PC-Compounds ::= { { id { id cid 61317236 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 11, 33, 16, 34, 5, 6, 23, 9, 20, 8, 21, 22, 7, 10, 9, 13, 11, 12, 14, 15, 24, 16, 17, 25, 18, 26, 15, 27, 28, 19, 19, 29, 20, 31, 30, 32 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, 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 }, conformers { { x { { 23898, 10, -4 }, { 48457, 10, -4 }, { 294, 10, -4 }, { -47037, 10, -4 }, { 10798, 10, -4 }, { -13366, 10, -4 }, { -23531, 10, -4 }, { 24144, 10, -4 }, { -37056, 10, -4 }, { -1653, 10, -3 }, { 30124, 10, -4 }, { 30548, 10, -4 }, { -20629, 10, -4 }, { -39933, 10, -4 }, { -29831, 10, -4 }, { 42507, 10, -4 }, { 42931, 10, -4 }, { -30891, 10, -4 }, { 48912, 10, -4 }, { -43811, 10, -4 }, { 10945, 10, -4 }, { 9435, 10, -4 }, { 2737, 10, -4 }, { -9063, 10, -4 }, { 26012, 10, -4 }, { -10529, 10, -4 }, { -50274, 10, -4 }, { -32398, 10, -4 }, { 47915, 10, -4 }, { 5856, 10, -3 }, { -28835, 10, -4 }, { -52241, 10, -4 }, { 29523, 10, -4 }, { 56949, 10, -4 } }, y { { -3211, 10, -4 }, { -14911, 10, -4 }, { 3747, 10, -4 }, { -7784, 10, -4 }, { 13334, 10, -4 }, { 7131, 10, -4 }, { -2494, 10, -4 }, { 6873, 10, -4 }, { 1185, 10, -4 }, { 20393, 10, -4 }, { -1138, 10, -4 }, { 8966, 10, -4 }, { -15913, 10, -4 }, { 14517, 10, -4 }, { 24088, 10, -4 }, { -7055, 10, -4 }, { 3048, 10, -4 }, { -25178, 10, -4 }, { -4963, 10, -4 }, { -20636, 10, -4 }, { 17885, 10, -4 }, { 21514, 10, -4 }, { -5832, 10, -4 }, { 28192, 10, -4 }, { 15157, 10, -4 }, { -19633, 10, -4 }, { 17667, 10, -4 }, { 34412, 10, -4 }, { 4671, 10, -4 }, { -9515, 10, -4 }, { -35595, 10, -4 }, { -27423, 10, -4 }, { -9001, 10, -4 }, { -18138, 10, -4 } }, z { { 19119, 10, -4 }, { 14084, 10, -4 }, { -1279, 10, -4 }, { -516, 10, -4 }, { -74, 10, -4 }, { 256, 10, -4 }, { -979, 10, -4 }, { -2565, 10, -4 }, { 602, 10, -4 }, { 3054, 10, -4 }, { 7162, 10, -4 }, { -1478, 10, -3 }, { -3792, 10, -4 }, { 3395, 10, -4 }, { 4624, 10, -4 }, { 4677, 10, -4 }, { -17266, 10, -4 }, { -495, 10, -3 }, { -7536, 10, -4 }, { -3236, 10, -4 }, { 9915, 10, -4 }, { -7266, 10, -4 }, { -3393, 10, -4 }, { 4127, 10, -4 }, { -22474, 10, -4 }, { -5159, 10, -4 }, { 4671, 10, -4 }, { 6813, 10, -4 }, { -26779, 10, -4 }, { -9608, 10, -4 }, { -7118, 10, -4 }, { -4026, 10, -4 }, { 24551, 10, -4 }, { 10608, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A7A07400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 703105, 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 { 40632, 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 { "10062212 137 18334011670568370859", "10369192 42 17414134031361958192", "10616163 171 18412549811921160127", "11046707 91 18411418431978562157", "11796584 16 17986402088177489150", "12107183 9 17903073326900972248", "12236239 1 18041000626496632657", "12346177 29 18201993326870266237", "12553582 1 18339079401713587787", "12616971 3 17676770885878590792", "12633257 1 18130238102920123265", "12788726 201 18410583898342204561", "13167823 11 18333735714788055364", "13675066 3 17418372493481752052", "13862211 1 18270677688697738303", "14386348 63 17203333303719331334", "14420673 8 18125161524628144526", "14576447 43 18186803604187513398", "15042514 8 18412550938098838211", "15250474 111 18334571343710295242", "15537594 2 18187094939739281216", "16752209 62 18411411821976440387", "17804303 29 18272653467467815521", "17857418 61 18335696148257474286", "18186145 218 14996005441080073752", "18915474 69 18260268577045317694", "200 152 17603585226927580492", "20281475 54 18334009484667406908", "20645477 70 15864065456188268968", "21033648 29 16486966254980266736", "21065201 7 18130511829733373956", "21267235 1 18339089280275694023", "22646028 1 18260829297784144260", "22646028 28 18334293180057806982", "2297311 6 18201733863453241437", "23175994 123 16702305646077567233", "23402539 116 18201714060060640205", "23557571 272 17845948345976727989", "23559900 14 18272931660720552176", "23596394 208 14634860925704712688", "23598291 2 17967816020276638948", "3004659 81 18334579053323648254", "312423 11 18263656197839963269", "338550 245 18335986359483092878", "4214541 1 18413111645135468685", "474 4 17460610353333958340", "5104073 3 18272373104681913505", "559249 180 18262512589972583915", "573450 72 18409728439250828616", "59755656 215 18271807891876799799", "602551 16 18272650147452671538", "633830 44 16370726989388002536", "67856867 119 18263644120988363732", "7970288 3 18196650924584216583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 1143, 10, -2 }, { 228, 10, -2 }, { 12, 10, -1 }, { 534, 10, -2 }, { 19, 10, -2 }, { -8, 10, -2 }, { 379, 10, -2 }, { 49, 10, -2 }, { -327, 10, -2 }, { -4, 10, -2 }, { 195, 10, -2 }, { 11, 10, -2 }, { -14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 861789, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2081, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 20, 5, 8, 26, 4, 18, 15, 3, 7, 12, 10, 14, 11, 2, 23, 24, 25, 13, 21, 9, 17, 22, 19, 16 } } } } }, 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 -0.53", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.16", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "4 -0.62", "5 0.51", "6 0.1", "8 -0.14", "9 0.31" } }, { 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 { 3, 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 { "8", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 7 9 13 18 20 rings", "6 6 7 9 10 14 15 rings", "6 8 11 12 16 17 19 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 30 } } }