PC-Compounds ::= { { id { id cid 68621154 }, 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 { o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 13, 13, 15, 43, 14, 19, 20, 53, 54, 7, 8, 31, 32, 9, 33, 34, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 14, 16, 20, 22, 18, 44, 18, 19, 21, 45, 46, 23, 25, 26, 24, 47, 27, 48, 27, 49, 28, 50, 29, 51, 52, 30, 55, 30, 56, 57 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -11252, 10, -4 }, { -42228, 10, -4 }, { -30458, 10, -4 }, { 5955, 10, -4 }, { -965, 10, -3 }, { -44719, 10, -4 }, { -47263, 10, -4 }, { -33415, 10, -4 }, { -51121, 10, -4 }, { -20043, 10, -4 }, { -53548, 10, -4 }, { -9207, 10, -4 }, { -41507, 10, -4 }, { 4367, 10, -4 }, { -17559, 10, -4 }, { 1442, 10, -3 }, { 2893, 10, -3 }, { 26907, 10, -4 }, { 18228, 10, -4 }, { -7383, 10, -4 }, { 4178, 10, -3 }, { -15101, 10, -4 }, { 5251, 10, -4 }, { -2466, 10, -4 }, { 44691, 10, -4 }, { 51281, 10, -4 }, { 771, 10, -3 }, { 57103, 10, -4 }, { 63693, 10, -4 }, { 66604, 10, -4 }, { -53902, 10, -4 }, { -42233, 10, -4 }, { -55456, 10, -4 }, { -38537, 10, -4 }, { -31989, 10, -4 }, { -36469, 10, -4 }, { -60285, 10, -4 }, { -43428, 10, -4 }, { -16609, 10, -4 }, { -21213, 10, -4 }, { -56203, 10, -4 }, { -6201, 10, -3 }, { -31722, 10, -4 }, { 1285, 10, -3 }, { 34953, 10, -4 }, { 19135, 10, -4 }, { -22359, 10, -4 }, { 1327, 10, -3 }, { -531, 10, -4 }, { 37411, 10, -4 }, { 49176, 10, -4 }, { 17554, 10, -4 }, { -2043, 10, -4 }, { -18508, 10, -4 }, { 59371, 10, -4 }, { 71092, 10, -4 }, { 76269, 10, -4 } }, y { { -35501, 10, -4 }, { 25653, 10, -4 }, { 15381, 10, -4 }, { -12543, 10, -4 }, { 8393, 10, -4 }, { -26026, 10, -4 }, { -10927, 10, -4 }, { -30274, 10, -4 }, { -5449, 10, -4 }, { -23265, 10, -4 }, { 9654, 10, -4 }, { -27282, 10, -4 }, { 17816, 10, -4 }, { -21298, 10, -4 }, { 21098, 10, -4 }, { -24776, 10, -4 }, { -9837, 10, -4 }, { -18893, 10, -4 }, { -7027, 10, -4 }, { 17675, 10, -4 }, { -3561, 10, -4 }, { 30286, 10, -4 }, { 23441, 10, -4 }, { 36052, 10, -4 }, { 853, 10, -3 }, { -9588, 10, -4 }, { 32628, 10, -4 }, { 14596, 10, -4 }, { -3525, 10, -4 }, { 8568, 10, -4 }, { -31325, 10, -4 }, { -29151, 10, -4 }, { -882, 10, -3 }, { -5644, 10, -4 }, { -41109, 10, -4 }, { -28758, 10, -4 }, { -10473, 10, -4 }, { -7991, 10, -4 }, { -25687, 10, -4 }, { -12423, 10, -4 }, { 12772, 10, -4 }, { 12185, 10, -4 }, { 8941, 10, -4 }, { -31832, 10, -4 }, { -21462, 10, -4 }, { -36, 10, -4 }, { 33471, 10, -4 }, { 20859, 10, -4 }, { 43197, 10, -4 }, { 13361, 10, -4 }, { -19014, 10, -4 }, { 37103, 10, -4 }, { 598, 10, -3 }, { 3686, 10, -4 }, { 2401, 10, -3 }, { -8216, 10, -4 }, { 1329, 10, -3 } }, z { { 13092, 10, -4 }, { -12273, 10, -4 }, { 5232, 10, -4 }, { -7312, 10, -4 }, { 23428, 10, -4 }, { -12559, 10, -4 }, { -12496, 10, -4 }, { -3084, 10, -4 }, { 1307, 10, -4 }, { -5719, 10, -4 }, { 1673, 10, -4 }, { 4184, 10, -4 }, { -2856, 10, -4 }, { 2868, 10, -4 }, { 4115, 10, -4 }, { 11745, 10, -4 }, { -288, 10, -4 }, { 1007, 10, -3 }, { -8627, 10, -4 }, { 13019, 10, -4 }, { -2285, 10, -4 }, { -6088, 10, -4 }, { 11721, 10, -4 }, { -7388, 10, -4 }, { 403, 10, -3 }, { -10528, 10, -4 }, { 1516, 10, -4 }, { 2102, 10, -4 }, { -12457, 10, -4 }, { -6142, 10, -4 }, { -9763, 10, -4 }, { -22772, 10, -4 }, { -19488, 10, -4 }, { -16473, 10, -4 }, { -4136, 10, -4 }, { 7334, 10, -4 }, { 4653, 10, -4 }, { 8656, 10, -4 }, { -15836, 