PC-Compounds ::= { { id { id cid 58291245 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20 }, aid2 { 6, 7, 13, 18, 18, 6, 8, 6, 9, 10, 8, 11, 12, 13, 21, 14, 22, 15, 23, 16, 24, 17, 17, 25, 16, 27, 28, 26, 19, 20, 29, 30, 31 }, order { single, single, single, single, double, double, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 24884, 10, -4 }, { -35123, 10, -4 }, { -37933, 10, -4 }, { 15432, 10, -4 }, { -1513, 10, -4 }, { 12057, 10, -4 }, { 36213, 10, -4 }, { 29258, 10, -4 }, { -11893, 10, -4 }, { -4238, 10, -4 }, { 50245, 10, -4 }, { 36632, 10, -4 }, { -24999, 10, -4 }, { -17343, 10, -4 }, { 57301, 10, -4 }, { 50602, 10, -4 }, { -27724, 10, -4 }, { -41043, 10, -4 }, { -518, 10, -2 }, { -59018, 10, -4 }, { -9942, 10, -4 }, { 3321, 10, -4 }, { 55542, 10, -4 }, { 31501, 10, -4 }, { -19483, 10, -4 }, { -37911, 10, -4 }, { 68167, 10, -4 }, { 56258, 10, -4 }, { -53695, 10, -4 }, { -66909, 10, -4 }, { -57341, 10, -4 } }, y { { -16915, 10, -4 }, { 1063, 10, -4 }, { 8347, 10, -4 }, { 7083, 10, -4 }, { -10531, 10, -4 }, { -5601, 10, -4 }, { -3919, 10, -4 }, { 821, 10, -3 }, { -2247, 10, -4 }, { -23592, 10, -4 }, { -442, 10, -3 }, { 20249, 10, -4 }, { -702, 10, -3 }, { -28366, 10, -4 }, { 7638, 10, -4 }, { 19823, 10, -4 }, { -2008, 10, -3 }, { 8545, 10, -4 }, { 16817, 10, -4 }, { 24916, 10, -4 }, { 795, 10, -3 }, { -30462, 10, -4 }, { -13897, 10, -4 }, { 29824, 10, -4 }, { -38514, 10, -4 }, { -2386, 10, -3 }, { 7473, 10, -4 }, { 29101, 10, -4 }, { 16186, 10, -4 }, { 30986, 10, -4 }, { 25748, 10, -4 } }, z { { 131, 10, -4 }, { 9065, 10, -4 }, { -12992, 10, -4 }, { 197, 10, -4 }, { 441, 10, -4 }, { 263, 10, -4 }, { -34, 10, -4 }, { 27, 10, -4 }, { 4705, 10, -4 }, { -3633, 10, -4 }, { -205, 10, -4 }, { -87, 10, -4 }, { 4894, 10, -4 }, { -3441, 10, -4 }, { -315, 10, -4 }, { -258, 10, -4 }, { 819, 10, -4 }, { -1182, 10, -4 }, { 47, 10, -2 }, { -3096, 10, -4 }, { 7958, 10, -4 }, { -7311, 10, -4 }, { -252, 10, -4 }, { -44, 10, -4 }, { -6667, 10, -4 }, { 935, 10, -4 }, { -448, 10, -4 }, { -346, 10, -4 }, { 15354, 10, -4 }, { 1218, 10, -4 }, { -13777, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0379742D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 579692, 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 { 30518, 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 { "10014705 185 18411138060476124331", "11089746 13 18272081712968437976", "11595378 159 16298654006709132724", "12107183 9 18263917744674979082", "12390115 104 18341629117670369955", "12403259 415 18337967709606156507", "12500047 106 18342737459308054658", "12788726 201 17631455574807153153", "13073987 5 18262797496992408098", "13103583 49 12035735254566607237", "13402501 40 18335419028642067181", "13675066 3 18041005063393054410", "13785724 45 17689151210714670746", "14576447 43 10231759985591729088", "14767858 380 18201704156071777589", "14790565 3 18268997496758644969", "15188451 53 15068922901093834705", "15196674 1 18339363067186968426", "15238133 3 17313397707462427948", "17834072 32 18411138043222259101", "20281389 69 18260266334856481577", "20645477 56 18334296457302418287", "20715895 44 18339923710199905785", "21033648 29 18340481257100254512", "21054139 6 11743846854821964532", "21236236 1 18412544349503325327", "21267235 1 18268441315905647514", "21279426 13 18271535225756602846", "21304253 335 18333456451856957980", "21421861 104 17822840980397016434", "21709351 56 18339922735890650172", "22950370 63 8862933996745668015", "23227448 37 18339924917127576375", "23402539 116 18202842158162530564", "23402655 69 18412262865667297430", "23559900 14 18202570558170610942", "268830 7 17895181260391705312", "270888 7 18338796711435699369", "283562 15 18191581059494316131", "2838139 119 18336540534839115797", "293599 30 18410857637871850689", "314194 84 8574126359883663177", "335352 9 18411420571241677510", "34934 24 18408319978014966666", "350125 39 18268715081515879635", "3545911 37 18341055193743288906", "4214541 1 18339926025529831778", "474 4 18269837523926381251", "5104073 3 18260542364225806522", "543358 83 18410575072522248490", "559249 180 18412543224095553034", "56616090 46 18410300189803548102", "59682541 35 18187661189578332193", "59755656 215 18341902836162880732", "6327066 14 18408881815925526709", "633830 44 17749670804987483650", "77188 2 17328588835428336659", "77779 3 18339927146848767794", "7970288 3 8862645894651153537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39872, 10, -2 }, { 1327, 10, -2 }, { 284, 10, -2 }, { 75, 10, -2 }, { 97, 10, -2 }, { 46, 10, -2 }, { -4, 10, -2 }, { -1124, 10, -2 }, { -37, 10, -2 }, { 197, 10, -2 }, { -3, 10, -1 }, { 47, 10, -2 }, { -4, 10, -2 }, { 16, 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 { 864568, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 27, 13, 50, 18, 28, 14, 47, 4, 46, 19, 16, 24, 34, 8, 5, 37, 15, 20, 44, 40, 29, 39, 48, 30, 36, 42, 12, 17, 3, 26, 38, 21, 23, 10, 35, 9, 11, 45, 22, 41, 33, 43, 2, 7, 6, 32, 25, 31 } } } } }, 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 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.71", "19 -0.14", "2 -0.23", "20 -0.3", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 0.05", "6 0.33", "7 0.04", "8 0.23", "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 { "6", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "5 1 4 6 7 8 rings", "6 5 9 10 13 14 17 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 20, 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 } } }