PC-Compounds ::= { { id { id cid 56932096 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 13, 16, 6, 7, 10, 8, 9, 11, 12, 20, 38, 8, 25, 26, 9, 27, 28, 29, 30, 31, 32, 12, 13, 15, 33, 34, 16, 14, 17, 18, 35, 36, 37, 17, 19, 21, 39, 22, 40, 23, 41, 42, 22, 43, 44, 24, 45, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 8179, 10, -4 }, { 22693, 10, -4 }, { -11643, 10, -4 }, { -39986, 10, -4 }, { -3809, 10, -4 }, { -17651, 10, -4 }, { -19771, 10, -4 }, { -31736, 10, -4 }, { -33809, 10, -4 }, { 1261, 10, -4 }, { -53532, 10, -4 }, { 4922, 10, -4 }, { 1147, 10, -3 }, { 25688, 10, -4 }, { -60272, 10, -4 }, { 19311, 10, -4 }, { 29472, 10, -4 }, { 35454, 10, -4 }, { 43037, 10, -4 }, { -619, 10, -4 }, { 48957, 10, -4 }, { 52744, 10, -4 }, { -13338, 10, -4 }, { -17021, 10, -4 }, { -11628, 10, -4 }, { -18074, 10, -4 }, { -20329, 10, -4 }, { -1525, 10, -3 }, { -31122, 10, -4 }, { -35851, 10, -4 }, { -39874, 10, -4 }, { -33355, 10, -4 }, { -53605, 10, -4 }, { -59522, 10, -4 }, { -59165, 10, -4 }, { -56516, 10, -4 }, { -71009, 10, -4 }, { -13616, 10, -4 }, { 32756, 10, -4 }, { 46247, 10, -4 }, { 4873, 10, -4 }, { 5252, 10, -4 }, { 56517, 10, -4 }, { 63258, 10, -4 }, { -19873, 10, -4 }, { -26356, 10, -4 }, { -10867, 10, -4 } }, y { { -26315, 10, -4 }, { 23098, 10, -4 }, { -8305, 10, -4 }, { -11199, 10, -4 }, { 18499, 10, -4 }, { -19058, 10, -4 }, { -3579, 10, -4 }, { -15075, 10, -4 }, { 71, 10, -4 }, { -427, 10, -3 }, { -7752, 10, -4 }, { 8195, 10, -4 }, { -14935, 10, -4 }, { -11539, 10, -4 }, { -19511, 10, -4 }, { 11759, 10, -4 }, { 1344, 10, -4 }, { -21365, 10, -4 }, { 4456, 10, -4 }, { 32253, 10, -4 }, { -18242, 10, -4 }, { -5347, 10, -4 }, { 40029, 10, -4 }, { 46787, 10, -4 }, { -21251, 10, -4 }, { -28224, 10, -4 }, { -11477, 10, -4 }, { 5162, 10, -4 }, { -6864, 10, -4 }, { -23799, 10, -4 }, { 2715, 10, -4 }, { 8943, 10, -4 }, { 951, 10, -4 }, { -513, 10, -3 }, { -28761, 10, -4 }, { -21159, 10, -4 }, { -17523, 10, -4 }, { 15884, 10, -4 }, { -31498, 10, -4 }, { 14441, 10, -4 }, { 36716, 10, -4 }, { 33323, 10, -4 }, { -25872, 10, -4 }, { -2921, 10, -4 }, { 40289, 10, -4 }, { 52305, 10, -4 }, { 46937, 10, -4 } }, z { { -6426, 10, -4 }, { 7593, 10, -4 }, { -2833, 10, -4 }, { -2031, 10, -4 }, { 4785, 10, -4 }, { 5049, 10, -4 }, { -14034, 10, -4 }, { 9502, 10, -4 }, { -9171, 10, -4 }, { -992, 10, -4 }, { 2267, 10, -4 }, { 2546, 10, -4 }, { -323, 10, -3 }, { -152, 10, -3 }, { 9131, 10, -4 }, { 4343, 10, -4 }, { 213, 10, -3 }, { -3593, 10, -4 }, { 3722, 10, -4 }, { 2098, 10, -4 }, { -2001, 10, -4 }, { 1652, 10, -4 }, { 977, 10, -4 }, { -9965, 10, -4 }, { 13955, 10, -4 }, { -969, 10, -4 }, { -21633, 10, -4 }, { -18877, 10, -4 }, { 16772, 10, -4 }, { 14672, 10, -4 }, { -17918, 10, -4 }, { -2725, 10, -4 }, { 895, 10, -3 }, { -6541, 10, -4 }, { 3369, 10, -4 }, { 19275, 10, -4 }, { 10067, 10, -4 }, { 5145, 10, -4 }, { -6449, 10, -4 }, { 6567, 10, -4 }, { 10462, 10, -4 }, { -7108, 10, -4 }, { -3612, 10, -4 }, { 289, 10, -3 }, { 9665, 10, -4 }, { -10126, 10, -4 }, { -18892, 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 "0364B70000000001" }, { 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 { 704458, 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 { 50771, 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 { "104564 63 18340762633482406436", "10688039 33 18335141985802041245", "108634 29 18053943948455972908", "10967382 1 18269550701694196960", "11578080 2 13120776398287394695", "12236239 1 17132116874663363815", "12293681 4 18333456447366779443", "12422481 6 17987534619123160801", "12516196 113 18409731793873858267", "12553582 1 18342163484495402918", "12788726 201 18262231127748848456", "13052359 8 17977097955551669056", "13140716 1 18052525858425464490", "13402501 40 18408602569809872039", "13540713 4 18057038013749027014", "138480 1 15168545886314356777", "14363568 33 18193562400558128449", "14790565 3 17401488646566928600", "14866123 147 17905326230421246539", "15081414 286 18266739258767779833", "15419008 47 17895184533663278909", "15885798 251 18410858771658749523", "16945 1 18270955852006444850", "17138139 8 17407633417680724173", "17357779 13 18340756074998786964", "17492 89 18195245508347999406", "1813 80 18200328683181789125", "18785283 64 17975136757989469561", "20739085 24 18340217400300937737", "21041028 32 18411700989303083269", "21049683 271 18191314968467473933", "21236236 1 18270397171018394240", "21267235 1 18342463613053384126", "21279426 13 18266457603075031638", "21285901 2 18130803225942231054", "21478907 32 18339360764583357504", "21641784 216 18261691302221700140", "22182313 1 18129361745271941008", "23175994 123 18409168835483041335", "23558518 356 18117568314284208682", "23559900 14 18265891548815134811", "23845131 108 17471577629771004393", "283562 15 18335701585559509746", "350125 39 18342176648865746216", "352729 6 17696751065355389408", "5104073 3 18127682743940700386", "59554788 170 18341328972365529972", "7164475 11 18337114471419029212", "7495541 125 18261961872234143435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46723, 10, -2 }, { 1025, 10, -2 }, { 438, 10, -2 }, { 93, 10, -2 }, { 306, 10, -2 }, { 701, 10, -2 }, { 11, 10, -2 }, { -811, 10, -2 }, { -142, 10, -2 }, { 259, 10, -2 }, { 38, 10, -2 }, { 56, 10, -2 }, { 2, 10, -2 }, { 147, 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 { 996271, 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 { 2583, 10, -1 } } } } }, 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, 18, 14, 9, 6, 3, 8, 20, 11, 13, 4, 5, 12, 2, 7, 15, 10, 17, 16, 19 } } } } }, 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 { "31", "1 -0.57", "10 0.11", "11 0.27", "12 0.11", "13 0.47", "14 0.09", "16 0.47", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.51", "21 -0.15", "22 -0.15", "23 -0.29", "24 -0.3", "3 -0.84", "38 0.4", "39 0.15", "4 -0.81", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.87", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 cation", "1 4 cation", "1 5 cation", "1 5 donor", "6 10 12 13 14 16 17 rings", "6 14 17 18 19 21 22 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 24, 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 3 } } }