PC-Compounds ::= { { id { id cid 54687581 }, 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 { o, o, o, n, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 30, 11, 19, 8, 11, 15, 6, 12, 25, 19, 29, 10, 11, 12, 9, 13, 10, 14, 16, 17, 20, 18, 21, 22, 23, 24, 19, 26, 18, 27, 28 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 { { -1841, 10, -4 }, { -7348, 10, -4 }, { -51451, 10, -4 }, { 14137, 10, -4 }, { -27488, 10, -4 }, { -40543, 10, -4 }, { -5695, 10, -4 }, { 22747, 10, -4 }, { 1711, 10, -3 }, { 2478, 10, -4 }, { 224, 10, -4 }, { -20156, 10, -4 }, { 36759, 10, -4 }, { 25608, 10, -4 }, { 20091, 10, -4 }, { -27636, 10, -4 }, { 4504, 10, -3 }, { 39466, 10, -4 }, { -41503, 10, -4 }, { 41596, 10, -4 }, { 21599, 10, -4 }, { 26407, 10, -4 }, { 25943, 10, -4 }, { 1245, 10, -3 }, { -23755, 10, -4 }, { -2484, 10, -3 }, { 55829, 10, -4 }, { 45861, 10, -4 }, { -47722, 10, -4 }, { -11461, 10, -4 } }, y { { -22775, 10, -4 }, { 24564, 10, -4 }, { -9658, 10, -4 }, { 15968, 10, -4 }, { 58, 10, -2 }, { 2564, 10, -4 }, { 1009, 10, -4 }, { 4592, 10, -4 }, { -8203, 10, -4 }, { -9693, 10, -4 }, { 14836, 10, -4 }, { 76, 10, -4 }, { 5875, 10, -4 }, { -19418, 10, -4 }, { 29281, 10, -4 }, { -6529, 10, -4 }, { -5334, 10, -4 }, { -17991, 10, -4 }, { -4964, 10, -4 }, { 15567, 10, -4 }, { -29495, 10, -4 }, { 31193, 10, -4 }, { 29901, 10, -4 }, { 37097, 10, -4 }, { 8419, 10, -4 }, { -12082, 10, -4 }, { -4143, 10, -4 }, { -26754, 10, -4 }, { 576, 10, -3 }, { -22938, 10, -4 } }, z { { -2055, 10, -4 }, { 1273, 10, -4 }, { 7947, 10, -4 }, { 1183, 10, -4 }, { -10732, 10, -4 }, { -8904, 10, -4 }, { -411, 10, -4 }, { 579, 10, -4 }, { -494, 10, -4 }, { -983, 10, -4 }, { 752, 10, -4 }, { -85, 10, -3 }, { 1033, 10, -4 }, { -1085, 10, -4 }, { 2294, 10, -4 }, { 7946, 10, -4 }, { 436, 10, -4 }, { -624, 10, -4 }, { 2697, 10, -4 }, { 186, 10, -3 }, { -1917, 10, -4 }, { -6438, 10, -4 }, { 11523, 10, -4 }, { 2659, 10, -4 }, { -19745, 10, -4 }, { 16722, 10, -4 }, { 801, 10, -4 }, { -1093, 10, -4 }, { -15269, 10, -4 }, { -3302, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342775D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 70061, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42228, 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 { "10967382 1 18411698824728983264", "11471102 20 18411133654024197476", "11543360 7 16153723019601896830", "11680986 33 18264775547921367826", "11806522 49 18409449172108743742", "12032990 46 18410295770313575910", "12236239 1 17489588978752589391", "12403259 226 18335134289246903805", "12553582 1 18342450439892418998", "13140716 1 18124308565707934056", "13862211 1 18411974746165748430", "14115302 16 17822021920942418742", "14252887 29 18059581252341498766", "14787075 74 18187369877876344786", "14790565 3 18339656636702712784", "15196674 1 18338798918647456176", "15219456 202 18261670454523777781", "15848702 151 17845943930723883079", "16945 1 18412824711740426472", "17357779 13 18336533928704609236", "1813 80 17987816115389987588", "18785283 64 18117842320371346444", "200 152 18202557372388331999", "20028762 73 18130505348818726767", "20510252 161 18201154326784535520", "20645477 70 18336260240651038849", "21029758 11 18342171138084913328", "21029758 27 18408889512269232324", "21041028 32 18271813401977234801", "21267235 1 18339932532722069158", "221490 88 18264212589526127107", "22182313 1 18263903528080209732", "23184049 59 18343867727143688383", "2334 1 17835798978006229192", "23402539 116 18271795784005263574", "23559900 14 18188765021004294914", "2748010 2 17979075208655896384", "2871803 45 18335700486385511286", "335352 9 18194964045870406597", "34934 24 18340479067336579538", "465052 167 18412553123377946431", "5104073 3 18197773307170274394", "537710 114 18409737270183591812", "58807428 26 18053079999369553960", "7364860 26 18341330102084522424", "7495541 125 18187653543244003067", "77492 1 17417812876744647309", "8809292 202 18186808006054621595", "9709674 26 18189336943112697251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35846, 10, -2 }, { 839, 10, -2 }, { 241, 10, -2 }, { 75, 10, -2 }, { 49, 10, -1 }, { 119, 10, -2 }, { 3, 10, -2 }, { -299, 10, -2 }, { -48, 10, -2 }, { -178, 10, -2 }, { -11, 10, -2 }, { 49, 10, -2 }, { -1, 10, -2 }, { 52, 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 { 797048, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1907, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.53", "10 0.05", "11 0.62", "12 0.1", "13 -0.15", "14 -0.15", "15 0.3", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.57", "20 0.15", "21 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.45", "4 -0.48", "5 -0.52", "6 -0.41", "7 0.01", "8 0.12", "9 0.03" } }, { 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 { 1, 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 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "5 5 6 12 16 19 rings", "6 4 7 8 9 10 11 rings", "6 8 9 13 14 17 18 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 18 } } }