PC-Compounds ::= { { id { id cid 46254200 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 5, 13, 11, 15, 16, 9, 10, 9, 16, 10, 34, 10, 12, 16, 14, 12, 18, 26, 14, 20, 27, 17, 19, 21, 22, 19, 28, 29, 30, 31, 32, 23, 24, 33, 25, 35, 25, 36, 37 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 16, right 12, rtop 26, rbottom 11, 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 }, conformers { { x { { -25303, 10, -4 }, { 51347, 10, -4 }, { -17784, 10, -4 }, { 3489, 10, -4 }, { 38292, 10, -4 }, { 25525, 10, -4 }, { 31008, 10, -4 }, { 15743, 10, -4 }, { 36647, 10, -4 }, { 29069, 10, -4 }, { -8228, 10, -4 }, { 5215, 10, -4 }, { 57099, 10, -4 }, { 49158, 10, -4 }, { -28805, 10, -4 }, { 14291, 10, -4 }, { -40177, 10, -4 }, { -13028, 10, -4 }, { -2639, 10, -3 }, { 7143, 10, -3 }, { -39661, 10, -4 }, { -51978, 10, -4 }, { -50946, 10, -4 }, { -63265, 10, -4 }, { -62749, 10, -4 }, { 6145, 10, -4 }, { 5117, 10, -3 }, { -7631, 10, -4 }, { -33347, 10, -4 }, { 77546, 10, -4 }, { 72881, 10, -4 }, { 75088, 10, -4 }, { -52591, 10, -4 }, { 40768, 10, -4 }, { -50718, 10, -4 }, { -72453, 10, -4 }, { -71537, 10, -4 } }, y { { -22565, 10, -4 }, { 2271, 10, -4 }, { 713, 10, -3 }, { -5812, 10, -4 }, { 1933, 10, -4 }, { -11491, 10, -4 }, { 21135, 10, -4 }, { 8434, 10, -4 }, { -8575, 10, -4 }, { 11222, 10, -4 }, { 14753, 10, -4 }, { 16359, 10, -4 }, { -884, 10, -3 }, { -15997, 10, -4 }, { 7852, 10, -4 }, { -351, 10, -3 }, { 378, 10, -4 }, { 20336, 10, -4 }, { 15853, 10, -4 }, { -11473, 10, -4 }, { -13444, 10, -4 }, { 732, 10, -3 }, { -20325, 10, -4 }, { 439, 10, -4 }, { -13384, 10, -4 }, { 24862, 10, -4 }, { -24743, 10, -4 }, { 26824, 10, -4 }, { 18188, 10, -4 }, { -2904, 10, -4 }, { -13187, 10, -4 }, { -20285, 10, -4 }, { 18101, 10, -4 }, { 2092, 10, -3 }, { -31097, 10, -4 }, { 5844, 10, -4 }, { -1874, 10, -3 } }, z { { 1073, 10, -4 }, { -8576, 10, -4 }, { -3627, 10, -4 }, { 13737, 10, -4 }, { -3897, 10, -4 }, { 10538, 10, -4 }, { -1584, 10, -3 }, { -1104, 10, -4 }, { 4565, 10, -4 }, { -7735, 10, -4 }, { 231, 10, -3 }, { -3468, 10, -4 }, { -2176, 10, -4 }, { 5896, 10, -4 }, { 4289, 10, -4 }, { 835, 10, -3 }, { -278, 10, -4 }, { 1393, 10, -3 }, { 15217, 10, -4 }, { -5081, 10, -4 }, { -2071, 10, -4 }, { -294, 10, -3 }, { -6526, 10, -4 }, { -7396, 10, -4 }, { -9189, 10, -4 }, { -10173, 10, -4 }, { 11781, 10, -4 }, { 20686, 10, -4 }, { 23153, 10, -4 }, { -209, 10, -3 }, { -15792, 10, -4 }, { 287, 10, -4 }, { -1632, 10, -4 }, { -19001, 10, -4 }, { -7978, 10, -4 }, { -9475, 10, -4 }, { -1266, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C1C87800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 762561, 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 { 45805, 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 { "10 15 13973957710373949738", "10693767 8 18188204283307665210", "11315181 36 18272654545193292713", "12166972 35 18335139816790997965", "12236239 1 18411420604857688533", "12616971 3 18335718121437164161", "12760667 363 18202001036695199823", "12788726 201 18201728336379172281", "12892183 10 12103579584228741921", "12895836 83 12179850510939920269", "13288520 33 18201719540000981721", "13782708 43 16558757780199977324", "14251752 14 18261103046610613733", "14576447 43 18334855005041026810", "14931854 50 18261663823195123271", "15183329 4 18186796972315221423", "15188451 53 18202278083207122516", "17857418 61 18411136926525493868", "18222031 100 18260264123491487344", "18681886 176 18411975884468680026", "19784866 240 18410857655025502189", "200 152 18261395528997887689", "20028762 73 18412543189751827486", "20281389 69 7853853884375832158", "20612939 158 17967538999339341428", "20775438 99 16832592543037447863", "21054139 6 18409448072845516618", "21267235 1 18411139160731713011", "21623969 137 15339122316903976462", "221357 26 17676481735452639213", "22393880 68 18113889455857549013", "23198884 109 15068621557033597679", "23402539 116 18342175548689012333", "23522609 53 18196121934462392456", "23559900 14 18271798094829778153", "23622692 118 18411982455278655884", "24771293 8 18334582344034215420", "2838139 119 11818998499622309283", "29717793 49 18410858754468460932", "3004659 81 18334570256924638099", "335352 9 18341887482103333237", "339767 52 18412259536545656927", "351380 3 18342453755517546111", "439807 62 18263363754498278695", "5104073 3 17561086925218977009", "559249 180 18341330020711830197", "5718773 13 17702654605732021103", "59682541 52 16226309440030685027", "59755656 215 18202001001729541110", "6138700 20 18342736317559047031", "7495541 125 17346313817402359192", "7970288 3 18059006302413425007" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48381, 10, -2 }, { 1622, 10, -2 }, { 224, 10, -2 }, { 117, 10, -2 }, { 515, 10, -2 }, { 6, 10, -2 }, { -11, 10, -2 }, { 872, 10, -2 }, { 482, 10, -2 }, { -103, 10, -2 }, { -8, 10, -2 }, { 2, 10, -1 }, { -36, 10, -2 }, { -16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1069802, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2601, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 12, 23, 2, 15, 9, 13, 21, 8, 16, 4, 18, 14, 20, 19, 17, 6, 3, 11, 10, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.49", "11 0.09", "12 -0.11", "13 -0.06", "14 -0.14", "15 0.09", "16 0.77", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.06", "20 0.14", "21 0.18", "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 -0.28", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.12", "6 -0.66", "7 -0.85", "8 0.03", "9 0.49" } }, { 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 { 22, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "3 5 7 10 cation", "5 2 5 9 13 14 rings", "5 3 11 15 18 19 rings", "6 17 21 22 23 24 25 rings", "6 5 6 8 9 10 16 rings" } } }, count { heavy-atom 25, 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 } } }