PC-Compounds ::= { { id { id cid 70074475 }, 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 }, element { o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21, 21, 22, 23, 24, 25, 25, 25 }, aid2 { 12, 13, 21, 25, 19, 34, 20, 35, 19, 20, 10, 22, 10, 12, 15, 13, 12, 19, 20, 26, 14, 16, 17, 18, 27, 23, 28, 24, 29, 22, 30, 23, 24, 33, 31, 32, 36, 37, 38 }, order { double, double, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -1056, 10, -3 }, { 4789, 10, -4 }, { 59241, 10, -4 }, { -53163, 10, -4 }, { -31441, 10, -4 }, { -35818, 10, -4 }, { -43848, 10, -4 }, { 5398, 10, -4 }, { -12653, 10, -4 }, { -21, 10, -4 }, { -33406, 10, -4 }, { -1829, 10, -3 }, { 8532, 10, -4 }, { 21953, 10, -4 }, { -20213, 10, -4 }, { 24364, 10, -4 }, { 32075, 10, -4 }, { -14981, 10, -4 }, { -40584, 10, -4 }, { -36765, 10, -4 }, { 47014, 10, -4 }, { -2245, 10, -4 }, { 36893, 10, -4 }, { 44604, 10, -4 }, { 69127, 10, -4 }, { -37398, 10, -4 }, { -30139, 10, -4 }, { 16623, 10, -4 }, { 30393, 10, -4 }, { -2068, 10, -3 }, { 38706, 10, -4 }, { 52011, 10, -4 }, { 2294, 10, -4 }, { -57772, 10, -4 }, { -3387, 10, -3 }, { 7166, 10, -3 }, { 66164, 10, -4 }, { 78215, 10, -4 } }, y { { -1251, 10, -3 }, { -6522, 10, -4 }, { -7219, 10, -4 }, { 15, 10, -2 }, { -20647, 10, -4 }, { -5706, 10, -4 }, { -27349, 10, -4 }, { 24826, 10, -4 }, { 10469, 10, -4 }, { 12597, 10, -4 }, { -5486, 10, -4 }, { -3233, 10, -4 }, { 1479, 10, -4 }, { -814, 10, -4 }, { 21607, 10, -4 }, { 3115, 10, -4 }, { -6891, 10, -4 }, { 34353, 10, -4 }, { -3333, 10, -4 }, { -18957, 10, -4 }, { -512, 10, -3 }, { 35413, 10, -4 }, { 961, 10, -4 }, { -9046, 10, -4 }, { -13484, 10, -4 }, { 1951, 10, -4 }, { 20751, 10, -4 }, { 7773, 10, -4 }, { -997, 10, -3 }, { 4318, 10, -3 }, { 4019, 10, -4 }, { -13805, 10, -4 }, { 45128, 10, -4 }, { 2832, 10, -4 }, { -29324, 10, -4 }, { -7325, 10, -4 }, { -23643, 10, -4 }, { -14373, 10, -4 } }, z { { -2948, 10, -4 }, { 1929, 10, -3 }, { -12615, 10, -4 }, { -11211, 10, -4 }, { 18867, 10, -4 }, { -23959, 10, -4 }, { 1075, 10, -4 }, { 8676, 10, -4 }, { 1429, 10, -4 }, { 6707, 10, -4 }, { 293, 10, -4 }, { -588, 10, -4 }, { 10599, 10, -4 }, { 4461, 10, -4 }, { -2056, 10, -4 }, { -8705, 10, -4 }, { 1189, 10, -3 }, { -181, 10, -4 }, { -12939, 10, -4 }, { 6502, 10, -4 }, { -7014, 10, -4 }, { 5171, 10, -4 }, { -14443, 10, -4 }, { 6153, 10, -4 }, { -4454, 10, -4 }, { 7336, 10, -4 }, { -634, 10, -3 }, { -14741, 10, -4 }, { 22178, 10, -4 }, { -2847, 10, -4 }, { -24711, 10, -4 }, { 12487, 10, -4 }, { 6824, 10, -4 }, { -19768, 10, -4 }, { 22743, 10, -4 }, { 4242, 10, -4 }, { -1626, 10, -4 }, { -10496, 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 "042D406B00000001" }, { 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 { 845637, 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 { 66595, 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 { "10692045 39 11098395072206911220", "10764073 3 14328398348455993497", "11135609 201 10953724596304208687", "11315181 36 17968386684829853550", "11578080 2 17534024619902876420", "12236239 1 17896042053215647816", "12363563 72 18342175604676470573", "12553582 1 18410008836538771675", "12707595 3 18339356487075394939", "12714826 92 18131070402998998264", "12788726 201 18263637377551495121", "12892183 10 13039194705495326918", "13103583 49 14908188563802677822", "13544653 18 17703507778608032120", "13583140 156 17558811916187779514", "13690498 29 18114180908407713967", "13782708 43 17631457779101315406", "14251757 5 18334854983624543989", "14251764 30 18342180011181742655", "14508225 48 18411974754460596044", "14790565 3 17907296546943457009", "16752209 62 18338505348773710873", "17349148 13 17821736018450174344", "17357779 13 18130773564993107933", "1813 80 17988095485590207701", "18927931 339 18340217314369865382", "200 152 17968104135520683154", "204376 136 8574438625143152689", "20775438 99 17183894212882346755", "20871999 31 18409729521725148456", "22182313 1 18046613771222735241", "22393880 68 17458339762758134622", "22620623 9 18059287648023891653", "23175994 123 18411135879117891709", "23402539 116 18337115575214873172", "23557571 272 18201439112928050704", "23559900 14 18334009540729107896", "25147074 1 17824818945732598328", "266924 1 17968935263237237826", "2838139 119 14851603293639029510", "3004659 81 18113897178261455686", "314173 85 18273492381564341440", "59755656 520 16661225649585439056", "6669772 16 17620481646057309580", "7970288 3 18341617074081945126", "84936 182 10810712239401221503" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46842, 10, -2 }, { 1174, 10, -2 }, { 297, 10, -2 }, { 153, 10, -2 }, { 1327, 10, -2 }, { 269, 10, -2 }, { -19, 10, -2 }, { -866, 10, -2 }, { -472, 10, -2 }, { -328, 10, -2 }, { 78, 10, -2 }, { -41, 10, -2 }, { -49, 10, -2 }, { 46, 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 { 1010783, 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 { 2541, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 79, 18, 108, 10, 40, 107, 87, 8, 94, 110, 7, 46, 74, 101, 98, 75, 13, 57, 61, 56, 73, 70, 82, 96, 60, 99, 14, 105, 28, 95, 45, 120, 102, 83, 49, 37, 63, 23, 58, 12, 103, 31, 71, 17, 30, 24, 97, 54, 80, 118, 33, 15, 117, 5, 6, 89, 100, 76, 64, 115, 114, 42, 35, 47, 19, 112, 111, 84, 3, 93, 34, 25, 4, 67, 88, 59, 27, 90, 106, 77, 104, 122, 53, 85, 65, 48, 55, 50, 39, 2, 113, 22, 21, 32, 91, 62, 109, 121, 78, 36, 116, 72, 51, 86, 11, 41, 92, 119, 16, 69, 29, 9, 38, 68, 66, 81, 44, 26, 52, 20 } } } } }, 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 { "34", "1 -0.57", "10 0.4", "11 0.18", "12 0.42", "13 0.4", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.66", "2 -0.57", "20 0.66", "21 0.08", "22 0.16", "23 -0.15", "24 -0.15", "25 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "35 0.5", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.62", "9 0.09" } }, { 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 { 7, 10, 0 } }, { 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 1 acceptor", "1 11 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 4 6 19 anion", "3 5 7 20 anion", "6 14 16 17 21 23 24 rings", "6 8 9 10 15 18 22 rings" } } }, count { heavy-atom 25, 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 } } }