PC-Compound ::= { id { id cid 5738814 }, 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 }, 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, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 19, 8, 9, 6, 7, 10, 18, 20, 25, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 11, 12, 14, 34, 15, 35, 14, 15, 16, 36, 37, 17, 38, 18, 25, 20, 21, 22, 23, 39, 24, 40, 24, 41, 42 }, order { single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 13, lbottom 38, right 17, rtop 18, rbottom 25, 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 }, conformers { { x { { 38852, 10, -4 }, { -7755, 10, -3 }, { -49775, 10, -4 }, { 3473, 10, -3 }, { 6047, 10, -4 }, { -56091, 10, -4 }, { -5737, 10, -3 }, { -70597, 10, -4 }, { -7181, 10, -3 }, { -35813, 10, -4 }, { -28479, 10, -4 }, { -28651, 10, -4 }, { -7679, 10, -4 }, { -14555, 10, -4 }, { -14726, 10, -4 }, { 684, 10, -3 }, { 14802, 10, -4 }, { 2898, 10, -3 }, { 52654, 10, -4 }, { 48448, 10, -4 }, { 66226, 10, -4 }, { 58191, 10, -4 }, { 75664, 10, -4 }, { 71721, 10, -4 }, { 9938, 10, -4 }, { -50908, 10, -4 }, { -55703, 10, -4 }, { -5719, 10, -3 }, { -53054, 10, -4 }, { -75665, 10, -4 }, { -7126, 10, -3 }, { -72482, 10, -4 }, { -77777, 10, -4 }, { -33487, 10, -4 }, { -33942, 10, -4 }, { -9204, 10, -4 }, { -951, 10, -3 }, { 10761, 10, -4 }, { 69378, 10, -4 }, { 55221, 10, -4 }, { 86222, 10, -4 }, { 79203, 10, -4 } }, y { { 1619, 10, -3 }, { 788, 10, -4 }, { -2267, 10, -4 }, { -9087, 10, -4 }, { 27138, 10, -4 }, { 10815, 10, -4 }, { -11517, 10, -4 }, { 8875, 10, -4 }, { -12263, 10, -4 }, { -3003, 10, -4 }, { -7403, 10, -4 }, { 633, 10, -4 }, { -4486, 10, -4 }, { -8136, 10, -4 }, { -102, 10, -4 }, { -525, 10, -3 }, { 4712, 10, -4 }, { 2529, 10, -4 }, { 5858, 10, -4 }, { -7363, 10, -4 }, { 9208, 10, -4 }, { -17571, 10, -4 }, { -1083, 10, -4 }, { -14306, 10, -4 }, { 17089, 10, -4 }, { 1666, 10, -3 }, { 16493, 10, -4 }, { -7881, 10, -4 }, { -21592, 10, -4 }, { 18563, 10, -4 }, { 4246, 10, -4 }, { -17021, 10, -4 }, { -18232, 10, -4 }, { -10212, 10, -4 }, { 3967, 10, -4 }, { -11556, 10, -4 }, { 2751, 10, -4 }, { -14595, 10, -4 }, { 19509, 10, -4 }, { -27933, 10, -4 }, { 1295, 10, -4 }, { -22177, 10, -4 } }, z { { -1563, 10, -4 }, { 1901, 10, -4 }, { -1113, 10, -4 }, { 1493, 10, -4 }, { 10996, 10, -4 }, { -3318, 10, -4 }, { 737, 10, -3 }, { -7586, 10, -4 }, { 2537, 10, -4 }, { -1478, 10, -4 }, { 9725, 10, -4 }, { -1306, 10, -3 }, { -2211, 10, -4 }, { 9361, 10, -4 }, { -13422, 10, -4 }, { -259, 10, -3 }, { 1397, 10, -4 }, { 624, 10, -4 }, { -1397, 10, -4 }, { 345, 10, -4 }, { -2715, 10, -4 }, { 784, 10, -4 }, { -2245, 10, -4 }, { -519, 10, -4 }, { 6685, 10, -4 }, { -10998, 10, -4 }, { 6061, 10, -4 }, { 17719, 10, -4 }, { 7119, 10, -4 }, { -8099, 10, -4 }, { -17507, 10, -4 }, { -7322, 10, -4 }, { 9507, 10, -4 }, { 18956, 10, -4 }, { -2196, 10, -3 }, { 18189, 10, -4 }, { -22526, 10, -4 }, { -654, 10, -3 }, { -4065, 10, -4 }, { 2127, 10, -4 }, { -3244, 10, -4 }, { -179, 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 "0057913E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 795315, 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 { 40671, 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 { "100830 39 18335981961774302461", "10299344 5 18186522102718552695", "11315181 36 18334297570379429897", "11524674 6 18130787880362439471", "11578080 2 12975043765004710870", "11719270 70 18202282485707616894", "12166972 35 18335423494985866869", "12236239 1 17418373618647113062", "12516196 113 18273213106148982472", "13533116 47 14476693966220015038", "13685833 64 18410857659636954426", "13885169 127 18260829272230618373", "13914758 101 17489593324837493705", "14251752 14 18343580720233425600", "14251764 18 18273498970038963521", "14251764 46 17967813852061777374", "14617045 38 17312820468142510266", "14933364 13 18260547826996938477", "15021287 119 17774717654230454973", "15183329 4 18334012765858949609", "15439362 3 18053939834521687040", "15461852 350 18411129261301451983", "15849732 13 17917711313826648212", "18006028 8 18131069325052105056", "19301679 30 17916311541726578014", "19841028 212 18188486862302019874", "21236236 1 18272091539368867049", "21267235 1 18342179943347755126", "21792934 111 18200864116002821400", "21792961 116 18337382739318258356", "22224240 67 8574710195735517640", "22956985 138 16842220567198280790", "23035841 295 16081085982740770187", "23516275 137 18263943050179961987", "23536379 177 18408603660525531683", "23559900 14 18188207723385811433", "23622692 88 17203889677861726525", "249057 3 18060414746959430455", "28498 318 18411981334333941566", "3004659 81 18259702302987753912", "335352 9 18343018912714665327", "34797466 226 17167585999268625070", "4073 2 17677056862097378074", "4098825 35 18187363211949970964", "4325135 7 9943805586505167809", "437815 12 18187366545240198917", "5486654 2 12324243862303734704", "59682541 35 11386378036487656717", "59755656 215 17749107772797038562", "59755656 520 18259980501057950463", "9663363 56 18201433667462972176" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49753, 10, -2 }, { 2287, 10, -2 }, { 168, 10, -2 }, { 95, 10, -2 }, { 588, 10, -2 }, { 55, 10, -2 }, { 6, 10, -2 }, { -435, 10, -2 }, { 144, 10, -2 }, { -113, 10, -2 }, { -39, 10, -2 }, { 68, 10, -2 }, { 12, 10, -2 }, { 74, 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 { 1077774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 8, 6, 7, 11, 10, 2, 9, 5, 3, 12, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "34", "1 -0.08", "10 0.1", "11 -0.15", "12 -0.15", "13 0.03", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.11", "18 0.33", "19 0.04", "2 -0.56", "20 0.23", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.49", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.56", "6 0.37", "7 0.37", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 acceptor", "5 1 4 18 19 20 rings", "6 10 11 12 13 14 15 rings", "6 19 20 21 22 23 24 rings", "6 2 3 6 7 8 9 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 1 } }