10, -4 }, { -4843, 10, -4 }, { 11842, 10, -4 }, { -482, 10, -3 }, { 12962, 10, -4 }, { 19831, 10, -4 }, { 16915, 10, -4 }, { -16892, 10, -4 }, { -13421, 10, -4 }, { 1859, 10, -3 }, { -15337, 10, -4 }, { 105, 10, -2 }, { -15528, 10, -4 }, { 498, 10, -4 }, { 29649, 10, -4 }, { 24498, 10, -4 }, { 7021, 10, -4 }, { -18876, 10, -4 }, { -7644, 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 "0417136200000001" }, { 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 { 87652, 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 { 55823, 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 { "10032420 55 18188195555289937169", "10454371 7 18271255988563452532", "10816530 23 17317865972415317749", "10864689 126 18268707204013440060", "1100329 8 18337397135579473637", "12788726 201 18409162208338474018", "13402501 40 18343303673658121456", "1361 2 18334296500395496856", "14114211 80 17985548841589966549", "14394314 77 18410297969970425293", "14647877 51 18124874817911379232", "14765038 42 18200891569359820457", "14787075 74 18342737390725786436", "14840074 17 18339090272328828145", "14931854 50 18339346523099655959", "14932702 115 18127955443565930609", "15297060 5 17988651748316615507", "15968369 153 17845083159839676144", "17492 54 18337102372406225393", "17627616 140 18261669251437569747", "18336668 15 18260269685046972157", "20764821 26 17975697500408783039", "255183 451 17696185186388273759", "3052486 1 18265310894104264307", "338550 245 18263364844433398589", "437795 70 18341904017031272558", "463206 1 18337678606477722089", "469060 322 17676482856628708988", "5047190 69 18340759434407147440", "508706 21 18337664334422275355", "5171179 24 17914888966257230769", "59567204 34 18411702118837219084" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5907, 10, -1 }, { 1319, 10, -2 }, { 471, 10, -2 }, { 135, 10, -2 }, { 1109, 10, -2 }, { 74, 10, -2 }, { 3, 10, -1 }, { -12, 10, -2 }, { -505, 10, -2 }, { -396, 10, -2 }, { 19, 10, -2 }, { -12, 10, -2 }, { -1, 10, -1 }, { -3, 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 { 125308, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3267, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 108, 5, 102, 4, 84, 81, 69, 63, 3, 98, 68, 8, 30, 64, 21, 42, 55, 58, 94, 19, 36, 23, 70, 12, 13, 109, 7, 80, 112, 37, 24, 20, 82, 65, 48, 14, 33, 110, 77, 79, 2, 31, 44, 113, 32, 57, 90, 15, 88, 78, 95, 26, 89, 18, 41, 104, 83, 16, 11, 47, 38, 40, 62, 114, 46, 22, 6, 72, 53, 28, 60, 101, 66, 74, 76, 105, 25, 45, 96, 67, 92, 43, 73, 91, 39, 35, 9, 27, 85, 17, 34, 56, 111, 71, 54, 59, 97, 10, 87, 61, 51, 93, 50, 49, 29, 107, 115, 106, 52, 99, 86, 100, 75, 103 } } } } }, 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 { "39", "1 -0.57", "10 0.06", "11 0.06", "12 0.42", "13 0.57", "14 0.4", "15 0.12", "16 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.55", "30 -0.15", "4 -0.62", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "50 0.15", "51 0.15", "52 0.15", "53 0.4", "54 0.4", "55 0.15", "56 0.15", "57 0.15" } }, { 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 { 11, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 6 8 10 hydrophobe", "3 7 9 11 hydrophobe", "6 15 20 22 23 24 27 rings", "6 21 25 26 28 29 30 rings", "6 4 14 16 17 18 19 rings" } } }, count { heavy-atom 30, 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 6 } } }