PC-Compounds ::= { { id { id cid 637 }, 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 }, element { o, o, o, o, n, n, n, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15 }, aid2 { 10, 11, 8, 24, 12, 26, 14, 11, 13, 14, 14, 16, 16, 28, 29, 9, 10, 17, 11, 18, 19, 12, 21, 20, 22, 23, 15, 25, 16, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 9, below 20, 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, 29 }, conformers { { x { { 13751, 10, -4 }, { 33106, 10, -4 }, { 35833, 10, -4 }, { -17801, 10, -4 }, { -8006, 10, -4 }, { -31907, 10, -4 }, { -46308, 10, -4 }, { 26186, 10, -4 }, { 11549, 10, -4 }, { 25438, 10, -4 }, { 5428, 10, -4 }, { 37635, 10, -4 }, { -9976, 10, -4 }, { -19221, 10, -4 }, { -22092, 10, -4 }, { -33614, 10, -4 }, { 30778, 10, -4 }, { 9577, 10, -4 }, { 7752, 10, -4 }, { 5699, 10, -4 }, { 2391, 10, -3 }, { 38943, 10, -4 }, { 46743, 10, -4 }, { 42226, 10, -4 }, { -1255, 10, -4 }, { 27684, 10, -4 }, { -2372, 10, -3 }, { -54463, 10, -4 }, { -47959, 10, -4 } }, y { { -5545, 10, -4 }, { 13749, 10, -4 }, { -22916, 10, -4 }, { 19637, 10, -4 }, { 1995, 10, -4 }, { 4834, 10, -4 }, { -10379, 10, -4 }, { 11068, 10, -4 }, { 14594, 10, -4 }, { -3803, 10, -4 }, { 6075, 10, -4 }, { -9075, 10, -4 }, { -9514, 10, -4 }, { 9369, 10, -4 }, { -14045, 10, -4 }, { -6045, 10, -4 }, { 16719, 10, -4 }, { 25278, 10, -4 }, { 11929, 10, -4 }, { 11454, 10, -4 }, { -9679, 10, -4 }, { -4136, 10, -4 }, { -7747, 10, -4 }, { 10564, 10, -4 }, { -14879, 10, -4 }, { -23951, 10, -4 }, { -2297, 10, -3 }, { -5235, 10, -4 }, { -18783, 10, -4 } }, z { { 663, 10, -3 }, { -16637, 10, -4 }, { 8218, 10, -4 }, { 13472, 10, -4 }, { 228, 10, -3 }, { 362, 10, -3 }, { -6481, 10, -4 }, { -4623, 10, -4 }, { -5783, 10, -4 }, { -1555, 10, -4 }, { 5186, 10, -4 }, { 5792, 10, -4 }, { -5172, 10, -4 }, { 6808, 10, -4 }, { -8332, 10, -4 }, { -3424, 10, -4 }, { 3577, 10, -4 }, { -4449, 10, -4 }, { -15733, 10, -4 }, { 14735, 10, -4 }, { -10698, 10, -4 }, { 15476, 10, -4 }, { -114, 10, -4 }, { -15545, 10, -4 }, { -8716, 10, -4 }, { 13425, 10, -4 }, { -14223, 10, -4 }, { -3333, 10, -4 }, { -11921, 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 "0000027D00000011" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 450274, 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 { 50797, 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 18343576322730272455", "11543360 7 17531805891479073735", "11578080 2 18194654073712567792", "11769659 78 18412820278859338971", "12932764 1 18271817842672550080", "13581323 91 17917705786325070170", "13690532 89 18411130329804166147", "13760787 5 18408887356464525511", "14144814 61 18272938232019988889", "14576447 43 18338233885497856958", "15442244 35 18338517426517263160", "15669948 3 18060139889799251167", "16752209 62 18131067117612715247", "16945 1 17846785104505982037", "1813 80 18042973056601175878", "18186145 218 16298384651929326617", "19026448 4 16877944966535304539", "19422 9 18408888425320655475", "200 152 18411129247530241495", "20279233 1 15841551868434176996", "20559304 39 18343017809277296074", "20645476 183 18264775539489955431", "20645477 70 17894907438477439202", "21501925 9 18411409605857640402", "22112679 90 18341336600053465328", "2255824 54 18113902667530359802", "22646028 28 18411415107257332083", "232386 152 18059849571722332486", "23402539 116 17489294288214237349", "23463225 33 18411698747113818286", "23557571 272 16988567904984388904", "23559900 14 17418103083458722004", "23598291 2 18336840679996126292", "2748010 2 17628344189176458999", "312423 11 18337968821453865218", "474 4 17972884940922679452", "57096353 35 18339086002608914725", "603831 33 18341615970527589668", "6992083 37 18195254308292279864", "7364860 26 18129092497629493104", "7615 1 18410862031681813112", "77492 1 18410582772712782024", "8030462 33 18338807809161297568", "81228 2 15912225104471350560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29085, 10, -2 }, { 73, 10, -1 }, { 184, 10, -2 }, { 109, 10, -2 }, { 126, 10, -2 }, { 11, 10, -2 }, { -13, 10, -2 }, { 255, 10, -2 }, { -67, 10, -2 }, { -7, 10, -1 }, { 21, 10, -2 }, { -4, 10, -1 }, { -25, 10, -2 }, { -179, 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 { 610236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1638, 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 { 17, 63, 27, 3, 56, 6, 34, 58, 14, 46, 62, 18, 21, 38, 41, 20, 11, 24, 70, 67, 44, 36, 28, 54, 22, 13, 47, 8, 12, 39, 16, 52, 33, 23, 5, 53, 61, 72, 69, 43, 42, 59, 35, 64, 32, 15, 49, 40, 68, 31, 51, 10, 19, 57, 26, 71, 60, 65, 4, 1, 29, 66, 50, 30, 37, 25, 7, 9, 48, 45, 55, 2 } } } } }, 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 -0.56", "10 0.28", "11 0.58", "12 0.28", "13 -0.04", "14 0.84", "15 -0.14", "16 0.49", "2 -0.68", "24 0.4", "25 0.15", "26 0.4", "27 0.15", "28 0.4", "29 0.4", "3 -0.68", "4 -0.57", "5 -0.47", "6 -0.66", "7 -0.85", "8 0.28" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 1 8 9 10 11 rings", "6 5 6 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }