PC-Compound ::= { id { id cid 5546 }, 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 }, element { n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 14, 14, 15, 15, 17, 17, 18, 18, 19 }, aid2 { 8, 9, 11, 12, 11, 16, 13, 16, 12, 25, 26, 13, 27, 28, 16, 29, 30, 10, 12, 11, 13, 14, 15, 17, 20, 18, 21, 19, 22, 19, 23, 24 }, order { double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 42, 10, -4 }, { -9418, 10, -4 }, { -31227, 10, -4 }, { -35935, 10, -4 }, { 12882, 10, -4 }, { -18087, 10, -4 }, { -53343, 10, -4 }, { 846, 10, -3 }, { -13149, 10, -4 }, { 22472, 10, -4 }, { -18066, 10, -4 }, { 3778, 10, -4 }, { -22638, 10, -4 }, { 29265, 10, -4 }, { 29273, 10, -4 }, { -395, 10, -2 }, { 42803, 10, -4 }, { 42811, 10, -4 }, { 49576, 10, -4 }, { 24135, 10, -4 }, { 24148, 10, -4 }, { 48072, 10, -4 }, { 48086, 10, -4 }, { 60116, 10, -4 }, { 8883, 10, -4 }, { 21889, 10, -4 }, { -25153, 10, -4 }, { -906, 10, -3 }, { -59941, 10, -4 }, { -56494, 10, -4 } }, y { { 72, 10, -2 }, { -18805, 10, -4 }, { -11027, 10, -4 }, { 12486, 10, -4 }, { -26905, 10, -4 }, { 27967, 10, -4 }, { -3172, 10, -4 }, { -3251, 10, -4 }, { 448, 10, -3 }, { 233, 10, -4 }, { -8589, 10, -4 }, { -16103, 10, -4 }, { 14525, 10, -4 }, { 1923, 10, -4 }, { 1917, 10, -4 }, { -407, 10, -4 }, { 5285, 10, -4 }, { 5278, 10, -4 }, { 6962, 10, -4 }, { 653, 10, -4 }, { 644, 10, -4 }, { 6596, 10, -4 }, { 6585, 10, -4 }, { 9579, 10, -4 }, { -3621, 10, -3 }, { -25721, 10, -4 }, { 35218, 10, -4 }, { 29968, 10, -4 }, { 4483, 10, -4 }, { -12774, 10, -4 } }, z { { 1, 10, -4 }, { -5, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -12077, 10, -4 }, { 12082, 10, -4 }, { 1, 10, -4 }, { -12081, 10, -4 }, { 12078, 10, -4 }, { -3, 10, -4 }, { -21582, 10, -4 }, { 21589, 10, -4 }, { -21488, 10, -4 }, { 21481, 10, -4 }, { -6, 10, -4 }, { 59, 10, -4 }, { -4465, 10, -4 }, { -94, 10, -4 }, { -4128, 10, -4 }, { 0, 10, 0 }, { -1, 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 "000015AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 804491, 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 { 5079, 10, -2 } }, { 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 18410855417200198597", "10646746 165 18341610400224148848", "10670039 82 18262249824279915540", "11132069 177 18412826901814960373", "11963148 33 18262796401692384587", "12236239 1 17676766548299134376", "12390115 104 18129958762695373577", "12403814 3 17458058270722796301", "12596602 18 17240766241575109648", "12916748 109 18411141346511221064", "13140716 1 18194120948222013755", "13538477 17 17968376878881673866", "13583140 156 16298678277468887433", "13862211 1 18338230570279158215", "15042514 8 18265053711547585947", "15196674 1 18338517435186299463", "15536298 74 18341051800735235174", "16945 1 18410856585573344519", "18186145 218 17775010076698624634", "200 152 15357692007139627081", "20510252 161 18343585122569740056", "20645477 56 18272650194866025960", "20645477 70 16558480712366023532", "20715895 44 17463109259664299853", "21501502 16 18195247711406863003", "21524375 3 18334294258205537050", "23048698 100 16877941646436037376", "23366157 5 17970352503534751146", "23402539 116 18341324591092621935", "23557571 272 18202013113616034133", "23559900 14 17980471270179334955", "26918003 58 14418131829182923748", "2748010 2 18193561060564612519", "3268164 11 18343291578951140669", "34934 24 18411692172099117375", "350125 39 18193841440134836334", "4340502 62 16660368065371195771", "43471831 8 18335417928734521186", "474 4 16807585117578361332", "474229 33 18409448111273193515", "4990 188 17704077282924146742", "5104073 3 18265901263714323059", "58051976 378 18411420591972488093", "59755656 215 18411140195571158622", "6333272 397 18410292527729409416", "633830 44 18060697299429788524", "69090 78 17560798865956966350", "7364860 26 18127127481446196014", "77492 1 17676201420802529774", "8272917 22 16805314466767740946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35614, 10, -2 }, { 94, 10, -1 }, { 194, 10, -2 }, { 92, 10, -2 }, { 6, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 }, { -233, 10, -2 }, { 0, 10, 0 }, { -106, 10, -2 }, { 0, 10, 0 }, { 122, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 797134, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.62", "11 0.62", "12 0.41", "13 0.41", "14 -0.15", "15 -0.15", "16 0.72", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.4", "28 0.4", "29 0.4", "3 -0.62", "30 0.4", "4 -0.62", "5 -0.9", "6 -0.9", "7 -0.9", "8 0.31", "9 0.31" } }, { 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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 1 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 donor", "3 2 5 12 cation", "4 3 4 7 16 cation", "6 1 2 8 9 11 12 rings", "6 10 14 15 17 18 19 rings", "6 3 4 9 11 13 16 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 40 } }