PC-Compounds ::= { { id { id cid 67997550 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18 }, aid2 { 19, 34, 16, 8, 16, 28, 6, 7, 10, 6, 9, 12, 20, 11, 21, 13, 14, 11, 22, 15, 23, 24, 25, 26, 27, 17, 29, 18, 30, 16, 31, 19, 32, 19, 33 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 23, right 15, rtop 16, rbottom 31, parity any, 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 }, conformers { { x { { -71195, 10, -4 }, { -7633, 10, -4 }, { -16099, 10, -4 }, { 32182, 10, -4 }, { 55793, 10, -4 }, { 42692, 10, -4 }, { 34773, 10, -4 }, { -30118, 10, -4 }, { 58383, 10, -4 }, { 18519, 10, -4 }, { 47873, 10, -4 }, { 67028, 10, -4 }, { -38747, 10, -4 }, { -35293, 10, -4 }, { 7405, 10, -4 }, { -6191, 10, -4 }, { -5255, 10, -3 }, { -49095, 10, -4 }, { -57725, 10, -4 }, { 40744, 10, -4 }, { 26948, 10, -4 }, { 68547, 10, -4 }, { 17518, 10, -4 }, { 49902, 10, -4 }, { 70482, 10, -4 }, { 63907, 10, -4 }, { 75471, 10, -4 }, { -13243, 10, -4 }, { -34847, 10, -4 }, { -29274, 10, -4 }, { 7888, 10, -4 }, { -59222, 10, -4 }, { -53014, 10, -4 }, { -73, 10, -1 } }, y { { -251, 10, -3 }, { -16053, 10, -4 }, { 5513, 10, -4 }, { -479, 10, -4 }, { -4559, 10, -4 }, { -9308, 10, -4 }, { 13101, 10, -4 }, { 3478, 10, -4 }, { 9022, 10, -4 }, { -5431, 10, -4 }, { 1785, 10, -3 }, { -14002, 10, -4 }, { 14257, 10, -4 }, { -9315, 10, -4 }, { 2123, 10, -4 }, { -4051, 10, -4 }, { 12243, 10, -4 }, { -11328, 10, -4 }, { -55, 10, -3 }, { -19915, 10, -4 }, { 20314, 10, -4 }, { 12844, 10, -4 }, { -16122, 10, -4 }, { 28415, 10, -4 }, { -18449, 10, -4 }, { -2203, 10, -3 }, { -8904, 10, -4 }, { 15157, 10, -4 }, { 24276, 10, -4 }, { -18146, 10, -4 }, { 12766, 10, -4 }, { 20677, 10, -4 }, { -21339, 10, -4 }, { -11943, 10, -4 } }, z { { -513, 10, -4 }, { 3087, 10, -4 }, { -721, 10, -4 }, { 1148, 10, -4 }, { -1957, 10, -4 }, { -1334, 10, -4 }, { 3008, 10, -4 }, { -655, 10, -4 }, { -98, 10, -4 }, { 1805, 10, -4 }, { 2388, 10, -4 }, { -4597, 10, -4 }, { -2641, 10, -4 }, { 1386, 10, -4 }, { 313, 10, -4 }, { 1085, 10, -4 }, { -2591, 10, -4 }, { 1438, 10, -4 }, { -552, 10, -4 }, { -2785, 10, -4 }, { 5173, 10, -4 }, { -527, 10, -4 }, { 3547, 10, -4 }, { 3889, 10, -4 }, { 4788, 10, -4 }, { -11364, 10, -4 }, { -9362, 10, -4 }, { -2285, 10, -4 }, { -4243, 10, -4 }, { 299, 10, -3 }, { -1703, 10, -4 }, { -4148, 10, -4 }, { 3035, 10, -4 }, { 1032, 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 "040D8F6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 557213, 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 { 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 { "10595046 47 18412824698354254273", "10968037 39 18334574655825711047", "11287383 113 18412263951930026450", "11315181 36 18342178873737595585", "11524674 6 16200432498849478727", "11719270 70 18060416881416368950", "12107183 9 17616529562599228144", "12166972 35 18408608071478803700", "12236239 1 18202565081174269649", "12616971 3 17489580186643558460", "12730499 353 18408889529586550450", "12916748 109 18408604755589419216", "13167372 99 18130793317384373520", "13533116 47 13542197052384065060", "1420 363 18261115183597289931", "14251764 18 18260261963454980392", "14251764 46 18410572881344856066", "14341114 176 18410296929706988384", "14528608 73 18408321098890485530", "14933364 13 18410013238579803061", "15183329 4 18411984628943064314", "15716309 27 18131069342485012967", "15778101 99 18339925901509036913", "17834072 33 18342737433764798870", "17834076 25 16660363679539549499", "17844677 252 18412832373550989728", "19489759 90 17748544840460907177", "20281389 69 18333729117491883504", "20645477 70 18272938194246550350", "21267235 1 18410580577926257001", "21315763 28 18411980251980953839", "220451 1 14562530690947308560", "221357 26 18413388722588037568", "22224240 67 13767929048518827912", "23035841 295 18341895186536151283", "23402539 116 18342734126486974421", "23536379 177 18342176656906528410", "23559900 14 18340200898799105841", "29717793 49 17632865205175867804", "300161 21 17676198066174673883", "3004659 81 18408604747795731936", "3014965 18 18411417268285388470", "328311 84 18408611352648779386", "335352 9 18410858751202362574", "34797466 226 17989213667477924772", "3545911 37 18334295362011911171", "4073 2 18041002899046263122", "4214541 1 18410573989451719185", "42788 4 18410573985156738880", "4325135 7 18343017805219757927", "5104073 3 18335420157806172096", "542803 24 18410854369222351336", "54446538 1 18342457027918823648", "59755656 215 18334016051741448446", "59755656 520 17967529086497280643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 1918, 10, -2 }, { 155, 10, -2 }, { 64, 10, -2 }, { 263, 10, -2 }, { 21, 10, -2 }, { 1, 10, -2 }, { -41, 10, -2 }, { 152, 10, -2 }, { -85, 10, -2 }, { -1, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 }, { 72, 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 { 797789, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 208, 10, 0 } } } } }, 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, 11, 9, 13, 5, 10, 12, 7, 16, 15, 3, 2, 14, 8, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.53", "10 -0.18", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.62", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.37", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 0.03", "5 -0.14", "6 -0.15", "7 -0.15", "8 0.12", "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 donor", "1 2 acceptor", "1 3 donor", "6 4 5 6 7 9 11 rings", "6 8 13 14 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }