PC-Compound ::= { id { id cid 921046 }, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { br, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 20, 20, 20 }, aid2 { 18, 12, 13, 5, 12, 32, 13, 33, 7, 8, 12, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 11, 28, 29, 30, 31, 14, 15, 16, 18, 34, 19, 35, 18, 19, 20, 36, 37, 38, 39 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 61907, 10, -4 }, { -21701, 10, -4 }, { 8051, 10, -4 }, { -12817, 10, -4 }, { 17, 10, -3 }, { -36634, 10, -4 }, { -46822, 10, -4 }, { -40682, 10, -4 }, { -60964, 10, -4 }, { -5484, 10, -3 }, { -64955, 10, -4 }, { -23063, 10, -4 }, { 9984, 10, -4 }, { 23809, 10, -4 }, { 34422, 10, -4 }, { 25576, 10, -4 }, { 49455, 10, -4 }, { 47393, 10, -4 }, { 38546, 10, -4 }, { 63165, 10, -4 }, { -36225, 10, -4 }, { -46785, 10, -4 }, { -44088, 10, -4 }, { -33659, 10, -4 }, { -40056, 10, -4 }, { -68063, 10, -4 }, { -61567, 10, -4 }, { -55094, 10, -4 }, { -57645, 10, -4 }, { -74869, 10, -4 }, { -65735, 10, -4 }, { -14262, 10, -4 }, { 186, 10, -3 }, { 32787, 10, -4 }, { 1737, 10, -3 }, { 39962, 10, -4 }, { 69005, 10, -4 }, { 62864, 10, -4 }, { 68375, 10, -4 } }, y { { 17324, 10, -4 }, { -17613, 10, -4 }, { 19692, 10, -4 }, { 2749, 10, -4 }, { -1561, 10, -4 }, { 202, 10, -4 }, { -10485, 10, -4 }, { 7182, 10, -4 }, { -4794, 10, -4 }, { 12831, 10, -4 }, { 2128, 10, -4 }, { -5994, 10, -4 }, { 7684, 10, -4 }, { 2317, 10, -4 }, { 10723, 10, -4 }, { -10911, 10, -4 }, { -7668, 10, -4 }, { 5674, 10, -4 }, { -15961, 10, -4 }, { -13521, 10, -4 }, { 768, 10, -3 }, { -18757, 10, -4 }, { -14826, 10, -4 }, { 15292, 10, -4 }, { 127, 10, -4 }, { -12841, 10, -4 }, { 2372, 10, -4 }, { 21002, 10, -4 }, { 17128, 10, -4 }, { 6659, 10, -4 }, { -5324, 10, -4 }, { 12293, 10, -4 }, { -11318, 10, -4 }, { 211, 10, -2 }, { -17587, 10, -4 }, { -26364, 10, -4 }, { -832, 10, -3 }, { -24097, 10, -4 }, { -12962, 10, -4 } }, z { { -5108, 10, -4 }, { 1809, 10, -4 }, { 1022, 10, -4 }, { -496, 10, -3 }, { -3727, 10, -4 }, { -3502, 10, -4 }, { -7526, 10, -4 }, { 9502, 10, -4 }, { -8287, 10, -4 }, { 8702, 10, -4 }, { 4712, 10, -4 }, { -1967, 10, -4 }, { -7, 10, -2 }, { 273, 10, -4 }, { -2361, 10, -4 }, { 376, 10, -3 }, { 2046, 10, -4 }, { -1463, 10, -4 }, { 4658, 10, -4 }, { 3119, 10, -4 }, { -11541, 10, -4 }, { -306, 10, -4 }, { -17222, 10, -4 }, { 11786, 10, -4 }, { 17893, 10, -4 }, { -1051, 10, -3 }, { -16572, 10, -4 }, { 1387, 10, -4 }, { 18384, 10, -4 }, { 3584, 10, -4 }, { 12724, 10, -4 }, { -8095, 10, -4 }, { -5921, 10, -4 }, { -5149, 10, -4 }, { 6169, 10, -4 }, { 747, 10, -3 }, { 10783, 10, -4 }, { 5972, 10, -4 }, { -6496, 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 "000E0DD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 414113, 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 { 37056, 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 { "10299344 5 18412546509333590678", "10906281 52 18341911691620670646", "11089746 13 17775562048283341608", "11287383 113 15647060382168494692", "11315181 36 18342175596745925365", "12107183 9 17621606012375029811", "12166972 35 18060136578860046849", "12236239 1 18272652350401518793", "12516196 113 18343861130285126288", "12596602 18 17775280581933482610", "12788726 201 17845946146985153992", "12916748 109 15936406736900159140", "13167372 99 18341052930190314760", "13533116 47 18272651212631168714", "13685833 64 18040437698429322715", "1420 363 16660364770440189073", "14251764 18 18342739632956846485", "14341114 176 18259706696523071852", "15183329 4 18411136922230526575", "15196674 1 18335420214152910210", "17834072 33 18343299288264143895", "17844677 252 18040716935306501732", "19489759 90 16917066651377626099", "20281389 69 18411419505509798953", "20645477 70 18335979788277848190", "21033648 29 17531791533524963285", "21267235 1 18336549318442673414", "220451 1 18343584057560080415", "23081809 10 18343580754624585327", "23402539 116 17988920072794354213", "23522609 53 18267611089568047813", "23536379 177 18343301457338718531", "23559900 14 18268702982397860529", "29717793 49 18130793343728774358", "300161 21 18408881862605267972", "3004659 81 18260265231656301010", "345986 75 18191853544438857768", "34797466 226 16200154352261372984", "4073 2 18041284369353512074", "4214541 1 18413387635876447829", "4325135 7 18260548940147874852", "4340502 62 16370721544060029122", "4463277 17 18410012139142099860", "5104073 3 18262233430236499634", "5385378 56 16844745123046685823", "542803 24 17988924478860938213", "59755656 520 18260265261985167131", "6328613 192 18412548738258567664", "9965369 4 18343582906835840683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39583, 10, -2 }, { 1867, 10, -2 }, { 17, 10, -1 }, { 84, 10, -2 }, { 635, 10, -2 }, { 9, 10, -2 }, { -2, 10, -2 }, { 73, 10, -2 }, { -23, 10, -2 }, { -182, 10, -2 }, { -1, 10, -1 }, { 66, 10, -2 }, { 4, 10, -2 }, { -157, 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 { 810899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2322, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 27, 25, 3, 18, 8, 23, 28, 2, 26, 10, 17, 19, 29, 21, 7, 13, 20, 11, 22, 4, 24, 14, 6, 9, 12, 5, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.11", "12 0.57", "13 0.54", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.11", "19 -0.15", "2 -0.57", "20 0.14", "3 -0.57", "32 0.37", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "4 -0.43", "5 -0.43", "6 0.06" } }, { 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 { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 14 15 16 17 18 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 4 } }