 10, -4 }, { 11808, 10, -4 }, { 12945, 10, -4 }, { 351, 10, -3 }, { 5501, 10, -4 }, { 3484, 10, -4 }, { -7635, 10, -4 }, { -202, 10, -4 }, { 1048, 10, -4 }, { -18578, 10, -4 }, { -21964, 10, -4 }, { -5558, 10, -4 }, { -428, 10, -4 }, { 18388, 10, -4 }, { -196, 10, -4 }, { -1852, 10, -4 }, { -3001, 10, -4 }, { -2769, 10, -4 }, { -4136, 10, -4 }, { -2322, 10, -4 }, { 10091, 10, -4 }, { -7821, 10, -4 }, { -16469, 10, -4 }, { -7841, 10, -4 }, { 18118, 10, -4 }, { 17391, 10, -4 }, { 13414, 10, -4 }, { 23246, 10, -4 }, { -3035, 10, -4 }, { -1576, 10, -4 }, { -1973, 10, -3 }, { -21234, 10, -4 }, { -26634, 10, -4 }, { -25377, 10, -4 }, { -1638, 10, -3 }, { -773, 10, -4 }, { 431, 10, -4 }, { 26724, 10, -4 }, { 2131, 10, -3 }, { 816, 10, -4 }, { -3978, 10, -4 }, { -3673, 10, -4 }, { 24295, 10, -4 }, { -4898, 10, -4 }, { 19336, 10, -4 }, { -9716, 10, -4 }, { 1465, 10, -4 }, { -16442, 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 "03967CB600000001" }, { 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 { 86893, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66156, 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 { "10290309 65 17547858451917605330", "10369192 42 17271973706487964978", "10411042 1 18409449180715093858", "10940486 97 18272653411770052965", "1100329 8 18336838502321041963", "11477941 20 18341062813727513854", "11488393 25 18120936371845842323", "12788726 201 17972050141219408226", "13009979 54 18060140959779293243", "13140716 1 18337404785111348715", "133893 2 18265908032276858347", "13540713 4 17752198655451248675", "13540713 5 18129675226450358731", "13757389 114 18053672364804996141", "138480 1 18337397136038377016", "14068700 675 18131056161199408599", "14508225 48 18411127026758128959", "14790565 3 17040640484019731432", "15021287 119 18340218418841190027", "15198563 99 18267581317149210070", "15439362 3 18120649390926299293", "15684970 41 18122097335918911194", "15961568 22 18410571817274316970", "16087824 20 18049722920056571501", "16992727 255 17754156606059383917", "17686467 74 18342170082272473994", "17980427 23 18272374165496838423", "21033650 10 17685528380716142086", "2132832 1 18272649073779588419", "21344244 246 18195236952371680342", "21796203 349 17831345745075302601", "21927370 108 18409738334882521883", "23559900 14 18264761228458835107", "23929065 36 18048573960248062994", "25147074 1 18130517426450469715", "255183 313 17839472094067052081", "3380486 145 18194412095322896947", "4280585 95 18339066121263739110", "46194498 28 18048004628058142983", "57527293 21 18058170523220869098", "57527452 28 16055726843001347807", "6669772 16 17691412231769262750", "6700243 42 17842866351298372350" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60428, 10, -2 }, { 1064, 10, -2 }, { 751, 10, -2 }, { 144, 10, -2 }, { 771, 10, -2 }, { 1508, 10, -2 }, { -16, 10, -2 }, { -1518, 10, -2 }, { -163, 10, -2 }, { 341, 10, -2 }, { -294, 10, -2 }, { -133, 10, -2 }, { -78, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1312828, 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 { 3367, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 29, 18, 22, 11, 19, 26, 14, 35, 33, 39, 32, 31, 23, 10, 27, 37, 6, 17, 16, 30, 25, 24, 7, 12, 5, 8, 36, 3, 13, 38, 21, 2, 9, 4, 34, 28, 20, 15 } } } } }, 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 { "42", "1 -0.08", "10 0.21", "11 0.21", "12 0.3", "13 -0.16", "14 0.48", "15 -0.33", "16 -0.1", "17 0.63", "19 -0.2", "2 -0.57", "20 -0.2", "21 0.45", "22 -0.15", "23 0.28", "24 -0.15", "25 0.2", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.11", "3 -0.68", "30 0.08", "31 0.28", "39 0.1", "4 -0.36", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "46 0.27", "49 0.15", "5 -0.69", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "6 -0.66", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { 78, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 5 9 10 11 rings", "5 1 8 25 29 30 rings", "5 7 13 15 18 22 rings", "6 18 22 24 26 27 28 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }