PC-Compounds ::= { { id { id cid 59734216 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 12, 10, 6, 10, 21, 5, 7, 6, 8, 11, 9, 10, 13, 17, 12, 15, 16, 22, 14, 16, 23, 18, 20, 19, 24, 25, 26, 27, 28, 19, 29, 30, 31, 32, 33 }, order { single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -16969, 10, -4 }, { -4522, 10, -4 }, { 16974, 10, -4 }, { 5819, 10, -4 }, { 19678, 10, -4 }, { 25391, 10, -4 }, { -2052, 10, -4 }, { 28078, 10, -4 }, { -16623, 10, -4 }, { 3267, 10, -4 }, { 39228, 10, -4 }, { -23524, 10, -4 }, { 41929, 10, -4 }, { -37251, 10, -4 }, { -2345, 10, -3 }, { 47495, 10, -4 }, { 22454, 10, -4 }, { -44078, 10, -4 }, { -37177, 10, -4 }, { -44666, 10, -4 }, { 21134, 10, -4 }, { 43634, 10, -4 }, { 48526, 10, -4 }, { -18192, 10, -4 }, { 58268, 10, -4 }, { 30299, 10, -4 }, { 15712, 10, -4 }, { 1697, 10, -3 }, { -54773, 10, -4 }, { -42491, 10, -4 }, { -45114, 10, -4 }, { -39711, 10, -4 }, { -54932, 10, -4 } }, y { { -13991, 10, -4 }, { 27462, 10, -4 }, { 19458, 10, -4 }, { -5144, 10, -4 }, { -3611, 10, -4 }, { 8596, 10, -4 }, { 4954, 10, -4 }, { -14534, 10, -4 }, { 3119, 10, -4 }, { 18469, 10, -4 }, { 10021, 10, -4 }, { -6432, 10, -4 }, { -13207, 10, -4 }, { -8116, 10, -4 }, { 10986, 10, -4 }, { -937, 10, -4 }, { -27832, 10, -4 }, { -251, 10, -4 }, { 9299, 10, -4 }, { -18308, 10, -4 }, { 28287, 10, -4 }, { 19544, 10, -4 }, { -21647, 10, -4 }, { 18427, 10, -4 }, { 77, 10, -4 }, { -35351, 10, -4 }, { -31542, 10, -4 }, { -27044, 10, -4 }, { -144, 10, -3 }, { 15417, 10, -4 }, { -1527, 10, -3 }, { -28049, 10, -4 }, { -19612, 10, -4 } }, z { { -13783, 10, -4 }, { -6587, 10, -4 }, { -4602, 10, -4 }, { 2889, 10, -4 }, { 1502, 10, -4 }, { -2088, 10, -4 }, { 729, 10, -4 }, { 3888, 10, -4 }, { 2619, 10, -4 }, { -3767, 10, -4 }, { -3308, 10, -4 }, { -4847, 10, -4 }, { 2686, 10, -4 }, { -3034, 10, -4 }, { 11898, 10, -4 }, { -902, 10, -4 }, { 7764, 10, -4 }, { 6244, 10, -4 }, { 1371, 10, -3 }, { -11011, 10, -4 }, { -7417, 10, -4 }, { -6128, 10, -4 }, { 4522, 10, -4 }, { 17825, 10, -4 }, { -1832, 10, -4 }, { 9147, 10, -4 }, { -27, 10, -4 }, { 1721, 10, -3 }, { 7761, 10, -4 }, { 20942, 10, -4 }, { -21519, 10, -4 }, { -10319, 10, -4 }, { -7425, 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 "038F78C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 585876, 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 { 30478, 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 { "10062212 137 18202002153434221583", "10090160 65 17967536787726374866", "10616163 171 18272934959477170279", "11471102 20 18259985998320040620", "11578080 2 18057011723637770905", "11806522 49 18340766039301573986", "12107183 9 17693665813957654147", "12236239 1 18343588451670170905", "12251169 10 18272655614545119296", "12553582 1 18335136462632224346", "12670546 56 18060415841564290865", "13140716 1 18189901001420654768", "13167823 11 18343586243598226611", "13544653 18 18041000609348210724", "13760787 5 18041286529901110812", "13862211 1 18334008377125312722", "14576447 43 18339637957435618935", "14790565 3 18118698831651088828", "15375462 189 18411420587867450816", "16945 1 18259988176063774896", "17357779 13 17603859009828887197", "1813 80 18114478768119637212", "18186145 218 16515406265694207705", "19141452 34 18342742862730152441", "19422 9 18342740719214482619", "200 152 18411979191519657643", "20281475 54 18341608183667583266", "20645477 70 17895475924569540280", "21267235 1 18411147934542796650", "21421861 104 17825387384348457306", "221490 88 17972604560840447075", "2255824 54 18263650713493708924", "22646028 1 18343020003778841419", "22646028 28 18413107273001023631", "23175994 123 17168152247387885125", "23402539 116 18410571777585779278", "23559900 14 16844748429664991052", "23598291 2 18341899610035870741", "2871803 45 18260825978017153958", "34797466 226 16414646011250943376", "34934 24 18335701577022478457", "46194498 28 17241600801028458935", "474 4 18119528984214608440", "5104073 3 18272090521487355643", "573450 72 18060702779902672571", "602551 16 16343695586192156086", "6992083 37 18342468006377374241", "7064713 232 17917147187041781211", "77492 1 18271815643918111897", "83771 10 18408040689123809960", "9709674 26 18261400983801681954", "9981440 41 17188120739731677489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38849, 10, -2 }, { 93, 10, -1 }, { 237, 10, -2 }, { 103, 10, -2 }, { 64, 10, -2 }, { 12, 10, -2 }, { 6, 10, -2 }, { 296, 10, -2 }, { 24, 10, -2 }, { -64, 10, -2 }, { -21, 10, -2 }, { 92, 10, -2 }, { 9, 10, -2 }, { -167, 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 { 859682, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2087, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 5, 2, 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 { "27", "1 -0.19", "10 0.63", "11 -0.15", "12 0.19", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.55", "30 0.15", "4 -0.63", "5 0.18", "6 0.12", "7 0.36", "8 -0.14", "9 0.09" } }, { 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 { 1, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 3 4 5 6 7 10 rings", "6 5 6 8 11 13 16 rings", "6 9 12 14 15 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } } }