PC-Compounds ::= { { id { id cid 25245808 }, 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 }, element { o, o, o, o, o, 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, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 6, 48, 7, 54, 16, 58, 25, 25, 7, 8, 26, 15, 27, 12, 28, 29, 10, 11, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 19, 37, 38, 39, 17, 40, 17, 18, 41, 42, 21, 43, 44, 45, 46, 47, 22, 23, 49, 50, 23, 51, 24, 52, 53, 55, 25, 56, 57 }, order { single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 18, below 41, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 36, right 14, rtop 11, rbottom 39, parity same, type planar }, planar { left 15, ltop 7, lbottom 40, right 17, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 21, ltop 18, lbottom 51, right 23, rtop 20, rbottom 55, parity same, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 3783, 10, -3 }, { 23239, 10, -4 }, { 43105, 10, -4 }, { -5032, 10, -3 }, { -4388, 10, -3 }, { 2707, 10, -3 }, { 32886, 10, -4 }, { 18149, 10, -4 }, { -2311, 10, -3 }, { -33211, 10, -4 }, { -13685, 10, -4 }, { 9182, 10, -4 }, { -42199, 10, -4 }, { -4236, 10, -4 }, { 37291, 10, -4 }, { 37439, 10, -4 }, { 3238, 10, -3 }, { 26309, 10, -4 }, { -52012, 10, -4 }, { -3039, 10, -4 }, { 20359, 10, -4 }, { -17096, 10, -4 }, { 7277, 10, -4 }, { -27698, 10, -4 }, { -4203, 10, -3 }, { 21377, 10, -4 }, { 41562, 10, -4 }, { 24344, 10, -4 }, { 12217, 10, -4 }, { -17159, 10, -4 }, { -28539, 10, -4 }, { -3936, 10, -3 }, { -27842, 10, -4 }, { -19657, 10, -4 }, { -839, 10, -3 }, { 14265, 10, -4 }, { -36074, 10, -4 }, { -47761, 10, -4 }, { -8971, 10, -4 }, { 45374, 10, -4 }, { 45479, 10, -4 }, { 24319, 10, -4 }, { 18867, 10, -4 }, { 30537, 10, -4 }, { -58522, 10, -4 }, { -46743, 10, -4 }, { -58334, 10, -4 }, { 34044, 10, -4 }, { -823, 10, -4 }, { -2837, 10, -4 }, { 271, 10, -2 }, { -19589, 10, -4 }, { -17333, 10, -4 }, { 27931, 10, -4 }, { 3992, 10, -4 }, { -27868, 10, -4 }, { -24921, 10, -4 }, { 46618, 10, -4 } }, y { { -3209, 10, -3 }, { -14531, 10, -4 }, { 2964, 10, -3 }, { 21021, 10, -4 }, { 15358, 10, -4 }, { -25894, 10, -4 }, { -1639, 10, -3 }, { -18463, 10, -4 }, { -25789, 10, -4 }, { -16306, 10, -4 }, { -18682, 10, -4 }, { -27953, 10, -4 }, { -23728, 10, -4 }, { -28075, 10, -4 }, { -2658, 10, -4 }, { 22401, 10, -4 }, { 9191, 10, -4 }, { 309, 10, -2 }, { -14269, 10, -4 }, { 25079, 10, -4 }, { 24508, 10, -4 }, { 2137, 10, -3 }, { 21922, 10, -4 }, { 23763, 10, -4 }, { 19675, 10, -4 }, { -33809, 10, -4 }, { -21305, 10, -4 }, { -13256, 10, -4 }, { -109, 10, -2 }, { -30689, 10, -4 }, { -33735, 10, -4 }, { -11621, 10, -4 }, { -8282, 10, -4 }, { -13686, 10, -4 }, { -1077, 10, -3 }, { -35523, 10, -4 }, { -28597, 10, -4 }, { -3161, 10, -3 }, { -35738, 10, -4 }, { -2669, 10, -4 }, { 20852, 10, -4 }, { 9659, 10, -4 }, { 33352, 10, -4 }, { 40586, 10, -4 }, { -9475, 10, -4 }, { -6432, 10, -4 }, { -1975, 10, -3 }, { -38894, 10, -4 }, { 1943, 10, -3 }, { 3578, 10, -3 }, { 21964, 10, -4 }, { 2722, 10, -3 }, { 1084, 10, -3 }, { -11243, 10, -4 }, { 17255, 10, -4 }, { 34422, 10, -4 }, { 18279, 10, -4 }, { 37997, 10, -4 } }, z { { -6929, 10, -4 }, { 21208, 10, -4 }, { 16111, 10, -4 }, { 7511, 10, -4 }, { -13654, 10, -4 }, { 149, 10, -4 }, { 10828, 10, -4 }, { -9987, 10, -4 }, { -1069, 10, -4 }, { 5458, 10, -4 }, { -10831, 10, -4 }, { -17476, 10, -4 }, { 15349, 10, -4 }, { -17753, 10, -4 }, { 6381, 10, -4 }, { 5173, 10, -4 }, { 10329, 10, -4 }, { -1108, 10, -4 }, { 22078, 10, -4 }, { -4284, 10, -4 }, { -13322, 10, -4 }, { -9104, 10, -4 }, { -14722, 10, -4 }, { 1612, 10, -4 }, { -1946, 10, -4 }, { 5188, 10, -4 }, { 15414, 10, -4 }, { -17395, 10, -4 }, { -4792, 10, -4 }, { 6744, 10, -4 }, { -6347, 10, -4 }, { -2313, 10, -4 }, { 10657, 10, -4 }, { -1856, 10, -3 }, { -5464, 10, -4 }, { -23426, 10, -4 }, { 23027, 10, -4 }, { 10145, 10, -4 }, { -23873, 10, -4 }, { -916, 10, -4 }, { -2132, 10, -4 }, { 17601, 10, -4 }, { 6555, 10, -4 }, { -409, 10, -3 }, { 14697, 10, -4 }, { 27615, 10, -4 }, { 29132, 10, -4 }, { -12744, 10, -4 }, { 485, 10, -3 }, { -1908, 10, -4 }, { -2146, 10, -3 }, { -18052, 10, -4 }, { -12129, 10, -4 }, { 29071, 10, -4 }, { -23978, 10, -4 }, { 4208, 10, -4 }, { 10703, 10, -4 }, { 12591, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0181387000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 208129, 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 { 60953, 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 { "11513181 2 18060410339906604950", "11756154 5 17687456867939277786", "12100795 323 18342170068421622887", "12422481 6 18264227901769937337", "12788726 201 17545599419490069244", "13402501 40 17981321184124806454", "13965767 371 18128262383419484942", "14251764 38 18341889654718396815", "14840074 17 18122634017724827153", "15264996 154 17970933251521586255", "15420108 30 17842863250321648775", "20621476 7 18267025140106187919", "21421861 104 18044113438736235537", "373842 8 18408886265637868815", "445580 8 18123757718450216970", "5081480 168 17201386012866182678", "5282274 181 18339917122046933164", "57091435 65 18337965604602709350" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1008, 10, -2 }, { 549, 10, -2 }, { 191, 10, -2 }, { 764, 10, -2 }, { 12, 10, -2 }, { -28, 10, -2 }, { 182, 10, -2 }, { -586, 10, -2 }, { -115, 10, -2 }, { 126, 10, -2 }, { 34, 10, -2 }, { -8, 10, -1 }, { 175, 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 { 920552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 100, 17, 44, 9, 16, 99, 56, 66, 34, 77, 75, 33, 65, 63, 58, 53, 72, 69, 29, 50, 40, 26, 74, 80, 76, 27, 18, 78, 42, 64, 91, 90, 60, 52, 31, 102, 12, 94, 23, 89, 38, 95, 21, 87, 67, 98, 41, 96, 70, 22, 54, 88, 55, 57, 19, 32, 92, 81, 68, 71, 39, 59, 15, 24, 35, 45, 6, 61, 84, 28, 62, 47, 97, 46, 103, 36, 13, 49, 37, 83, 7, 25, 73, 93, 101, 48, 43, 10, 5, 11, 4, 86, 79, 8, 1, 30, 85, 14, 82, 51, 20, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "11 0.14", "12 -0.29", "14 -0.29", "15 -0.29", "16 0.42", "17 -0.29", "18 0.14", "2 -0.68", "20 0.14", "21 -0.29", "23 -0.29", "24 -0.11", "25 0.91", "3 -0.68", "36 0.15", "39 0.15", "4 -0.9", "40 0.15", "42 0.15", "48 0.4", "5 -0.9", "51 0.15", "54 0.4", "55 0.15", "58 0.4", "6 0.28", "7 0.42", "8 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 { 15, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 22 23 24 hydrophobe", "5 9 10 11 13 14 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }