PC-Compounds ::= { { id { id cid 71119168 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 8, 4, 6, 8, 5, 7, 9, 5, 23, 24, 25, 26, 11, 12, 27, 8, 10, 13, 28, 13, 29, 30, 31, 32, 33, 34, 35, 14, 15, 16, 17, 19, 18, 36, 20, 22, 21, 37, 21, 38, 39, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, triple, single, single, double, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -35368, 10, -4 }, { -45371, 10, -4 }, { -20237, 10, -4 }, { -43532, 10, -4 }, { -31805, 10, -4 }, { -58861, 10, -4 }, { -21535, 10, -4 }, { -34363, 10, -4 }, { -7119, 10, -4 }, { -871, 10, -3 }, { -67468, 10, -4 }, { -64997, 10, -4 }, { 348, 10, -4 }, { 14566, 10, -4 }, { 26569, 10, -4 }, { 4086, 10, -3 }, { 47766, 10, -4 }, { 61703, 10, -4 }, { 47891, 10, -4 }, { 68735, 10, -4 }, { 61829, 10, -4 }, { 69102, 10, -4 }, { -41727, 10, -4 }, { -52555, 10, -4 }, { -34059, 10, -4 }, { -29228, 10, -4 }, { -58458, 10, -4 }, { -4185, 10, -4 }, { -6189, 10, -4 }, { -69051, 10, -4 }, { -62826, 10, -4 }, { -77331, 10, -4 }, { -66841, 10, -4 }, { -58496, 10, -4 }, { -74634, 10, -4 }, { 42311, 10, -4 }, { 42652, 10, -4 }, { 79594, 10, -4 }, { 67304, 10, -4 }, { 78606, 10, -4 }, { 63312, 10, -4 }, { 71167, 10, -4 } }, y { { 17697, 10, -4 }, { 1588, 10, -4 }, { -10037, 10, -4 }, { -851, 10, -3 }, { -17795, 10, -4 }, { 6632, 10, -4 }, { 1954, 10, -4 }, { 7938, 10, -4 }, { -13313, 10, -4 }, { 633, 10, -3 }, { -3898, 10, -4 }, { 11006, 10, -4 }, { -3249, 10, -4 }, { -2852, 10, -4 }, { -2516, 10, -4 }, { -2116, 10, -4 }, { 8131, 10, -4 }, { 851, 10, -3 }, { -11985, 10, -4 }, { -1359, 10, -4 }, { -11608, 10, -4 }, { 1945, 10, -3 }, { -3066, 10, -4 }, { -14561, 10, -4 }, { -24507, 10, -4 }, { -23752, 10, -4 }, { 15384, 10, -4 }, { -22449, 10, -4 }, { 15483, 10, -4 }, { -12761, 10, -4 }, { -7212, 10, -4 }, { 205, 10, -4 }, { 2624, 10, -4 }, { 18158, 10, -4 }, { 15925, 10, -4 }, { 15832, 10, -4 }, { -20039, 10, -4 }, { -1189, 10, -4 }, { -19295, 10, -4 }, { 21595, 10, -4 }, { 28748, 10, -4 }, { 16609, 10, -4 } }, z { { 13277, 10, -4 }, { -205, 10, -4 }, { -3876, 10, -4 }, { -10718, 10, -4 }, { -7835, 10, -4 }, { 1838, 10, -4 }, { 2701, 10, -4 }, { 586, 10, -3 }, { -5551, 10, -4 }, { 5453, 10, -4 }, { 8698, 10, -4 }, { -11404, 10, -4 }, { 187, 10, -4 }, { 638, 10, -4 }, { 1016, 10, -4 }, { 1466, 10, -4 }, { -5007, 10, -4 }, { -457, 10, -3 }, { 8376, 10, -4 }, { 2341, 10, -4 }, { 8812, 10, -4 }, { -11497, 10, -4 }, { -20072, 10, -4 }, { -11948, 10, -4 }, { 53, 10, -3 }, { -16646, 10, -4 }, { 8421, 10, -4 }, { -10555, 10, -4 }, { 10645, 10, -4 }, { 2476, 10, -4 }, { 18053, 10, -4 }, { 11125, 10, -4 }, { -18202, 10, -4 }, { -16564, 10, -4 }, { -9674, 10, -4 }, { -10425, 10, -4 }, { 13469, 10, -4 }, { 2739, 10, -4 }, { 14186, 10, -4 }, { -6492, 10, -4 }, { -11486, 10, -4 }, { -21864, 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 "043D314000000001" }, { 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 { 337422, 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 { 30548, 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 { "10 15 18335426781236773843", "10299344 5 18410856568657303914", "10595046 47 18410572907790016530", "10638233 991 18408889564041364108", "106641 1 17676776456804452315", "10906281 52 18272384069533043766", "10912923 1 18408881846121893634", "10968037 39 18202563986685427591", "11315181 36 18202565098375160209", "11524674 6 14979954796170544325", "12107183 9 17690841160433806346", "12236239 1 18334293175768211926", "12390115 104 17059509422064370169", "125118 31 17967532346393165876", "12516196 113 15719111361751026158", "12596602 18 17967534579459025138", "13167372 99 18260265209981212548", "13533116 47 18261387815938276810", "14251764 18 18412262861103538695", "14251764 46 15936410035556277131", "14933364 13 17894348869432533148", "15183329 4 18131070433085037016", "15348495 7 15213312966522778340", "1577012 14 18409164446290319646", "15849732 13 17967533476090383719", "17844677 252 16988843904273098464", "19489759 90 17561081401669162595", "20157964 124 18113620084678667338", "20281389 69 18334574638039589668", "21033648 29 16515952757681032916", "21130935 74 16443061669119755689", "21267235 1 17845649370126494647", "220451 1 18342455954493517182", "2215653 11 16200436875241395198", "22224240 67 16153427263695215267", "2297311 6 16917073269310364721", "23081809 10 18410846694495985054", "23402539 116 17988915687332012871", "23536379 177 18113615677166658282", "23559900 14 17631721785443466409", "29717793 49 18342741811096265462", "300161 21 18408882949801744994", "3004659 81 18271527508154318590", "335352 9 18060134354557266077", "34797466 226 16559033822555066296", "3545911 37 17846780693511285058", "397830 11 15937554704354594024", "4073 2 17676493899522818514", "542803 24 18410855473741141902", "59755656 215 16200437961752031438", "59755656 520 17821726152504795755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43692, 10, -2 }, { 213, 10, -1 }, { 154, 10, -2 }, { 105, 10, -2 }, { 102, 10, -1 }, { 17, 10, -2 }, { -2, 10, -2 }, { 513, 10, -2 }, { -74, 10, -2 }, { 7, 10, -1 }, { -21, 10, -2 }, { -61, 10, -2 }, { 1, 10, -1 }, { -177, 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 { 938035, 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 { 2427, 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 } } } } }, 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 { "26", "1 -0.57", "10 -0.15", "13 0.02", "14 -0.02", "15 -0.07", "16 0.07", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.66", "20 -0.15", "21 -0.15", "22 0.14", "28 0.15", "29 0.15", "3 0.05", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.3", "5 0.26", "6 0.3", "7 -0.24", "8 0.71", "9 -0.3" } }, { 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 { 16, 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 { "6", "1 1 acceptor", "1 3 cation", "3 6 11 12 hydrophobe", "5 3 7 9 10 13 rings", "6 16 17 18 19 20 21 rings", "6 2 3 4 5 7 8 rings" } } }, count { heavy-atom 22, 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 1 } } }