PC-Compounds ::= { { id { id cid 43190096 }, 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 }, element { cl, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15 }, aid2 { 14, 9, 5, 7, 17, 8, 9, 19, 6, 9, 16, 8, 10, 11, 12, 18, 13, 14, 20, 21, 22, 23, 24, 25, 26, 15, 27, 15, 28 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 16, parity any, type tetrahedral } }, 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 }, conformers { { x { { -38189, 10, -4 }, { 21556, 10, -4 }, { 16776, 10, -4 }, { -1647, 10, -4 }, { 8607, 10, -4 }, { -6134, 10, -4 }, { 3019, 10, -3 }, { -1163, 10, -3 }, { 10837, 10, -4 }, { -14157, 10, -4 }, { 3014, 10, -3 }, { 3978, 10, -3 }, { -25076, 10, -4 }, { -27822, 10, -4 }, { -3323, 10, -3 }, { 10655, 10, -4 }, { 17071, 10, -4 }, { 34001, 10, -4 }, { -3312, 10, -4 }, { -9902, 10, -4 }, { 26368, 10, -4 }, { 24012, 10, -4 }, { 40305, 10, -4 }, { 3681, 10, -3 }, { 40145, 10, -4 }, { 49949, 10, -4 }, { -29214, 10, -4 }, { -43872, 10, -4 } }, y { { -23693, 10, -4 }, { 22059, 10, -4 }, { -5916, 10, -4 }, { 21929, 10, -4 }, { 1142, 10, -4 }, { -279, 10, -4 }, { -8309, 10, -4 }, { 12253, 10, -4 }, { 16254, 10, -4 }, { -11535, 10, -4 }, { -20233, 10, -4 }, { -1063, 10, -3 }, { 14109, 10, -4 }, { -9931, 10, -4 }, { 278, 10, -3 }, { -1406, 10, -4 }, { -739, 10, -4 }, { 413, 10, -4 }, { 31779, 10, -4 }, { -21292, 10, -4 }, { -29263, 10, -4 }, { -18453, 10, -4 }, { -22389, 10, -4 }, { -19312, 10, -4 }, { -1905, 10, -4 }, { -12419, 10, -4 }, { 23913, 10, -4 }, { 3921, 10, -4 } }, z { { -34, 10, -4 }, { -3433, 10, -4 }, { 5315, 10, -4 }, { 261, 10, -4 }, { -4424, 10, -4 }, { -2048, 10, -4 }, { 142, 10, -4 }, { 586, 10, -4 }, { -2595, 10, -4 }, { -2325, 10, -4 }, { -9382, 10, -4 }, { 11776, 10, -4 }, { 3095, 10, -4 }, { 186, 10, -4 }, { 2879, 10, -4 }, { -14881, 10, -4 }, { 14092, 10, -4 }, { -5296, 10, -4 }, { 1948, 10, -4 }, { -4445, 10, -4 }, { -4444, 10, -4 }, { -18269, 10, -4 }, { -12864, 10, -4 }, { 17767, 10, -4 }, { 18396, 10, -4 }, { 8115, 10, -4 }, { 5151, 10, -4 }, { 4816, 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 "0293075000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 303666, 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 { 35609, 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 18051133888977587487", "11132069 177 18339921489743621962", "11769659 78 18335699476946689035", "11806522 49 18334855073581116298", "12251169 10 18341055125145099065", "12553582 1 18335707091728980826", "13140716 1 18411702084408831161", "14178342 30 18341046298776582194", "14576447 43 17624126505717825239", "15375462 189 17968376749631709314", "15442244 35 18411423908009136569", "15536298 74 18341614853968143136", "16945 1 18265900155211995597", "17804303 29 18271530779869157320", "20559304 39 18268994361104762901", "20645477 70 18265046015488268671", "20871998 184 18202278061415976671", "20871998 22 18413111641040915998", "21501502 16 18338523035734145077", "21501925 9 18339917207582138994", "23184049 29 18410012152058390351", "232386 152 18409174285432582350", "2334 1 18338519758626508581", "23366157 5 18040999604621736852", "23463225 33 18411140246588039277", "23552423 10 18190468336082166845", "23557571 272 18056482751649740358", "23559900 14 18126005967075255950", "2748010 2 18410289233368174269", "43471831 8 17977099394555662792", "5493415 88 18410005550582854265", "5902787 121 18334571339377898098", "7364860 26 18270120239890476232", "81228 2 18121788222853257992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29473, 10, -2 }, { 661, 10, -2 }, { 255, 10, -2 }, { 82, 10, -2 }, { 102, 10, -2 }, { 22, 10, -2 }, { 6, 10, -2 }, { -43, 10, -1 }, { 107, 10, -2 }, { -32, 10, -2 }, { -26, 10, -2 }, { 57, 10, -2 }, { -21, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 615397, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1705, 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 "2010.05.05" }, value ivec { 1, 6, 7, 3, 8, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "17 0.36", "19 0.37", "2 -0.57", "20 0.15", "27 0.15", "28 0.15", "3 -0.9", "4 -0.55", "5 0.47", "6 -0.14", "7 0.27", "8 0.12", "9 0.57" } }, { 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 { 24, 10, -1 } }, { 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "3 7 11 12 hydrophobe", "5 4 5 6 8 9 rings", "6 6 8 10 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }