PC-Compounds ::= { { id { id cid 51378328 }, 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 }, element { s, o, o, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 9, 12, 10, 11, 19, 7, 12, 29, 9, 21, 35, 12, 19, 14, 15, 9, 18, 19, 16, 17, 13, 27, 28, 22, 23, 16, 30, 17, 31, 32, 33, 20, 34, 21, 36, 37, 24, 38, 25, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, 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, 39, 40, 41, 42 }, conformers { { x { { 41963, 10, -4 }, { -35463, 10, -4 }, { 39207, 10, -4 }, { 1648, 10, -3 }, { 6431, 10, -3 }, { 27953, 10, -4 }, { 3413, 10, -4 }, { 51086, 10, -4 }, { 53144, 10, -4 }, { -22717, 10, -4 }, { -45855, 10, -4 }, { 27885, 10, -4 }, { -59086, 10, -4 }, { -7209, 10, -4 }, { 971, 10, -4 }, { -20275, 10, -4 }, { -12094, 10, -4 }, { 60716, 10, -4 }, { 39024, 10, -4 }, { 72114, 10, -4 }, { 73663, 10, -4 }, { -64351, 10, -4 }, { -66119, 10, -4 }, { -76653, 10, -4 }, { -7842, 10, -3 }, { -83686, 10, -4 }, { -44589, 10, -4 }, { -45969, 10, -4 }, { 17469, 10, -4 }, { -5416, 10, -4 }, { 9001, 10, -4 }, { -28018, 10, -4 }, { -13945, 10, -4 }, { 59485, 10, -4 }, { 65695, 10, -4 }, { 79642, 10, -4 }, { 8218, 10, -3 }, { -58957, 10, -4 }, { -62114, 10, -4 }, { -80752, 10, -4 }, { -83895, 10, -4 }, { -93263, 10, -4 } }, y { { 18272, 10, -4 }, { -899, 10, -4 }, { -22103, 10, -4 }, { 16798, 10, -4 }, { 8141, 10, -4 }, { -3324, 10, -4 }, { 12348, 10, -4 }, { -7829, 10, -4 }, { 5212, 10, -4 }, { 345, 10, -3 }, { 6172, 10, -4 }, { 9214, 10, -4 }, { 124, 10, -4 }, { 1882, 10, -3 }, { 1427, 10, -4 }, { 14371, 10, -4 }, { -3023, 10, -4 }, { -17549, 10, -4 }, { -1146, 10, -3 }, { -14097, 10, -4 }, { -96, 10, -3 }, { -103, 10, -2 }, { 4926, 10, -4 }, { -1592, 10, -3 }, { -693, 10, -4 }, { -11117, 10, -4 }, { 549, 10, -3 }, { 16744, 10, -4 }, { 26895, 10, -4 }, { 27333, 10, -4 }, { -3677, 10, -4 }, { 19861, 10, -4 }, { -11502, 10, -4 }, { -2786, 10, -3 }, { 17766, 10, -4 }, { -21544, 10, -4 }, { 2647, 10, -4 }, { -14147, 10, -4 }, { 13025, 10, -4 }, { -2404, 10, -3 }, { 3041, 10, -4 }, { -15494, 10, -4 } }, z { { -18, 10, -4 }, { 2485, 10, -4 }, { -14852, 10, -4 }, { -5537, 10, -4 }, { 10236, 10, -4 }, { -8648, 10, -4 }, { -3522, 10, -4 }, { -959, 10, -4 }, { 3353, 10, -4 }, { 508, 10, -4 }, { -4267, 10, -4 }, { -5263, 10, -4 }, { -592, 10, -4 }, { -9834, 10, -4 }, { 4804, 10, -4 }, { -782, 10, -3 }, { 6818, 10, -4 }, { 1942, 10, -4 }, { -8716, 10, -4 }, { 9125, 10, -4 }, { 13212, 10, -4 }, { -8219, 10, -4 }, { 10454, 10, -4 }, { -4803, 10, -4 }, { 13871, 10, -4 }, { 6243, 10, -4 }, { -15154, 10, -4 }, { -1299, 10, -4 }, { -6046, 10, -4 }, { -16354, 10, -4 }, { 10052, 10, -4 }, { -13065, 10, -4 }, { 13356, 10, -4 }, { -1259, 10, -4 }, { 13299, 10, -4 }, { 11471, 10, -4 }, { 1881, 10, -3 }, { -16834, 10, -4 }, { 16493, 10, -4 }, { -10739, 10, -4 }, { 22476, 10, -4 }, { 8906, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FF89800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 931925, 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 { 50809, 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 14620797094159617015", "10165383 225 11384114155447737464", "10299344 5 18273215313725216635", "106641 1 18343013407616351864", "10670039 82 15140952933967655191", "10816530 90 13542178442153309826", "11135926 11 17821725023561367195", "11386260 185 12973895805772237926", "11828532 37 17604158128462392346", "11991303 11 14634877495910178595", "12516196 113 17989208144318735025", "13073987 