PC-Compounds ::= { { id { id cid 5380509 }, 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 }, element { br, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 11, 9, 4, 7, 20, 10, 21, 10, 17, 7, 8, 9, 18, 11, 19, 12, 14, 13, 13, 22, 23, 15, 24, 16, 25, 17, 26, 27 }, order { single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 8, lbottom 9, right 7, rtop 3, rbottom 18, parity any, type planar } }, 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 }, conformers { { x { { 40376, 10, -4 }, { 2586, 10, -3 }, { -4819, 10, -4 }, { -17219, 10, -4 }, { -40894, 10, -4 }, { 18258, 10, -4 }, { 5739, 10, -4 }, { 22329, 10, -4 }, { 28385, 10, -4 }, { -29006, 10, -4 }, { 34954, 10, -4 }, { 42103, 10, -4 }, { 44898, 10, -4 }, { -27852, 10, -4 }, { -39434, 10, -4 }, { -51745, 10, -4 }, { -51933, 10, -4 }, { 3034, 10, -4 }, { 15045, 10, -4 }, { -3332, 10, -4 }, { -18242, 10, -4 }, { 49689, 10, -4 }, { 55007, 10, -4 }, { -1834, 10, -3 }, { -38872, 10, -4 }, { -60902, 10, -4 }, { -6128, 10, -3 } }, y { { -30692, 10, -4 }, { 26267, 10, -4 }, { 1734, 10, -4 }, { 6611, 10, -4 }, { 7524, 10, -4 }, { 4644, 10, -4 }, { 8924, 10, -4 }, { -9072, 10, -4 }, { 14487, 10, -4 }, { 2053, 10, -4 }, { -13057, 10, -4 }, { 9162, 10, -4 }, { -3708, 10, -4 }, { -7957, 10, -4 }, { -12567, 10, -4 }, { -7143, 10, -4 }, { 279, 10, -3 }, { 19274, 10, -4 }, { -16257, 10, -4 }, { -7978, 10, -4 }, { 13828, 10, -4 }, { 16002, 10, -4 }, { -7299, 10, -4 }, { -12299, 10, -4 }, { -20368, 10, -4 }, { -1058, 10, -3 }, { 7348, 10, -4 } }, z { { 4303, 10, -4 }, { -6037, 10, -4 }, { 7846, 10, -4 }, { 1013, 10, -3 }, { 7631, 10, -4 }, { 1233, 10, -4 }, { 3377, 10, -4 }, { 3573, 10, -4 }, { -378, 10, -3 }, { 4007, 10, -4 }, { 1335, 10, -4 }, { -597, 10, -3 }, { -3508, 10, -4 }, { -5587, 10, -4 }, { -11748, 10, -4 }, { -8231, 10, -4 }, { 1426, 10, -4 }, { 1485, 10, -4 }, { 719, 10, -3 }, { 10332, 10, -4 }, { 17175, 10, -4 }, { -9594, 10, -4 }, { -5204, 10, -4 }, { -8484, 10, -4 }, { -19281, 10, -4 }, { -12904, 10, -4 }, { 4524, 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 "0052199D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 423032, 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 { 37151, 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 { "10595046 47 18340769333847698509", "10693767 8 18270411490983283086", "10912923 1 18131637776795147385", "11471102 20 18261115188367127704", "11796584 16 17775288265719684767", "12107183 9 17908991997882572753", "12236239 1 18202285805278810784", "12410352 35 18202558466925004334", "13167823 11 18343584053391642079", "13533116 47 18411416220075887371", "13675066 3 12967134917151097433", "14576447 43 18412826880814936118", "15250474 111 18272357711656859055", "15477762 27 18408886209708205490", "17818456 19 17842568339832544745", "17834072 33 18342458170532786813", "17857418 61 18272644628166598971", "1798214 20 18343017791754684847", "18186145 218 17385722517238371689", "18222031 100 18339925892839844650", "18681886 176 17560802169382766196", "18915474 69 18273214235197776047", "200 152 18342459252848838177", "20281475 54 18343579620816483699", "20369508 70 17632290207206367144", "20645477 70 18186804664596413130", "21054139 6 18198335350685349998", "21065201 7 16128109844445269216", "221357 26 18113893832371279637", "22224240 67 18341884235139719248", "22646028 1 18273495667319720249", "22646028 28 18202562882362095143", "23402655 69 18410015429060720204", "23557571 272 15625955174663481480", "23559900 14 18335702805731271936", "23596394 208 17458620073577317770", "2838139 119 14781549104666834046", "300161 21 18272083907322244913", "3004659 81 18202003213557888350", "3411729 13 16342557622175645880", "351380 3 17989487437525951439", "4214541 1 18343585118786449393", "4921388 177 17458911560671655867", "5104073 3 17846215583738181219", "5281201 14 17894629227670274452", "559249 180 18200871752317406083", "573450 72 17846780672421395339", "602551 16 15841261649088778998", "633830 44 17821727221988042777", "67856867 119 18272081760023557856", "7164475 11 18338798897257555000", "960060 61 18187937157504694038", "9971528 1 18409444770136582632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33498, 10, -2 }, { 1247, 10, -2 }, { 226, 10, -2 }, { 95, 10, -2 }, { 984, 10, -2 }, { 77, 10, -2 }, { -4, 10, -2 }, { 357, 10, -2 }, { -186, 10, -2 }, { -38, 10, -1 }, { -13, 10, -2 }, { 54, 10, -2 }, { 5, 10, -2 }, { -163, 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 { 697326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1923, 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, 35, 17, 31, 4, 37, 7, 6, 32, 36, 15, 30, 13, 5, 28, 12, 8, 26, 14, 34, 22, 19, 24, 38, 18, 11, 21, 27, 3, 25, 2, 16, 23, 20, 9, 10, 33, 29 } } } } }, 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 -0.11", "10 0.41", "11 0.11", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.15", "19 0.15", "2 -0.57", "20 0.4", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.5", "4 -0.5", "5 -0.62", "6 0.01", "7 -0.05", "8 -0.15", "9 0.54" } }, { 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 { 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 { "7", "1 1 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 5 10 14 15 16 17 rings", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } } }