PC-Compounds ::= { { id { id cid 60111568 }, 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 }, element { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23 }, aid2 { 9, 11, 14, 11, 14, 33, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 10, 9, 30, 31, 11, 12, 13, 32, 15, 34, 16, 19, 35, 36, 17, 18, 20, 37, 21, 38, 23, 39, 22, 40, 22, 41, 42, 43, 44 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 10, lbottom 32, right 13, rtop 34, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { -15309, 10, -4 }, { 11754, 10, -4 }, { 5809, 10, -4 }, { -55446, 10, -4 }, { -43046, 10, -4 }, { -55518, 10, -4 }, { -30552, 10, -4 }, { -43298, 10, -4 }, { -3086, 10, -3 }, { -17147, 10, -4 }, { -7885, 10, -4 }, { -13438, 10, -4 }, { -6022, 10, -4 }, { 1482, 10, -3 }, { -245, 10, -3 }, { 29287, 10, -4 }, { 38522, 10, -4 }, { 33623, 10, -4 }, { 12409, 10, -4 }, { 52096, 10, -4 }, { 47195, 10, -4 }, { 56432, 10, -4 }, { 19022, 10, -4 }, { -5565, 10, -3 }, { -64496, 10, -4 }, { -44289, 10, -4 }, { -42264, 10, -4 }, { -55593, 10, -4 }, { -64686, 10, -4 }, { -42447, 10, -4 }, { -4474, 10, -3 }, { -17291, 10, -4 }, { 9768, 10, -4 }, { -242, 10, -3 }, { -6588, 10, -4 }, { -7119, 10, -4 }, { 35349, 10, -4 }, { 26832, 10, -4 }, { 18064, 10, -4 }, { 59288, 10, -4 }, { 50586, 10, -4 }, { 67001, 10, -4 }, { 29783, 10, -4 }, { 1388, 10, -3 } }, y { { -20993, 10, -4 }, { -28173, 10, -4 }, { -5458, 10, -4 }, { -547, 10, -4 }, { 7966, 10, -4 }, { -13635, 10, -4 }, { -286, 10, -4 }, { -22379, 10, -4 }, { -14068, 10, -4 }, { 4589, 10, -4 }, { -5603, 10, -4 }, { 18252, 10, -4 }, { 25432, 10, -4 }, { -16356, 10, -4 }, { 39966, 10, -4 }, { -12945, 10, -4 }, { -21325, 10, -4 }, { -1353, 10, -4 }, { 42003, 10, -4 }, { -18113, 10, -4 }, { 186, 10, -3 }, { -6521, 10, -4 }, { 47688, 10, -4 }, { -2921, 10, -4 }, { 5236, 10, -4 }, { 12663, 10, -4 }, { 16009, 10, -4 }, { -11249, 10, -4 }, { -19263, 10, -4 }, { -30346, 10, -4 }, { -27143, 10, -4 }, { 23688, 10, -4 }, { 3881, 10, -4 }, { 20338, 10, -4 }, { 45359, 10, -4 }, { 44278, 10, -4 }, { -30375, 10, -4 }, { 5275, 10, -4 }, { 38788, 10, -4 }, { -24632, 10, -4 }, { 10847, 10, -4 }, { -4026, 10, -4 }, { 48945, 10, -4 }, { 51147, 10, -4 } }, z { { -144, 10, -4 }, { -944, 10, -4 }, { 1156, 10, -4 }, { 4436, 10, -4 }, { 1287, 10, -4 }, { -3599, 10, -4 }, { 1079, 10, -4 }, { -37, 10, -3 }, { 92, 10, -4 }, { 1564, 10, -4 }, { 988, 10, -4 }, { 2467, 10, -4 }, { -6606, 10, -4 }, { 218, 10, -4 }, { -5289, 10, -4 }, { 424, 10, -4 }, { -5824, 10, -4 }, { 6855, 10, -4 }, { -5062, 10, -4 }, { -5641, 10, -4 }, { 7039, 10, -4 }, { 791, 10, -4 }, { 5084, 10, -4 }, { 15151, 10, -4 }, { 2262, 10, -4 }, { -855, 10, -3 }, { 8688, 10, -4 }, { -14313, 10, -4 }, { -1515, 10, -4 }, { -7847, 10, -4 }, { 9407, 10, -4 }, { 11076, 10, -4 }, { 1607, 10, -4 }, { -15532, 10, -4 }, { -1389, 10, -3 }, { 365, 10, -3 }, { -10937, 10, -4 }, { 12131, 10, -4 }, { -13776, 10, -4 }, { -10513, 10, -4 }, { 1211, 10, -3 }, { 947, 10, -4 }, { 4606, 10, -4 }, { 13982, 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 "03953AD000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 537634, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30503, 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 { "10006869 2 17831292797267239177", "10050765 1 18193558003371168123", "10498660 4 18263639559516213308", "10670039 82 18191041027854593134", "1100329 8 18337111292795135227", "11045515 52 18260547788453314549", "12403259 226 18270114600893601554", "12516196 113 18409449185157546247", "12788726 201 18043249033175196504", "13402501 40 18341891888006679242", "13540713 5 18057051418568850131", "138480 1 14591238484609553876", "14020679 6 18041295296361756137", "14028597 1 17268101307543243217", "14347332 77 18193274088157045386", "14955137 171 18263664925767007195", "15196674 1 18341894078023599938", "15439362 3 18192710279225930749", "15927050 60 17691974082295634004", "15961568 22 18410015451374301188", "167882 2 18119812662435585093", "17980427 23 17988933236901011653", "18336668 15 18040439888388130981", "18681886 176 18412259575643792738", "18785283 64 18118127102651911265", "19611394 137 17899145077246435210", "21033648 29 17846482721760584395", "21033650 10 17831332435821419566", "21267235 1 18411144645247058163", "21304253 13 18340773646153496161", "21344244 246 17906720750763062735", "221357 26 18271808961286875750", "2297311 6 18338807719046287814", "23352939 185 18342463638079246864", "23366157 5 17970347237951909677", "23402539 116 18412259519566572775", "23557571 272 18340210669954991374", "23559900 14 18340197583674839633", "23845131 108 17114108763939089569", "25147074 1 17986680471051916199", "335352 9 18410292498450433855", "34934 24 18336541608802596147", "469060 322 18339088068878763024", "5104073 3 18341612568634612130", "532947 4 18194123151255899892", "5385378 56 18050578631764754969", "7399639 24 18201144469961366710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46633, 10, -2 }, { 1168, 10, -2 }, { 502, 10, -2 }, { 76, 10, -2 }, { 24, 10, -2 }, { 858, 10, -2 }, { 0, 10, 0 }, { -805, 10, -2 }, { 42, 10, -2 }, { 289, 10, -2 }, { -66, 10, -2 }, { 23, 10, -2 }, { 14, 10, -2 }, { 41, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 979109, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2629, 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, 6, 16, 9, 3, 8, 18, 11, 17, 2, 19, 20, 5, 12, 7, 21, 10, 4, 14, 15, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.05", "11 0.1", "12 -0.1", "13 -0.29", "14 0.54", "15 0.28", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.29", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.3", "3 -0.49", "32 0.15", "33 0.37", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.18", "7 -0.18", "8 0.18", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 acceptor", "1 23 hydrophobe", "1 3 donor", "5 1 7 9 10 11 rings", "6 16 17 18 20 21 22 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }