PC-Compounds ::= { { id { id cid 69480999 }, 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 }, element { cl, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 11, 6, 6, 10, 11, 24, 12, 21, 9, 11, 13, 12, 22, 16, 17, 14, 15, 23, 15, 21, 25, 18, 26, 19, 27, 20, 28, 20, 29 }, order { single, double, single, double, single, single, single, single, triple, double, single, single, single, single, double, single, double, double, single, 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, 26, 27, 28, 29 }, conformers { { x { { 74609, 10, -4 }, { 8099, 10, -4 }, { -4723, 10, -3 }, { -45147, 10, -4 }, { 15743, 10, -4 }, { -41789, 10, -4 }, { -5846, 10, -3 }, { -7846, 10, -4 }, { -18242, 10, -4 }, { 29811, 10, -4 }, { 5891, 10, -4 }, { -31414, 10, -4 }, { -10622, 10, -4 }, { -34191, 10, -4 }, { -23793, 10, -4 }, { 35434, 10, -4 }, { 38043, 10, -4 }, { 49287, 10, -4 }, { 51896, 10, -4 }, { 57518, 10, -4 }, { -476, 10, -2 }, { -16128, 10, -4 }, { -2919, 10, -4 }, { 12754, 10, -4 }, { -25793, 10, -4 }, { 29732, 10, -4 }, { 33795, 10, -4 }, { 53541, 10, -4 }, { 58188, 10, -4 } }, y { { -2261, 10, -4 }, { -1636, 10, -3 }, { -19485, 10, -4 }, { -16241, 10, -4 }, { 4653, 10, -4 }, { -13856, 10, -4 }, { 18242, 10, -4 }, { 42, 10, -4 }, { -8958, 10, -4 }, { 3001, 10, -4 }, { -4698, 10, -4 }, { -4404, 10, -4 }, { 13599, 10, -4 }, { 9153, 10, -4 }, { 18154, 10, -4 }, { -9227, 10, -4 }, { 13604, 10, -4 }, { -10855, 10, -4 }, { 11977, 10, -4 }, { -253, 10, -4 }, { 14174, 10, -4 }, { -19535, 10, -4 }, { 20921, 10, -4 }, { 13807, 10, -4 }, { 28741, 10, -4 }, { -17885, 10, -4 }, { 23187, 10, -4 }, { -20436, 10, -4 }, { 20325, 10, -4 } }, z { { -1271, 10, -4 }, { 6405, 10, -4 }, { 6622, 10, -4 }, { -14989, 10, -4 }, { -713, 10, -4 }, { -3159, 10, -4 }, { 84, 10, -4 }, { 2178, 10, -4 }, { -166, 10, -4 }, { -847, 10, -4 }, { 2759, 10, -4 }, { -739, 10, -4 }, { 3945, 10, -4 }, { 1029, 10, -4 }, { 3369, 10, -4 }, { 2821, 10, -4 }, { -4642, 10, -4 }, { 2687, 10, -4 }, { -4773, 10, -4 }, { -1108, 10, -4 }, { 507, 10, -4 }, { -161, 10, -3 }, { 6175, 10, -4 }, { -3959, 10, -4 }, { 4851, 10, -4 }, { 5873, 10, -4 }, { -7519, 10, -4 }, { 5566, 10, -4 }, { -7752, 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 "0424322700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 653942, 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 { 40679, 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 { "10411042 1 18196090174339157663", "10595046 47 18410293623109483244", "11315181 36 17968097559508962878", "12091667 2 18411140246693638242", "12107183 9 17688306785973390664", "12166972 35 17822295733866402276", "12236239 1 18407760344166408484", "12616971 3 17603876606098928116", "13167823 11 18410291406769331882", "13288520 33 18342458166612281399", "14251764 18 18260264166994794768", "14528608 73 18408044035346328484", "15183329 4 18113611279436534828", "15196674 1 18409449202094601432", "15250474 111 18336531759920827954", "1577012 14 18260833713575137556", "15778101 99 18410859828695750209", "17834072 33 18410012152464552764", "17844677 252 18339088180310424648", "18681886 176 18342735248285802424", "18927931 339 18342181089555812975", "200 152 18411418431783312002", "20300324 65 18342739632577135841", "21236236 1 18411983572618466651", "21267235 1 18337398226448373842", "21709351 56 18333728026622821468", "220451 1 17821729412373949442", "23402539 116 18411979165433446884", "23536379 177 18409167701637958160", "23559900 14 18271800237728275960", "29717793 49 18272656727906915900", "300161 21 18408600344884749096", "3004659 81 18408041802185003952", "335352 9 18412542094566588189", "34934 24 18336826386677332993", "351380 180 18410856564531109168", "3545911 37 18410013204605160584", "4073 2 17968104148563977346", "4214541 1 18410012139226326884", "4325135 7 18412825793666042471", "5104073 3 18410292514543672192", "542803 24 17530967990646371308", "559249 180 18410854352079593846", "57724786 102 16226346892203704356", "59755656 215 18341055103939392094", "59755656 520 16877948234525421666", "67856867 119 18337954592881906444", "7495541 125 17775281699115531376", "9709674 26 18411428293234529998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40149, 10, -2 }, { 1633, 10, -2 }, { 188, 10, -2 }, { 76, 10, -2 }, { 1271, 10, -2 }, { 4, 10, -2 }, { 11, 10, -2 }, { -57, 10, -2 }, { 164, 10, -2 }, { -228, 10, -2 }, { 0, 10, 0 }, { -31, 10, -2 }, { 16, 10, -2 }, { -85, 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 { 858953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2226, 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 { 3, 10, 6, 9, 5, 4, 7, 11, 8, 2, 12, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.12", "11 0.54", "12 0.13", "13 -0.15", "14 0.07", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.18", "21 0.48", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "4 -0.52", "5 -0.55", "6 0.91", "7 -0.56", "8 0.09", "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 { "8", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 7 acceptor", "6 10 16 17 18 19 20 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 21, 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 2 } } }