PC-Compounds ::= { { id { id cid 59178318 }, 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, 58, 59, 60, 61 }, element { s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 23, 26, 20, 6, 7, 10, 8, 9, 12, 14, 20, 49, 8, 31, 32, 9, 33, 34, 35, 36, 37, 38, 11, 39, 40, 13, 41, 42, 15, 16, 14, 43, 44, 45, 46, 17, 47, 18, 48, 19, 21, 19, 50, 51, 22, 52, 53, 54, 23, 24, 55, 56, 25, 57, 26, 27, 28, 29, 58, 30, 59, 30, 60, 61 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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, 58, 59, 60, 61 }, conformers { { x { { -61446, 10, -4 }, { -25667, 10, -4 }, { 15905, 10, -4 }, { 34787, 10, -4 }, { -29577, 10, -4 }, { 30303, 10, -4 }, { 13523, 10, -4 }, { 37871, 10, -4 }, { 20539, 10, -4 }, { 8716, 10, -4 }, { -6121, 10, -4 }, { 43809, 10, -4 }, { -85, 10, -2 }, { -23314, 10, -4 }, { 57028, 10, -4 }, { 39581, 10, -4 }, { 6602, 10, -3 }, { 48573, 10, -4 }, { 61792, 10, -4 }, { -3019, 10, -3 }, { 80152, 10, -4 }, { -37049, 10, -4 }, { -49196, 10, -4 }, { -31654, 10, -4 }, { -37408, 10, -4 }, { -50617, 10, -4 }, { -29569, 10, -4 }, { -55753, 10, -4 }, { -3473, 10, -3 }, { -47809, 10, -4 }, { 32137, 10, -4 }, { 34334, 10, -4 }, { 17062, 10, -4 }, { 2834, 10, -4 }, { 35088, 10, -4 }, { 4858, 10, -3 }, { 19184, 10, -4 }, { 15801, 10, -4 }, { 1287, 10, -3 }, { 9856, 10, -4 }, { -10942, 10, -4 }, { -10976, 10, -4 }, { -4295, 10, -4 }, { -3288, 10, -4 }, { -28743, 10, -4 }, { -24502, 10, -4 }, { 60373, 10, -4 }, { 29406, 10, -4 }, { -33814, 10, -4 }, { 45293, 10, -4 }, { 68704, 10, -4 }, { 86124, 10, -4 }, { 80741, 10, -4 }, { 84619, 10, -4 }, { -54234, 10, -4 }, { -46267, 10, -4 }, { -22593, 10, -4 }, { -1934, 10, -3 }, { -65974, 10, -4 }, { -28552, 10, -4 }, { -51849, 10, -4 } }, y { { -8209, 10, -4 }, { 19323, 10, -4 }, { 23292, 10, -4 }, { 2949, 10, -4 }, { 26118, 10, -4 }, { 26155, 10, -4 }, { 9346, 10, -4 }, { 17047, 10, -4 }, { -33, 10, -3 }, { 32413, 10, -4 }, { 3341, 10, -3 }, { -6742, 10, -4 }, { 38711, 10, -4 }, { 39126, 10, -4 }, { -6592, 10, -4 }, { -16552, 10, -4 }, { -1625, 10, -3 }, { -26213, 10, -4 }, { -26061, 10, -4 }, { 17374, 10, -4 }, { -16089, 10, -4 }, { 4816, 10, -4 }, { 1241, 10, -4 }, { -2507, 10, -4 }, { -15367, 10, -4 }, { -19006, 10, -4 }, { -24082, 10, -4 }, { -31223, 10, -4 }, { -36267, 10, -4 }, { -39832, 10, -4 }, { 36542, 10, -4 }, { 24913, 10, -4 }, { 7527, 10, -4 }, { 697, 10, -3 }, { 19415, 10, -4 }, { 19145, 10, -4 }, { -10506, 10, -4 }, { 209, 10, -4 }, { 42544, 10, -4 }, { 29537, 10, -4 }, { 40218, 10, -4 }, { 23692, 10, -4 }, { 48795, 10, -4 }, { 32376, 10, -4 }, { 45729, 10, -4 }, { 43071, 10, -4 }, { 946, 10, -4 }, { -16891, 10, -4 }, { 23525, 10, -4 }, { -3383, 10, -3 }, { -33627, 10, -4 }, { -9321, 10, -4 }, { -12781, 10, -4 }, { -2608, 10, -3 }, { 10284, 10, -4 }, { -4579, 10, -4 }, { 662, 10, -4 }, { -21481, 10, -4 }, { -34181, 10, -4 }, { -42944, 10, -4 }, { -49293, 10, -4 } }, z { { -8566, 10, -4 }, { -2471, 10, -3 }, { 9067, 10, -4 }, { 2314, 10, -4 }, { -275, 10, -3 }, { 9302, 10, -4 }, { 12979, 10, -4 }, { -392, 10, -4 }, { 3415, 10, -4 }, { 17955, 10, -4 }, { 14347, 10, -4 }, { -2213, 10, -4 }, { 153, 10, -4 }, { -3492, 10, -4 }, { 2237, 10, -4 }, { -11184, 10, -4 }, { -2282, 10, -4 }, { -15702, 10, -4 }, { -11254, 10, -4 }, { -13447, 10, -4 }, { 2481, 10, -4 }, { -10161, 10, -4 }, { -18093, 10, -4 }, { -313, 10, -4 }, { 3864, 10, -4 }, { 716, 10, -4 }, { 11581, 10, -4 }, { 5291, 10, -4 }, { 16001, 10, -4 }, { 12857, 10, -4 }, { 6296, 10, -4 }, { 19444, 10, -4 }, { 23219, 10, -4 }, { 12775, 10, -4 }, { -10744, 10, -4 }, { 626, 10, -4 }, { 7287, 10, -4 }, { -6472, 10, -4 }, { 1709, 10, -3 }, { 28486, 10, -4 }, { 21479, 10, -4 }, { 15717, 10, -4 }, { -755, 10, -4 }, { -7122, 10, -4 }, { 3353, 10, -4 }, { -13642, 10, -4 }, { 933, 10, -3 }, { -14972, 10, -4 }, { 6114, 10, -4 }, { -22715, 10, -4 }, { -14872, 10, -4 }, { -3709, 10, -4 }, { 12907, 10, -4 }, { 2036, 10, -4 }, { -21671, 10, -4 }, { -26899, 10, -4 }, { 4788, 10, -4 }, { 14224, 10, -4 }, { 3036, 10, -4 }, { 21934, 10, -4 }, { 16337, 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 "0386FD4E00000001" }, { 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 { 78246, 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 { 40616, 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 { "10462674 369 18340220673324428454", "10838868 158 18055933016921007270", "10864689 126 18334282177085038539", "11387372 6 18409739448270237113", "117089 54 18411985797000400759", "11756154 5 18411692188846385354", "11828532 37 18189059870789168883", "12645989 146 18270960262384646031", "13402501 40 18265044907270012057", "1361 87 18409158914087566861", "13782708 43 18337110167329451090", "14866123 147 18341336592181196113", "15183329 4 18113615660425152442", "15351339 4 18190453862106125146", "15361156 5 18412821408773543509", "15406563 47 17269191662047393732", "15510800 12 18412254056304336066", "16993438 75 18127974109351107639", "17627616 140 17830735352918793459", "17909252 39 18342180016019918848", "21033650 10 17385438795872757569", "21196832 93 18409452492688149974", "21307412 95 18335689573469601303", "21796203 349 17418098767053720664", "23428019 142 18192992608547068722", "23466295 7 18411707556229263049", "23536364 44 18409449150412640994", "23559900 14 18189329233888831677", "25025965 108 17342351022825084206", "329604 57 18411983555338585236", "395649 100 18267306440033718342", "404807 14 18340496655402341139", "4073 2 18198062474591497996", "437795 139 18259989254168885132", "437795 150 17983601632167481022", "437815 12 18343016697118279573", "4435113 14 18263647432175546651", "4461854 278 15739399911158167123", "484985 159 18338802208956720609", "484989 97 18272090475466418072", "49967989 163 18265065652347907670", "5047190 19 18336557019366806750", "5365585 94 18341331110895356829", "6009941 240 18267298730029358796", "6431902 208 18130220459373462172", "6823239 73 17973432493634408297", "9980921 52 17483662774489284047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60042, 10, -2 }, { 1818, 10, -2 }, { 581, 10, -2 }, { 168, 10, -2 }, { 1938, 10, -2 }, { 22, 10, -1 }, { -3, 10, -1 }, { -2043, 10, -2 }, { -371, 10, -2 }, { -402, 10, -2 }, { 192, 10, -2 }, { -118, 10, -2 }, { 14, 10, -2 }, { 486, 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 { 1256172, 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 { 3403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 89, 131, 19, 62, 98, 43, 130, 78, 123, 95, 93, 129, 102, 85, 57, 40, 74, 76, 83, 70, 35, 99, 124, 141, 27, 32, 58, 101, 120, 137, 10, 96, 84, 134, 31, 136, 36, 29, 68, 126, 53, 103, 91, 80, 112, 22, 106, 52, 116, 11, 9, 34, 121, 81, 55, 42, 38, 125, 82, 8, 17, 133, 54, 51, 63, 26, 41, 66, 5, 75, 92, 56, 25, 109, 110, 138, 122, 37, 113, 73, 97, 48, 65, 90, 30, 69, 23, 64, 71, 20, 107, 15, 108, 132, 2, 114, 72, 50, 117, 127, 49, 4, 18, 67, 88, 77, 100, 39, 87, 13, 79, 44, 115, 59, 86, 118, 3, 119, 16, 24, 104, 140, 6, 33, 111, 105, 45, 60, 28, 94, 128, 139, 47, 46, 21, 12, 7, 61, 14, 135 } } } } }, 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 { "38", "1 -0.33", "10 0.27", "12 0.1", "14 0.3", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.62", "21 0.14", "22 -0.12", "23 0.37", "24 -0.18", "25 0.03", "26 0.1", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "4 -0.84", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "50 0.15", "51 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.27", "60 0.15", "61 0.15", "7 0.27", "8 0.37", "9 0.37" } }, { 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 { 96, 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "6 1 22 23 24 25 26 rings", "6 12 15 16 17 18 19 rings", "6 25 26 27 28 29 30 rings", "6 3 4 6 7 8 9 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 2 } } }