PC-Compounds ::= { { id { id cid 6861 }, 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 }, element { o, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 14, 14, 24, 25, 4, 5, 8, 6, 7, 9, 10, 14, 15, 16, 11, 17, 12, 18, 11, 19, 13, 20, 21, 13, 22, 23 }, order { double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 25236, 10, -4 }, { 39569, 10, -4 }, { -5277, 10, -4 }, { 6382, 10, -4 }, { -17146, 10, -4 }, { 19272, 10, -4 }, { 6341, 10, -4 }, { -5418, 10, -4 }, { -17005, 10, -4 }, { -28806, 10, -4 }, { -5331, 10, -4 }, { -17092, 10, -4 }, { -28764, 10, -4 }, { 28039, 10, -4 }, { 25084, 10, -4 }, { 17749, 10, -4 }, { 15346, 10, -4 }, { 3402, 10, -4 }, { -26011, 10, -4 }, { -38043, 10, -4 }, { -5356, 10, -4 }, { -17064, 10, -4 }, { -37846, 10, -4 }, { 41707, 10, -4 }, { 46365, 10, -4 } }, y { { 2191, 10, -4 }, { 10925, 10, -4 }, { 1536, 10, -4 }, { -5942, 10, -4 }, { -5158, 10, -4 }, { 509, 10, -4 }, { -1982, 10, -3 }, { 1551, 10, -3 }, { -19132, 10, -4 }, { 2319, 10, -4 }, { -26403, 10, -4 }, { 2278, 10, -3 }, { 16197, 10, -4 }, { 4488, 10, -4 }, { -6584, 10, -4 }, { 9073, 10, -4 }, { -25649, 10, -4 }, { 21214, 10, -4 }, { -24487, 10, -4 }, { -2617, 10, -4 }, { -37206, 10, -4 }, { 33589, 10, -4 }, { 21864, 10, -4 }, { 12696, 10, -4 }, { 14131, 10, -4 } }, z { { 14462, 10, -4 }, { -124, 10, -3 }, { -2606, 10, -4 }, { -4927, 10, -4 }, { 1218, 10, -4 }, { -8998, 10, -4 }, { -3499, 10, -4 }, { -3997, 10, -4 }, { 2608, 10, -4 }, { 3537, 10, -4 }, { 26, 10, -3 }, { -1654, 10, -4 }, { 2106, 10, -4 }, { 2731, 10, -4 }, { -15065, 10, -4 }, { -15647, 10, -4 }, { -5253, 10, -4 }, { -6741, 10, -4 }, { 554, 10, -3 }, { 6487, 10, -4 }, { 1379, 10, -4 }, { -2727, 10, -4 }, { 3938, 10, -4 }, { -11003, 10, -4 }, { 5576, 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 "00001ACD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 404535, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20324, 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 { "12382932 28 18409173207575054553", "12423570 1 11884074113251025743", "13140716 1 18050016776911429891", "13380535 76 18339077094946962775", "13764800 53 18411989065232902360", "14420673 8 18192703450845245594", "14614273 12 18261387802625886093", "14648413 74 17616536159927567393", "15076042 46 18334565846225522258", "15669948 3 18336543936357911214", "15775835 57 18408604755847778400", "15852999 172 17824525388849470317", "16945 1 18409458002682836735", "17846911 113 18411695478627849297", "20510252 161 18342183309642116952", "20525323 117 18411132558649320559", "20871998 184 18269281320907912399", "21501502 16 18341044099747941119", "21524375 3 18271518698094732590", "23236772 104 17895191181365278168", "2334 1 17762064637156936125", "23388829 49 16759713651855151335", "23402539 116 18198897188142196823", "23419403 2 16911691332150197667", "23493267 7 17315667064933464387", "23559900 14 18200046066851586462", "23598294 1 18335415833027409578", "27216 239 17342345795843810720", "2748010 2 18119826724326869183", "305870 269 18191865630492658570", "3071541 236 18260542355398695715", "5255222 1 17397556307458596165", "53812653 166 18343305829657779769", "54338 74 18120080930176539119", "5706482 22 18339065021651455963", "6333449 129 18412826910425955093", "7097593 13 18115567289559105506", "7364860 26 17837773326832142319", "77492 1 17531529901127919476", "81228 2 18268151052987817467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27726, 10, -2 }, { 468, 10, -2 }, { 258, 10, -2 }, { 84, 10, -2 }, { 288, 10, -2 }, { 98, 10, -2 }, { -11, 10, -2 }, { -263, 10, -2 }, { -77, 10, -2 }, { -112, 10, -2 }, { 9, 10, -2 }, { 38, 10, -2 }, { -4, 10, -2 }, { 21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 60336, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1514, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 6, 9, 7, 3, 2, 10, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.57", "17 0.15", "18 0.15", "19 0.15", "2 -0.8", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.37", "25 0.37", "4 -0.14", "6 0.2", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "4", "1 1 acceptor", "1 2 donor", "6 3 4 5 7 9 11 rings", "6 3 5 8 10 12 13 rings" } } }, count { heavy-atom 14, 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 2 } } }