PC-Compounds ::= { { id { id cid 70187067 }, 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 }, element { br, o, o, o, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19 }, aid2 { 10, 11, 17, 12, 18, 18, 6, 7, 10, 8, 9, 11, 20, 13, 21, 14, 22, 15, 16, 13, 14, 23, 24, 16, 25, 26, 27, 28, 29, 19, 30, 31, 32 }, order { single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 6875, 10, -4 }, { 45835, 10, -4 }, { -4044, 10, -3 }, { -45291, 10, -4 }, { 14123, 10, -4 }, { 19, 10, -4 }, { 23235, 10, -4 }, { -6776, 10, -4 }, { -6786, 10, -4 }, { 18714, 10, -4 }, { 36938, 10, -4 }, { -27176, 10, -4 }, { -20373, 10, -4 }, { -20382, 10, -4 }, { 32416, 10, -4 }, { 41527, 10, -4 }, { 59694, 10, -4 }, { -48906, 10, -4 }, { -63248, 10, -4 }, { 19797, 10, -4 }, { -1625, 10, -4 }, { -1641, 10, -4 }, { -25604, 10, -4 }, { -2562, 10, -3 }, { 36182, 10, -4 }, { 52022, 10, -4 }, { 65321, 10, -4 }, { 62512, 10, -4 }, { 62512, 10, -4 }, { -6528, 10, -3 }, { -6974, 10, -3 }, { -65337, 10, -4 } }, y { { -29953, 10, -4 }, { 1634, 10, -3 }, { 10567, 10, -4 }, { -12333, 10, -4 }, { -191, 10, -3 }, { 1297, 10, -4 }, { 865, 10, -3 }, { 2865, 10, -4 }, { 284, 10, -3 }, { -15082, 10, -4 }, { 6039, 10, -4 }, { 752, 10, -3 }, { 5977, 10, -4 }, { 5952, 10, -4 }, { -17694, 10, -4 }, { -7133, 10, -4 }, { 12946, 10, -4 }, { -641, 10, -4 }, { 3753, 10, -4 }, { 18975, 10, -4 }, { 1699, 10, -4 }, { 1655, 10, -4 }, { 7191, 10, -4 }, { 7147, 10, -4 }, { -27893, 10, -4 }, { -9873, 10, -4 }, { 2234, 10, -3 }, { 7529, 10, -4 }, { 7539, 10, -4 }, { 972, 10, -3 }, { -5047, 10, -4 }, { 9513, 10, -4 } }, z { { 13, 10, -4 }, { -9, 10, -4 }, { 1, 10, -4 }, { -25, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -4, 10, -4 }, { 12079, 10, -4 }, { -1208, 10, -3 }, { 7, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { 12082, 10, -4 }, { -12079, 10, -4 }, { 8, 10, -4 }, { 4, 10, -4 }, { -8, 10, -4 }, { 9, 10, -4 }, { 5, 10, -4 }, { -9, 10, -4 }, { 21585, 10, -4 }, { -21588, 10, -4 }, { 21529, 10, -4 }, { -21524, 10, -4 }, { 13, 10, -4 }, { 5, 10, -4 }, { -13, 10, -4 }, { -9101, 10, -4 }, { 9091, 10, -4 }, { 8931, 10, -4 }, { 136, 10, -4 }, { -9043, 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 "042EF83B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 69339, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "11287383 113 18334576845467819233", "11401426 45 16587740941437200821", "12107183 9 17405715779248728073", "12236239 1 17775005665545866752", "12403259 415 18040712520227327140", "12592029 89 18336261241410515890", "12730499 353 18408047299184051714", "12788726 201 17203616939222880467", "13167823 11 18341611478113292495", "13533116 47 18130506340438401362", "13631057 29 18200308969915507039", "13760787 19 18131066035344331823", "14341114 176 18412269415392424357", "14341114 328 18060139821428174139", "14787075 74 18201717388101306915", "15048467 5 18412826880878486401", "15342168 16 18262523714275861364", "15375358 24 17313110743316935777", "17349148 13 13984665824025494435", "17834072 33 18342175561547443021", "17980427 23 17023474181998460550", "200 152 18342175549105646385", "20279233 1 17458070347954548152", "20344682 1 17967812751600636101", "204376 136 18409450306328392922", "20600515 1 16153438228873549909", "20645477 70 18337108952280610414", "21065198 48 18201443519406059257", "21267235 1 18200600202851828598", "22079108 93 18271519901007185984", "22224240 67 18335697281954624289", "22854114 59 18333452036461668140", "23402539 116 16950558909109100919", "23557571 272 16951129452327520223", "23559900 14 18410569634919643673", "239999 70 18271529684911648710", "300161 21 18335416855656880533", "335352 9 18411141338744109182", "33824 294 18334858281879884826", "3545911 37 18411420626712170660", "4072396 5 14562525176346489313", "42630746 31 18412262818449219334", "4325135 7 18411698815843604367", "4340502 62 18411420626290268467", "474 4 18341614854237324544", "474229 33 18410293648404799730", "5104073 3 18188773834097663513", "542803 24 17704355459228973265", "5486654 2 18341897428034215630", "59755656 520 18410569626366768846", "621550 34 18186796933433435478", "69090 78 18186519908090536883", "77492 1 17703784765676123586", "77779 3 18411700941952668437", "8272917 22 18270123387737299615" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37935, 10, -2 }, { 1202, 10, -2 }, { 2, 10, 0 }, { 93, 10, -2 }, { 594, 10, -2 }, { 174, 10, -2 }, { 0, 10, 0 }, { -409, 10, -2 }, { 0, 10, 0 }, { -192, 10, -2 }, { 0, 10, 0 }, { 43, 10, -2 }, { -12, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 799293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2202, 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, 28, 19, 27, 21, 5, 26, 6, 7, 14, 9, 3, 10, 12, 2, 11, 29, 13, 17, 31, 16, 25, 30, 15, 20, 22, 18, 23, 24, 8, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.11", "10 0.11", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.28", "18 0.66", "19 0.06", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.23", "4 -0.57", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "5", "1 1 hydrophobe", "1 2 acceptor", "1 4 acceptor", "6 5 7 10 11 15 16 rings", "6 6 8 9 12 13 14 rings" } } }, count { heavy-atom 19, 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 1 } } }