PC-Compounds ::= { { id { id cid 26679967 }, 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, 35, 36, 37, 38 }, element { o, o, o, n, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21 }, aid2 { 9, 18, 22, 9, 10, 30, 13, 18, 35, 7, 19, 22, 38, 9, 11, 12, 23, 14, 15, 24, 25, 26, 27, 28, 29, 16, 17, 16, 31, 17, 32, 33, 34, 19, 20, 21, 36, 22, 37 }, order { double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -49448, 10, -4 }, { 22775, 10, -4 }, { 74365, 10, -4 }, { -41496, 10, -4 }, { 14096, 10, -4 }, { 42943, 10, -4 }, { 55572, 10, -4 }, { -65343, 10, -4 }, { -51255, 10, -4 }, { -27446, 10, -4 }, { -70243, 10, -4 }, { -75089, 10, -4 }, { 247, 10, -4 }, { -19076, 10, -4 }, { -2197, 10, -3 }, { -5229, 10, -4 }, { -8124, 10, -4 }, { 2383, 10, -3 }, { 37675, 10, -4 }, { 43944, 10, -4 }, { 56341, 10, -4 }, { 62929, 10, -4 }, { -6501, 10, -3 }, { -70685, 10, -4 }, { -63484, 10, -4 }, { -80226, 10, -4 }, { -76273, 10, -4 }, { -84966, 10, -4 }, { -71499, 10, -4 }, { -44625, 10, -4 }, { -23224, 10, -4 }, { -2778, 10, -3 }, { 649, 10, -4 }, { -398, 10, -3 }, { 17348, 10, -4 }, { 38668, 10, -4 }, { 6184, 10, -3 }, { 59495, 10, -4 } }, y { { 16675, 10, -4 }, { -20537, 10, -4 }, { 11101, 10, -4 }, { -5211, 10, -4 }, { 1341, 10, -4 }, { -2601, 10, -4 }, { 2325, 10, -4 }, { -1286, 10, -4 }, { 4648, 10, -4 }, { -3552, 10, -4 }, { -5503, 10, -4 }, { 8644, 10, -4 }, { -293, 10, -4 }, { -14622, 10, -4 }, { 9147, 10, -4 }, { -12993, 10, -4 }, { 10775, 10, -4 }, { -8501, 10, -4 }, { -3123, 10, -4 }, { 1051, 10, -4 }, { 5833, 10, -4 }, { 6682, 10, -4 }, { -10144, 10, -4 }, { 3058, 10, -4 }, { -12888, 10, -4 }, { -9961, 10, -4 }, { 176, 10, -2 }, { 4106, 10, -4 }, { 1188, 10, -3 }, { -14808, 10, -4 }, { -24569, 10, -4 }, { 18184, 10, -4 }, { -21998, 10, -4 }, { 20725, 10, -4 }, { 10891, 10, -4 }, { 212, 10, -4 }, { 9177, 10, -4 }, { 2635, 10, -4 } }, z { { 1386, 10, -4 }, { -2676, 10, -4 }, { 2429, 10, -4 }, { -1438, 10, -4 }, { 233, 10, -4 }, { 117, 10, -2 }, { 12344, 10, -4 }, { -1278, 10, -4 }, { -286, 10, -4 }, { -101, 10, -3 }, { 12563, 10, -4 }, { -7577, 10, -4 }, { -171, 10, -4 }, { -2414, 10, -4 }, { 814, 10, -4 }, { -1994, 10, -4 }, { 1235, 10, -4 }, { -1001, 10, -4 }, { -64, 10, -4 }, { -12662, 10, -4 }, { -11678, 10, -4 }, { 1546, 10, -4 }, { -7745, 10, -4 }, { 19387, 10, -4 }, { 17007, 10, -4 }, { 11996, 10, -4 }, { -1377, 10, -4 }, { -8895, 10, -4 }, { -17407, 10, -4 }, { -2723, 10, -4 }, { -384, 10, -3 }, { 1981, 10, -4 }, { -3151, 10, -4 }, { 2661, 10, -4 }, { 1597, 10, -4 }, { -22064, 10, -4 }, { -20394, 10, -4 }, { 21699, 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 "01971A9F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 606065, 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 { 50747, 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 { "10 15 18260266364767908274", "10319688 140 17273991133493368030", "106641 1 17676209108182092681", "10968037 39 18272369780920200303", "11315181 36 17274822468274835667", "11724838 91 17967816080395683470", "12091667 2 18407759249313790343", "12236239 1 17821445755105335866", "12390115 104 17845385349295709313", "125118 31 17676206849235556477", "12516196 113 17989487424751721761", "12596602 18 17240765073343972745", "12730499 353 17775571918630092286", "12838862 33 18341314657065491372", "13073987 5 18336831879813839107", "13533116 47 17560523898114581166", "13668630 136 11384119652346532116", "14123256 10 18343021090374029229", "14251764 18 17894349999209391959", "14251764 46 18259985976449506822", "14933364 13 15913331286425949137", "15048467 5 18409166614663118100", "15348495 7 13984959453533137581", "17093844 174 17095522890856652873", "18335252 98 18410580595824142219", "20281389 69 18260827081396578620", "21150785 3 16487254378645544069", "220451 1 16271924896396758287", "221357 26 16271929307491610792", "22224240 67 18113334236945441946", "23035841 295 9367343747981239317", "23198884 109 15698002933848637051", "23536379 177 16370723721328924677", "23559900 14 17632288025315300161", "246663 6 9871749113469625901", "28498 318 9295297131331113345", "300161 21 18408884031516546102", "34797466 226 17704078408422206884", "3545911 37 18343585135512417054", "4073 2 18259708921121563242", "4325135 7 18334012787238781980", "4340502 62 16877662352954878842", "4463277 17 18413108355649163445", "5104073 3 18266744571931949883", "5486654 2 18272651255216695238", "5758199 1 18202289087467469947", "59682541 35 18337113457996463419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41522, 10, -2 }, { 2112, 10, -2 }, { 133, 10, -2 }, { 96, 10, -2 }, { 504, 10, -2 }, { 23, 10, -2 }, { 4, 10, -2 }, { -619, 10, -2 }, { 125, 10, -2 }, { 34, 10, -2 }, { -8, 10, -2 }, { -55, 10, -2 }, { -2, 10, -2 }, { 33, 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 { 876226, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 11, 6, 9, 3, 8, 10, 4, 7, 5, 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 -0.57", "10 0.12", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.63", "19 0.44", "2 -0.57", "20 -0.14", "21 -0.14", "22 0.62", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.37", "4 -0.55", "5 -0.55", "6 -0.51", "7 -0.37", "8 0.06", "9 0.57" } }, { 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 { 6, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "3 8 11 12 hydrophobe", "6 10 13 14 15 16 17 rings", "6 6 7 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 14 } } }