5 17846503573694891649", "13177829 20 17203325623927584691", "13533116 47 18202569474952193704", "13673619 4 17894629258110105125", "13685833 64 18407760330722460797", "13862211 1 18186522103219608693", "13885169 127 18334292034040485229", "14251757 52 13183018523259100842", "14251764 18 18201720673877577165", "15183329 4 13262394449585184485", "15510794 2 18187364359887555883", "15510800 12 18187097134415380786", "17093844 174 15841554077313339947", "1754911 235 7925914756312765579", "1768 124 18272369771708462502", "18335252 114 11530480038818578774", "190975 80 18343015609958680422", "2026 5 17895188857699112771", "21130935 74 18269272370612870466", "21150785 3 12612752415371910753", "21267235 1 18040718051960951368", "21304304 249 18187644683628804706", "21585482 111 10231217930950680459", "21781051 124 16226063205418666657", "21792934 111 18410570674365467769", "22224240 67 17203324520099988535", "23522609 53 18120689957194201445", "23569943 247 18188487957064798491", "23576562 1 11314895512721588795", "249057 25 18272103712007966465", "249057 3 13623535670556950152", "3383291 50 18113622296249774099", "3663271 9 17560807602279019051", "4066623 53 15719396140006020678", "4093350 32 16200439039783911998", "4169191 19 11312062041677387555", "4340502 62 17275105033218529388", "445580 37 12685082680062399295", "5104073 3 17915744176103515424", "5718773 13 18187922816778074298", "5758199 1 11383837073958716125", "58902169 19 12685097007282242051", "59682541 35 18271800251145473122", "59682541 52 12324237244471190928", "59755656 215 17167576072823717994", "6328613 192 9295288344329036133", "6438161 24 17822008718017590115", "6441014 3 17047688379007556550", "68570916 9 17631443648020445013", "9962374 69 18262231243602286181" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51224, 10, -2 }, { 2645, 10, -2 }, { 186, 10, -2 }, { 116, 10, -2 }, { 2281, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { -1267, 10, -2 }, { -798, 10, -2 }, { -159, 10, -2 }, { 48, 10, -2 }, { -6, 10, -2 }, { -18, 10, -2 }, { 12, 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 { 1115479, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 277, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 54, 48, 110, 74, 91, 31, 53, 99, 79, 112, 119, 102, 39, 2, 133, 43, 62, 81, 37, 45, 139, 107, 58, 64, 59, 80, 28, 84, 72, 49, 120, 52, 86, 38, 55, 76, 73, 115, 5, 122, 98, 88, 13, 121, 131, 103, 106, 66, 130, 100, 24, 12, 105, 109, 27, 85, 123, 65, 44, 61, 134, 50, 51, 46, 15, 11, 16, 42, 63, 97, 77, 136, 4, 71, 47, 32, 9, 96, 101, 60, 56, 69, 87, 6, 57, 116, 41, 34, 113, 89, 29, 35, 104, 78, 17, 126, 93, 132, 90, 128, 111, 127, 70, 137, 21, 25, 94, 20, 14, 114, 95, 135, 125, 75, 33, 18, 3, 36, 118, 23, 40, 129, 67, 22, 19, 82, 138, 108, 10, 124, 30, 117, 92, 26, 7, 8, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.24", "10 0.08", "11 0.42", "12 0.64", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.69", "2 -0.36", "20 -0.15", "21 0.21", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "29 0.4", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.46", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "5 -0.18", "6 -0.66", "7 0.1", "8 0.09", "9 0.46" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 donor", "6 1 6 8 9 12 19 rings", "6 13 22 23 24 25 26 rings", "6 5 8 9 18 20 21 rings", "6 7 10 14 15 16 17 rings" } } }, count { heavy-atom 26, 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 11 } } }