PC-Compounds ::= { { id { id cid 658669 }, 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, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, o, n, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 12, 20, 21, 22, 20, 8, 9, 10, 6, 21, 22, 26, 27, 13, 14, 17, 28, 29, 18, 30, 31, 12, 15, 16, 13, 32, 15, 33, 34, 19, 35, 36, 37, 38, 39, 40, 41, 20, 21, 23, 24, 25, 26, 42, 27, 43, 44, 45 }, order { single, single, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 12847, 10, -4 }, { -28048, 10, -4 }, { -9114, 10, -4 }, { 59492, 10, -4 }, { -22242, 10, -4 }, { -36025, 10, -4 }, { -76487, 10, -4 }, { 46009, 10, -4 }, { 63022, 10, -4 }, { 69981, 10, -4 }, { 19267, 10, -4 }, { 22746, 10, -4 }, { 35995, 10, -4 }, { 42707, 10, -4 }, { 29368, 10, -4 }, { 5242, 10, -4 }, { 61038, 10, -4 }, { 73829, 10, -4 }, { -4215, 10, -4 }, { -664, 10, -4 }, { -17928, 10, -4 }, { -38965, 10, -4 }, { -51666, 10, -4 }, { -52376, 10, -4 }, { -63461, 10, -4 }, { -64881, 10, -4 }, { -75471, 10, -4 }, { 57771, 10, -4 }, { 73623, 10, -4 }, { 67451, 10, -4 }, { 78937, 10, -4 }, { 37875, 10, -4 }, { 50025, 10, -4 }, { 27001, 10, -4 }, { 2821, 10, -4 }, { 50623, 10, -4 }, { 67065, 10, -4 }, { 64148, 10, -4 }, { 77224, 10, -4 }, { 65534, 10, -4 }, { 82023, 10, -4 }, { -43581, 10, -4 }, { -63444, 10, -4 }, { -65925, 10, -4 }, { -84899, 10, -4 } }, y { { 13033, 10, -4 }, { 814, 10, -4 }, { 17682, 10, -4 }, { 3615, 10, -4 }, { -20465, 10, -4 }, { -19894, 10, -4 }, { 11676, 10, -4 }, { -522, 10, -4 }, { 17038, 10, -4 }, { -5454, 10, -4 }, { -8865, 10, -4 }, { 3946, 10, -4 }, { 8259, 10, -4 }, { -13434, 10, -4 }, { -17613, 10, -4 }, { -12695, 10, -4 }, { 27005, 10, -4 }, { -14983, 10, -4 }, { -4062, 10, -4 }, { 9661, 10, -4 }, { -8132, 10, -4 }, { -729, 10, -3 }, { -871, 10, -4 }, { 12877, 10, -4 }, { -8298, 10, -4 }, { 18599, 10, -4 }, { -1627, 10, -4 }, { 20144, 10, -4 }, { 17303, 10, -4 }, { -10838, 10, -4 }, { 306, 10, -4 }, { 18392, 10, -4 }, { -20725, 10, -4 }, { -27701, 10, -4 }, { -22728, 10, -4 }, { 27633, 10, -4 }, { 2425, 10, -3 }, { 36997, 10, -4 }, { -9443, 10, -4 }, { -21377, 10, -4 }, { -21478, 10, -4 }, { 19218, 10, -4 }, { -19019, 10, -4 }, { 29255, 10, -4 }, { -6991, 10, -4 } }, z { { 6546, 10, -4 }, { 96, 10, -4 }, { 10651, 10, -4 }, { -1468, 10, -4 }, { 3833, 10, -4 }, { 2926, 10, -4 }, { -4547, 10, -4 }, { -1559, 10, -4 }, { 2713, 10, -4 }, { -5686, 10, -4 }, { -1774, 10, -4 }, { 2352, 10, -4 }, { 2521, 10, -4 }, { -5734, 10, -4 }, { -5851, 10, -4 }, { -1729, 10, -4 }, { -8581, 10, -4 }, { 5505, 10, -4 }, { 2274, 10, -4 }, { 6805, 10, -4 }, { 2119, 10, -4 }, { 744, 10, -4 }, { -1024, 10, -4 }, { -3255, 10, -4 }, { -57, 10, -3 }, { -4936, 10, -4 }, { -237, 10, -3 }, { 11816, 10, -4 }, { 5565, 10, -4 }, { -14891, 10, -4 }, { -8375, 10, -4 }, { 5876, 10, -4 }, { -9032, 10, -4 }, { -9145, 10, -4 }, { -5117, 10, -4 }, { -11856, 10, -4 }, { -17304, 10, -4 }, { -5368, 10, -4 }, { 14326, 10, -4 }, { 8646, 10, -4 }, { 2262, 10, -4 }, { -3726, 10, -4 }, { 1129, 10, -4 }, { -6696, 10, -4 }, { -2098, 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 "000A0CED00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 835948, 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 { 3555, 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 { "10066227 112 18410292527687412845", "106641 1 10087632698450731614", "10670039 82 18262230033408361557", "10835480 77 18411418453416780776", "10906281 52 18059593368407090147", "11135609 127 18337669849303455428", "11315181 36 17775006808334170027", "11578080 2 13986096404970984524", "11719270 70 18201998811971355686", "12236239 1 18260830423366360050", "125118 31 18259988184432495100", "12516196 113 17632576050022178521", "12616971 3 13045946840735240891", "12788726 201 18130506319142536921", "12838862 33 18129928023403120770", "13668630 136 15554448522367275589", "13914758 101 18114180792221303872", "14251752 14 18408602547986518826", "14251764 18 18261107470068349155", "14556957 393 16630259077231576017", "14933364 13 18408041818737054261", "15048467 5 18259984877243821295", "15131766 46 17899984026278160508", "15183329 4 18343301440528134113", "15475509 35 12103295837646998924", "15840311 113 17822013137618300044", "15849732 13 17561360686481519605", "18608769 82 18335144250146930323", "19611394 137 17823151184562632619", "20281389 69 17967811643515034301", "21150785 3 17274820259954841887", "21236236 1 17988931016149797065", "21279426 13 18268994177032949781", "21315763 28 18408885135322874782", "21424621 283 17676205758376796105", "21792934 111 18272641343307895968", "22224240 67 13190342383413123401", "23559900 14 18200305649309649809", "255183 451 17843412774455495974", "3004659 81 18408039606886867224", "3009799 131 18130786754594704011", "335352 9 18413389847811044294", "3545911 37 18412825793982501363", "4073 2 18113903813664558362", "4098825 35 18261107456850832693", "4325135 7 18343865507178288068", "4340502 62 16877659067784841474", "504579 68 18342188773721778132", "59755656 215 18412830153422065558", "59755656 520 17894344497378138547", "6328613 192 18410014351261416209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51812, 10, -2 }, { 2262, 10, -2 }, { 217, 10, -2 }, { 78, 10, -2 }, { 868, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { 505, 10, -2 }, { 344, 10, -2 }, { -143, 10, -2 }, { 13, 10, -2 }, { -32, 10, -2 }, { 12, 10, -2 }, { 24, 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 { 1138866, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2794, 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 { 3, 7, 9, 8, 2, 4, 5, 1, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.23", "10 0.37", "11 0.03", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.18", "19 0.06", "2 -0.28", "20 0.71", "21 0.43", "22 0.43", "23 0.05", "24 -0.15", "25 -0.15", "26 0.16", "27 0.16", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.84", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.34", "6 -0.34", "7 -0.62", "8 0.1", "9 0.37" } }, { 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 { 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 { "7", "1 3 acceptor", "1 4 cation", "1 7 acceptor", "5 2 5 6 21 22 rings", "6 1 11 12 16 19 20 rings", "6 7 23 24 25 26 27 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 } } }