PC-Compounds ::= { { id { id cid 946154 }, 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 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 14, 14, 15, 15, 17 }, aid2 { 13, 12, 16, 9, 16, 8, 9, 18, 13, 17, 9, 10, 12, 11, 13, 14, 19, 15, 20, 21, 16, 22, 17, 23, 24 }, order { single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, double, single, double, 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 }, conformers { { x { { -22943, 10, -4 }, { 39536, 10, -4 }, { 851, 10, -4 }, { 55069, 10, -4 }, { -6741, 10, -4 }, { -42487, 10, -4 }, { 16455, 10, -4 }, { -20842, 10, -4 }, { 2655, 10, -4 }, { 20058, 10, -4 }, { -26549, 10, -4 }, { 26011, 10, -4 }, { -28986, 10, -4 }, { 3281, 10, -3 }, { -40408, 10, -4 }, { 43371, 10, -4 }, { -4786, 10, -3 }, { -3535, 10, -4 }, { 127, 10, -2 }, { -21043, 10, -4 }, { 24779, 10, -4 }, { 35765, 10, -4 }, { -45236, 10, -4 }, { -58705, 10, -4 } }, y { { 27134, 10, -4 }, { -8631, 10, -4 }, { -21112, 10, -4 }, { 7569, 10, -4 }, { 1199, 10, -4 }, { 10378, 10, -4 }, { -4183, 10, -4 }, { 56, 10, -4 }, { -8974, 10, -4 }, { 8988, 10, -4 }, { -12467, 10, -4 }, { -12339, 10, -4 }, { 11082, 10, -4 }, { 12979, 10, -4 }, { -13596, 10, -4 }, { 3894, 10, -4 }, { -1975, 10, -4 }, { 10748, 10, -4 }, { 15762, 10, -4 }, { -21714, 10, -4 }, { -22448, 10, -4 }, { 22832, 10, -4 }, { -23263, 10, -4 }, { -2314, 10, -4 } }, z { { -268, 10, -3 }, { -4543, 10, -4 }, { 2069, 10, -4 }, { -898, 10, -4 }, { -81, 10, -4 }, { -1265, 10, -4 }, { 621, 10, -4 }, { -84, 10, -4 }, { 946, 10, -4 }, { 4968, 10, -4 }, { 1063, 10, -4 }, { -3862, 10, -4 }, { -1211, 10, -4 }, { 451, 10, -3 }, { 1049, 10, -4 }, { -476, 10, -4 }, { -127, 10, -4 }, { -1414, 10, -4 }, { 9137, 10, -4 }, { 2, 10, -1 }, { -7479, 10, -4 }, { 7929, 10, -4 }, { 1933, 10, -4 }, { -19, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000E6FEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 553814, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10498660 4 18334288734819806133", "10608611 8 18411979126784048209", "10646746 165 18337390448478709740", "11471102 20 18272933817347522478", "11615757 297 17489309706598294747", "12107183 9 17540523631207043112", "12236239 1 17240480325517493704", "12403259 415 18273208729387748256", "12596602 18 16660647400958586872", "12916748 109 18408609162478793160", "13081056 2 18341894108209346000", "13214271 11 18410291437145222615", "14251764 18 18186513325007848490", "15196674 1 18411419479539021800", "17802600 8 18413105073835447320", "18186145 218 18202292368215724978", "200 152 17632858633353723859", "20510252 161 18412545388484302697", "20645477 70 17703799063833729966", "21267235 1 18337679710705940075", "21652331 79 18410291410884873181", "221357 26 18201719535268482756", "22182937 141 18127416648778055329", "2297311 6 18411992368305352565", "23402539 116 18410848901766017502", "23402655 69 18202846552156576470", "23557571 272 18342182167476442589", "23559900 14 18268988700559711706", "2916195 48 18200303433612719200", "3268164 11 18114172034772483637", "351380 180 18410008853523494072", "3545911 37 18411420613558119989", "4028521 119 18334287635608527421", "4214541 1 18411700950284263577", "474 4 16878797161246288164", "4990 188 18130794451503321526", "5104073 3 18410575041782160571", "5281201 14 18201445744383579084", "542803 24 17313105262949163524", "58051976 378 18411981351545485295", "69090 78 18201717392095756438", "77779 3 18412827979746269623", "9709674 26 18411706482250094407" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32415, 10, -2 }, { 1041, 10, -2 }, { 204, 10, -2 }, { 65, 10, -2 }, { 387, 10, -2 }, { 71, 10, -2 }, { 1, 10, -2 }, { 127, 10, -2 }, { -42, 10, -2 }, { -118, 10, -2 }, { -7, 10, -2 }, { 9, 10, -2 }, { 3, 10, -2 }, { 52, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 690596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1801, 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, 10, 8, 11, 9, 2, 6, 7, 12, 5, 4, 3 } } } } }, 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 -0.18", "10 -0.15", "11 -0.15", "12 -0.07", "13 0.49", "14 -0.14", "15 -0.15", "16 0.71", "17 0.16", "18 0.37", "19 0.15", "2 -0.23", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.55", "6 -0.62", "7 0.01", "8 0.12", "9 0.62" } }, { 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 { 3, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 2 7 10 12 14 16 rings", "6 6 8 11 13 15 17 rings" } } }, count { heavy-atom 17, 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 } } }