PC-Compounds ::= { { id { id cid 50898058 }, 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 }, element { s, o, o, o, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 14, 8, 9, 16, 22, 19, 7, 9, 19, 20, 21, 8, 10, 15, 11, 24, 25, 12, 13, 17, 26, 18, 27, 19, 28, 29, 30, 31, 32, 17, 18, 33, 34, 35, 36, 37, 38, 39, 40, 23, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 47875, 10, -4 }, { 8178, 10, -4 }, { -51242, 10, -4 }, { 25235, 10, -4 }, { 13079, 10, -4 }, { 17363, 10, -4 }, { 2454, 10, -3 }, { 21609, 10, -4 }, { 3787, 10, -4 }, { 37864, 10, -4 }, { -1036, 10, -3 }, { -15939, 10, -4 }, { -18521, 10, -4 }, { 40054, 10, -4 }, { 29429, 10, -4 }, { -37835, 10, -4 }, { -29675, 10, -4 }, { -32257, 10, -4 }, { 2704, 10, -3 }, { 19589, 10, -4 }, { 4308, 10, -4 }, { -55607, 10, -4 }, { -68516, 10, -4 }, { 43399, 10, -4 }, { 36544, 10, -4 }, { -9782, 10, -4 }, { -14561, 10, -4 }, { 38917, 10, -4 }, { 46841, 10, -4 }, { 32063, 10, -4 }, { 23745, 10, -4 }, { 38689, 10, -4 }, { -33648, 10, -4 }, { -38569, 10, -4 }, { 12233, 10, -4 }, { 29555, 10, -4 }, { 18542, 10, -4 }, { -3523, 10, -4 }, { 2909, 10, -4 }, { 3723, 10, -4 }, { -48306, 10, -4 }, { -57276, 10, -4 }, { -76203, 10, -4 }, { -67038, 10, -4 }, { -72217, 10, -4 } }, y { { -842, 10, -4 }, { 2255, 10, -3 }, { 2465, 10, -4 }, { -10776, 10, -4 }, { 5126, 10, -4 }, { -26529, 10, -4 }, { 12009, 10, -4 }, { 22596, 10, -4 }, { 11797, 10, -4 }, { 7665, 10, -4 }, { 939, 10, -3 }, { -1374, 10, -4 }, { 17821, 10, -4 }, { -17146, 10, -4 }, { 3322, 10, -3 }, { 4723, 10, -4 }, { -3708, 10, -4 }, { 15488, 10, -4 }, { -17697, 10, -4 }, { -34669, 10, -4 }, { -28247, 10, -4 }, { -11065, 10, -4 }, { -12796, 10, -4 }, { 16538, 10, -4 }, { 137, 10, -3 }, { -8015, 10, -4 }, { 2631, 10, -3 }, { -19599, 10, -4 }, { -24491, 10, -4 }, { 30361, 10, -4 }, { 42564, 10, -4 }, { 35186, 10, -4 }, { -12021, 10, -4 }, { 22088, 10, -4 }, { -42757, 10, -4 }, { -39157, 10, -4 }, { -28308, 10, -4 }, { -26835, 10, -4 }, { -21049, 10, -4 }, { -3838, 10, -3 }, { -18105, 10, -4 }, { -13368, 10, -4 }, { -5966, 10, -4 }, { -10393, 10, -4 }, { -23055, 10, -4 } }, z { { -387, 10, -4 }, { -392, 10, -3 }, { 612, 10, -4 }, { -17288, 10, -4 }, { 9639, 10, -4 }, { -2249, 10, -4 }, { 658, 10, -3 }, { -1652, 10, -4 }, { 3176, 10, -4 }, { 12034, 10, -4 }, { 2507, 10, -4 }, { 9408, 10, -4 }, { -5035, 10, -4 }, { 58, 10, -3 }, { -8065, 10, -4 }, { 1218, 10, -4 }, { 8763, 10, -4 }, { -5681, 10, -4 }, { -7237, 10, -4 }, { 9639, 10, -4 }, { -8588, 10, -4 }, { 1832, 10, -4 }, { -5884, 10, -4 }, { 153, 10, -2 }, { 20895, 10, -4 }, { 15427, 10, -4 }, { -1055, 10, -3 }, { 11141, 10, -4 }, { -3876, 10, -4 }, { -18294, 10, -4 }, { -8481, 10, -4 }, { -2577, 10, -4 }, { 1451, 10, -3 }, { -11569, 10, -4 }, { 10131, 10, -4 }, { 9416, 10, -4 }, { 18476, 10, -4 }, { -1099, 10, -4 }, { -1669, 10, -3 }, { -12664, 10, -4 }, { -2357, 10, -4 }, { 12412, 10, -4 }, { -2118, 10, -4 }, { -16465, 10, -4 }, { -5077, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0308A48A00000001" }, { 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 { 497686, 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 { 20298, 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 { "11961588 58 17823720701362806734", "12553582 1 17906751210449280666", "12592029 89 18412263951861513307", "12596602 18 16845294968780294819", "13150687 139 18045804505417615852", "13402501 40 18409732850272172402", "13464513 79 18343303643793790954", "13533116 47 18272653484921913649", "1361 2 18264487467612159137", "13836976 161 18339081592051969764", "14251740 57 17704080568373869919", "15635459 17 18340210674345176834", "17138139 8 17485912344860760783", "17492 54 18263669345557386750", "17818456 19 17486225413601258649", "20567600 347 18114179714047993122", "20645477 70 18334010627002418977", "21197605 99 18198061593607140543", "21304303 282 16456034033912422708", "21304304 249 18335132082193318394", "22224240 67 18200865292686580520", "23557571 272 17385435506302232229", "23559900 14 18409161087315027921", "239999 70 18272938219272399734", "29717793 49 18336259128908916381", "33824 294 18413668006930642498", "338550 245 18268427009094979559", "42630746 31 18272088318385474651", "4340502 62 17917705854970635664", "46194498 28 18113616815465231269", "463206 1 18200587137608968871", "465052 167 18187080680505835552", "5309563 4 18411981317117259357", "59755656 215 18335415773203932547", "6025842 7 18337955713324921941", "6443956 14 18270401586150244960", "9709674 26 18333734628446328737" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44961, 10, -2 }, { 1132, 10, -2 }, { 359, 10, -2 }, { 108, 10, -2 }, { 1801, 10, -2 }, { 115, 10, -2 }, { -5, 10, -2 }, { 309, 10, -2 }, { -68, 10, -2 }, { -352, 10, -2 }, { -63, 10, -2 }, { -5, 10, -1 }, { 2, 10, -1 }, { 3, 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 { 920647, 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 { 2642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 6, 102, 119, 49, 13, 53, 171, 52, 166, 85, 41, 34, 22, 112, 20, 23, 160, 21, 168, 154, 114, 98, 39, 83, 145, 31, 161, 107, 72, 66, 122, 121, 138, 45, 95, 113, 152, 164, 94, 55, 147, 146, 40, 127, 56, 131, 169, 133, 47, 115, 137, 51, 44, 57, 14, 96, 88, 59, 128, 135, 111, 99, 108, 126, 2, 67, 104, 33, 106, 77, 43, 36, 157, 58, 163, 24, 48, 123, 116, 64, 65, 143, 25, 162, 120, 32, 46, 73, 62, 139, 74, 124, 129, 100, 144, 97, 92, 142, 50, 148, 68, 153, 76, 86, 5, 60, 15, 29, 117, 110, 90, 69, 132, 87, 151, 79, 7, 89, 136, 19, 35, 75, 109, 3, 84, 28, 27, 105, 9, 30, 101, 8, 10, 70, 140, 134, 103, 82, 18, 80, 118, 38, 81, 149, 158, 42, 91, 54, 78, 11, 167, 17, 37, 4, 26, 155, 156, 93, 141, 16, 170, 125, 165, 130, 12, 159, 61, 150, 63 } } } } }, 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 -0.46", "10 0.41", "11 0.05", "12 -0.15", "13 -0.15", "14 0.29", "15 0.18", "16 0.08", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.28", "20 0.3", "21 0.3", "22 0.28", "26 0.15", "27 0.15", "3 -0.36", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.66", "7 0.05", "8 -0.04", "9 0.43" } }, { 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 { 8, 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 { "4", "1 3 acceptor", "1 4 acceptor", "5 2 5 7 8 9 rings", "6 11 12 13 16 17 18 rings" } } }, count { heavy-atom 23, 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 } } }