PC-Compound ::= { id { id cid 388645 }, 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 }, element { o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 14, 15, 15, 16 }, aid2 { 14, 25, 12, 13, 7, 8, 17, 7, 12, 18, 12, 13, 22, 9, 10, 11, 13, 19, 14, 20, 15, 21, 16, 16, 23, 24 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 32505, 10, -4 }, { -22949, 10, -4 }, { -44063, 10, -4 }, { 172, 10, -3 }, { -11106, 10, -4 }, { -33766, 10, -4 }, { -10218, 10, -4 }, { 1463, 10, -3 }, { -21187, 10, -4 }, { 1721, 10, -3 }, { 25191, 10, -4 }, { -22606, 10, -4 }, { -34085, 10, -4 }, { 30103, 10, -4 }, { 38082, 10, -4 }, { 40538, 10, -4 }, { 1208, 10, -4 }, { -2759, 10, -4 }, { -21024, 10, -4 }, { 9335, 10, -4 }, { 23418, 10, -4 }, { -42414, 10, -4 }, { 46207, 10, -4 }, { 50626, 10, -4 }, { 41946, 10, -4 } }, y { { -20006, 10, -4 }, { -24749, 10, -4 }, { 10991, 10, -4 }, { 13964, 10, -4 }, { -5571, 10, -4 }, { -7086, 10, -4 }, { 7282, 10, -4 }, { 8646, 10, -4 }, { 12988, 10, -4 }, { -3196, 10, -4 }, { 15076, 10, -4 }, { -13298, 10, -4 }, { 5716, 10, -4 }, { -8504, 10, -4 }, { 9768, 10, -4 }, { -2022, 10, -4 }, { 24088, 10, -4 }, { -9579, 10, -4 }, { 23063, 10, -4 }, { -8322, 10, -4 }, { 24269, 10, -4 }, { -12415, 10, -4 }, { 14813, 10, -4 }, { -6054, 10, -4 }, { -22219, 10, -4 } }, z { { 13053, 10, -4 }, { -1062, 10, -3 }, { 9524, 10, -4 }, { -1723, 10, -4 }, { -6114, 10, -4 }, { -544, 10, -4 }, { -1168, 10, -4 }, { -1291, 10, -4 }, { 4123, 10, -4 }, { 5754, 10, -4 }, { -7894, 10, -4 }, { -6096, 10, -4 }, { 4698, 10, -4 }, { 6185, 10, -4 }, { -7463, 10, -4 }, { -424, 10, -4 }, { -1193, 10, -4 }, { -10274, 10, -4 }, { 8153, 10, -4 }, { 11228, 10, -4 }, { -13425, 10, -4 }, { -339, 10, -4 }, { -12609, 10, -4 }, { -166, 10, -4 }, { 12289, 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 "0005EE2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512034, 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 { 45749, 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 { "10616163 171 18341615966074906022", "11578080 2 18193526017568677204", "12251169 10 18413108338047450484", "12346177 29 17560792260634621981", "12500047 106 17917993871361853557", "12553582 1 18261385612255770770", "12932764 1 18335697256322425356", "13221675 6 18408325492594504576", "13538477 17 18341894108024736172", "13760787 19 18410863191327991548", "14144814 61 18413671313707320076", "15242433 33 18410016528619586980", "15279307 12 18410577288066029098", "15375462 189 18408042913906352560", "15669948 3 18201156649955537199", "16752209 62 18059847415775662719", "17804303 29 18131635603499614145", "18186145 218 16949998145178073256", "18522851 12 18408326600764814174", "19050596 39 18335419084454828408", "19422 9 18408887368684828127", "20279233 1 15769779056666764652", "20281475 54 18409161130026908150", "20442098 301 18413666915966751206", "20645477 70 17822560638458273291", "20681677 155 18342464750607242128", "212916 134 17560237999500397241", "22445834 79 18408321094421347490", "2255824 54 18115030822274102956", "23402539 116 17846775214030009285", "23402655 69 18260267434589623172", "23463225 33 18409166584645806734", "23559900 14 17704360961525327540", "23598291 2 18407757023650371150", "474 4 17825112755692671060", "58051976 100 18335143098346238269", "74978 22 18200871885044712809", "77492 1 18409167735654973972" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29672, 10, -2 }, { 809, 10, -2 }, { 192, 10, -2 }, { 97, 10, -2 }, { 54, 10, -2 }, { 81, 10, -2 }, { 3, 10, -2 }, { 17, 10, -2 }, { 92, 10, -2 }, { 21, 10, -2 }, { -17, 10, -2 }, { -9, 10, -2 }, { 25, 10, -2 }, { -179, 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 { 638551, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1614, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 5, 21, 12, 17, 22, 3, 24, 2, 6, 7, 25, 13, 20, 11, 19, 8, 23, 4, 14, 15, 10, 18, 9, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.69", "13 0.62", "14 0.08", "15 -0.15", "16 -0.15", "17 0.4", "18 0.37", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.37", "23 0.15", "24 0.15", "25 0.45", "3 -0.57", "4 -0.6", "5 -0.54", "6 -0.49", "7 0.21", "8 0.1", "9 -0.14" } }, { 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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "6 5 6 7 9 12 13 rings", "6 8 10 11 14 15 16 rings" } } }, count { heavy-atom 16, 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 113 } }