PC-Compounds ::= { { id { id cid 17204 }, 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 { n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 4, 5, 6, 3, 13, 14, 9, 20, 21, 10, 22, 23, 7, 8, 11, 24, 12, 25, 26, 27, 28, 29, 30, 31, 13, 32, 13, 33, 15, 16, 17, 34, 18, 35, 19, 36, 19, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 41384, 10, -4 }, { -14088, 10, -4 }, { -19931, 10, -4 }, { 47196, 10, -4 }, { 50122, 10, -4 }, { 27409, 10, -4 }, { 20509, 10, -4 }, { 20486, 10, -4 }, { 46585, 10, -4 }, { 52771, 10, -4 }, { 669, 10, -3 }, { 6666, 10, -4 }, { -163, 10, -4 }, { -33785, 10, -4 }, { -40691, 10, -4 }, { -40702, 10, -4 }, { -5451, 10, -3 }, { -54523, 10, -4 }, { -61426, 10, -4 }, { 42196, 10, -4 }, { 57676, 10, -4 }, { 45923, 10, -4 }, { 59696, 10, -4 }, { 25752, 10, -4 }, { 25684, 10, -4 }, { 5176, 10, -3 }, { 36235, 10, -4 }, { 51328, 10, -4 }, { 5724, 10, -3 }, { 43523, 10, -4 }, { 59652, 10, -4 }, { 1396, 10, -4 }, { 1347, 10, -4 }, { -35392, 10, -4 }, { -35414, 10, -4 }, { -59886, 10, -4 }, { -59909, 10, -4 }, { -72185, 10, -4 } }, y { { 1282, 10, -4 }, { -6302, 10, -4 }, { 4785, 10, -4 }, { 12832, 10, -4 }, { -8357, 10, -4 }, { -628, 10, -4 }, { -1886, 10, -4 }, { -1258, 10, -4 }, { 25113, 10, -4 }, { -20258, 10, -4 }, { -3776, 10, -4 }, { -3147, 10, -4 }, { -4396, 10, -4 }, { 2893, 10, -4 }, { 1632, 10, -4 }, { 2261, 10, -4 }, { -262, 10, -4 }, { 367, 10, -4 }, { -895, 10, -4 }, { 1495, 10, -3 }, { 10841, 10, -4 }, { -11839, 10, -4 }, { -365, 10, -3 }, { -1534, 10, -4 }, { -19, 10, -3 }, { 2339, 10, -3 }, { 27863, 10, -4 }, { 33634, 10, -4 }, { -17114, 10, -4 }, { -25657, 10, -4 }, { -27248, 10, -4 }, { -4781, 10, -4 }, { -361, 10, -3 }, { 2118, 10, -4 }, { 324, 10, -3 }, { -1243, 10, -4 }, { -124, 10, -4 }, { -2369, 10, -4 } }, z { { -2, 10, -3 }, { -168, 10, -4 }, { 125, 10, -4 }, { 6525, 10, -4 }, { -6408, 10, -4 }, { -54, 10, -4 }, { 12004, 10, -4 }, { -12149, 10, -4 }, { -2321, 10, -4 }, { 2579, 10, -4 }, { 11969, 10, -4 }, { -12183, 10, -4 }, { -124, 10, -4 }, { 79, 10, -4 }, { 12134, 10, -4 }, { -12018, 10, -4 }, { 12091, 10, -4 }, { -1206, 10, -3 }, { -4, 10, -4 }, { 16048, 10, -4 }, { 9089, 10, -4 }, { -15917, 10, -4 }, { -8968, 10, -4 }, { 21518, 10, -4 }, { -21634, 10, -4 }, { -11817, 10, -4 }, { -4607, 10, -4 }, { 2648, 10, -4 }, { 12071, 10, -4 }, { 4866, 10, -4 }, { -2277, 10, -4 }, { 21407, 10, -4 }, { -21648, 10, -4 }, { 21613, 10, -4 }, { -21464, 10, -4 }, { 21477, 10, -4 }, { -21478, 10, -4 }, { -37, 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 "0000433400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 624461, 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 { 15223, 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 17023182790290617228", "106641 1 15502658269246028308", "10912923 1 17847061081961496619", "11128504 68 18202562903773719041", "11287383 113 18341334469564797203", "12107183 9 15550262488358796451", "12166972 35 18334581239008905780", "12236239 1 18202563982295573157", "12507557 5 17167863080404237845", "12596602 18 18409169935158115489", "12616971 3 17846774100752232356", "12916748 109 18259704493120465784", "13167372 99 18201726106711046257", "13533116 47 18409450242004435306", "13675066 3 17675926512345563598", "13760787 5 18201718448651968585", "13955234 65 18335415743276591498", "1420 363 17967255282378977099", "14251764 18 17704067391989088162", "14528608 73 14779559984293172918", "15183329 4 15913332394469534497", "15788980 27 18343581815666097663", "17844677 252 18409732824433796797", "19489759 90 16370722630639509053", "200 152 16805323297557844835", "20281389 69 17704353256237798497", "21033648 29 18114726205702605349", "21033650 10 16342049574462445736", "21267235 1 15936704700736230499", "21641784 216 17274278204485436912", "23081809 10 17632295683500418809", "23402539 116 17917709067986039449", "23402655 69 16056886801761307209", "23522609 53 17274282641560842785", "23536379 177 17775286045047434683", "23557571 272 16878226355523206911", "23559900 14 16732980873683456451", "26918003 58 15430037669382726225", "300161 21 16660634151585423305", "3004659 81 17418379073893876206", "34797466 226 17385736793467038070", "3545911 37 16298387938243835919", "4072396 5 14851874868394239184", "4214541 1 15626223507794282419", "5104073 3 17988637540707556578", "542803 24 17703792526650404961", "59755656 215 17095523950595672203", "59755656 520 18343863312862086527", "7495541 125 17489862769336618443", "90127 26 18187082827931772601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37607, 10, -2 }, { 1554, 10, -2 }, { 136, 10, -2 }, { 129, 10, -2 }, { 866, 10, -2 }, { 49, 10, -2 }, { 0, 10, 0 }, { 67, 10, -2 }, { -4, 10, -2 }, { -335, 10, -2 }, { -2, 10, -2 }, { 83, 10, -2 }, { -4, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 787179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2139, 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 { 1, 2, 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 { "26", "1 -0.84", "11 -0.15", "12 -0.15", "13 0.18", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "24 0.15", "25 0.15", "3 -0.18", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.37", "5 0.37", "6 0.1", "7 -0.15", "8 -0.15" } }, { 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 { 5, 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 { "3", "1 1 cation", "6 14 15 16 17 18 19 rings", "6 6 7 8 11 12 13 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 } } }