PC-Compounds ::= { { id { id cid 45906931 }, 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 }, element { cl, s, o, o, o, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 18, 12, 17, 9, 21, 10, 25, 24, 13, 17, 24, 26, 40, 11, 14, 16, 10, 15, 11, 27, 13, 19, 20, 15, 28, 29, 18, 30, 18, 22, 31, 23, 32, 24, 33, 34, 23, 35, 36, 37, 38, 39, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 8, lbottom 30, right 18, rtop 1, rbottom 17, 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 }, conformers { { x { { 10436, 10, -4 }, { 41321, 10, -4 }, { -45194, 10, -4 }, { -31904, 10, -4 }, { -69437, 10, -4 }, { 4051, 10, -3 }, { -70788, 10, -4 }, { -3702, 10, -4 }, { -31583, 10, -4 }, { -24913, 10, -4 }, { -10972, 10, -4 }, { 56357, 10, -4 }, { 53898, 10, -4 }, { -10371, 10, -4 }, { -24313, 10, -4 }, { 10983, 10, -4 }, { 33062, 10, -4 }, { 18943, 10, -4 }, { 69391, 10, -4 }, { 6489, 10, -3 }, { -51189, 10, -4 }, { 8009, 10, -3 }, { 77891, 10, -4 }, { -64706, 10, -4 }, { -34929, 10, -4 }, { -83773, 10, -4 }, { -5844, 10, -4 }, { -4841, 10, -4 }, { -29372, 10, -4 }, { 15253, 10, -4 }, { 71183, 10, -4 }, { 63286, 10, -4 }, { -44899, 10, -4 }, { -5256, 10, -3 }, { 90259, 10, -4 }, { 86337, 10, -4 }, { -40654, 10, -4 }, { -40979, 10, -4 }, { -25718, 10, -4 }, { -66122, 10, -4 }, { -91107, 10, -4 }, { -83439, 10, -4 }, { -86521, 10, -4 } }, y { { -1367, 10, -3 }, { 1332, 10, -3 }, { 5233, 10, -4 }, { 20585, 10, -4 }, { 4496, 10, -4 }, { -12142, 10, -4 }, { -18656, 10, -4 }, { 6716, 10, -4 }, { 5776, 10, -4 }, { 13479, 10, -4 }, { 13951, 10, -4 }, { 5098, 10, -4 }, { -8507, 10, -4 }, { -988, 10, -4 }, { -1456, 10, -4 }, { 7219, 10, -4 }, { -1519, 10, -4 }, { -1379, 10, -4 }, { 10314, 10, -4 }, { -17178, 10, -4 }, { -7592, 10, -4 }, { 1517, 10, -4 }, { -12054, 10, -4 }, { -6313, 10, -4 }, { 13986, 10, -4 }, { -20239, 10, -4 }, { 19994, 10, -4 }, { -6663, 10, -4 }, { -7436, 10, -4 }, { 14974, 10, -4 }, { 20898, 10, -4 }, { -27797, 10, -4 }, { -1406, 10, -3 }, { -12232, 10, -4 }, { 5349, 10, -4 }, { -18745, 10, -4 }, { 20874, 10, -4 }, { 5045, 10, -4 }, { 11289, 10, -4 }, { -27008, 10, -4 }, { -2191, 10, -3 }, { -28978, 10, -4 }, { -11367, 10, -4 } }, z { { -8916, 10, -4 }, { 1859, 10, -4 }, { 8034, 10, -4 }, { -10952, 10, -4 }, { -38, 10, -2 }, { -2178, 10, -4 }, { -2067, 10, -4 }, { 7719, 10, -4 }, { 7859, 10, -4 }, { -1667, 10, -4 }, { -1736, 10, -4 }, { -48, 10, -4 }, { -2126, 10, -4 }, { 17243, 10, -4 }, { 17313, 10, -4 }, { 7642, 10, -4 }, { -186, 10, -4 }, { 393, 10, -4 }, { 274, 10, -4 }, { -3947, 10, -4 }, { 63, 10, -2 }, { -1554, 10, -4 }, { -3638, 10, -4 }, { -394, 10, -4 }, { -23229, 10, -4 }, { -8196, 10, -4 }, { -9189, 10, -4 }, { 24688, 10, -4 }, { 24844, 10, -4 }, { 13939, 10, -4 }, { 1896, 10, -4 }, { -5582, 10, -4 }, { 47, 10, -4 }, { 16131, 10, -4 }, { -1342, 10, -4 }, { -5041, 10, -4 }, { -295, 10, -2 }, { -21434, 10, -4 }, { -28494, 10, -4 }, { 1349, 10, -4 }, { -269, 10, -4 }, { -14745, 10, -4 }, { -13951, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BC7BF300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 838381, 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 { 4068, 10, -2 } }, { 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 14045738227481561450", "10299344 5 17989210351726034443", "106641 1 17418091036307357650", "11135609 99 17488457663346246095", "11181472 205 13190609504551043494", "11315181 36 15574726793458499996", "12082328 90 18202000984591479693", "12166972 35 18343024402411571496", "12236239 1 17131838629654722672", "12616971 3 16415473861643759096", "13540713 4 16807871007807773985", "13540713 5 13684863208746845625", "13668630 136 18202569449662528894", "13885169 127 18343304726278803569", "13914758 101 13334729124505530588", "14118638 360 16950558835809937568", "14178184 131 17416963018993188695", "14251764 18 17632579353305689986", "14294032 229 16588855756266140493", "150020 25 18334005099769685213", "15142383 8 8214142963300082318", "15183329 4 15719396114236130768", "15198563 99 17458334222820367477", "15419008 47 18040432196313414852", "15461852 350 18259707791808252422", "15537594 2 15841267064894735556", "18335252 98 17489594467051303398", "18603816 31 17703219729018125967", "19489759 90 17313109635558453168", "20105231 36 14908189663646479220", "21033648 29 18336817629408412864", "21130935 74 17845378756742546634", "21150785 3 18040716970013924886", "21267235 1 16630531738861073848", "220451 1 14979954740742274044", "23035841 295 15123507004022627768", "23559900 14 17604155938024335272", "23569917 315 17703239429833042590", "23569943 247 17055020017631798638", "23576562 1 15141821659744197567", "2838139 119 12468354678947265751", "3009799 131 15285357331744559709", "4093350 32 11097843104226350808", "4325135 7 18272934929274573327", "437795 150 17169554228568826571", "5104073 3 13541642867846951374", "563151 97 15719943628251371449", "59682541 35 16558746836644808314", "5969126 39 18333446539410276197", "59755656 215 17821728325404546850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51322, 10, -2 }, { 244, 10, -1 }, { 18, 10, -1 }, { 129, 10, -2 }, { 9, 10, -2 }, { 31, 10, -2 }, { 17, 10, -2 }, { 1129, 10, -2 }, { 461, 10, -2 }, { -107, 10, -2 }, { 55, 10, -2 }, { -177, 10, -2 }, { -33, 10, -2 }, { 57, 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 { 1080923, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 291, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 2, 44, 39, 48, 14, 18, 46, 13, 12, 16, 33, 35, 28, 8, 49, 51, 34, 26, 50, 54, 36, 31, 23, 41, 56, 11, 17, 43, 29, 55, 38, 19, 9, 4, 53, 40, 45, 32, 47, 10, 21, 30, 24, 15, 20, 25, 3, 37, 22, 42, 5, 6, 27, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.14", "10 0.08", "11 -0.15", "12 0.04", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.33", "18 0.19", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.34", "22 -0.15", "23 -0.15", "24 0.57", "25 0.28", "26 0.3", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "4 -0.36", "40 0.37", "5 -0.57", "6 -0.57", "7 -0.73", "8 0.03", "9 0.08" } }, { 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 { 7, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 2 6 12 13 17 rings", "6 12 13 19 20 22 23 rings", "6 8 9 10 11 14 15 rings" } } }, count { heavy-atom 26, 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 2 } } }