PC-Compounds ::= { { id { id cid 5068513 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 27, 16, 17, 23, 31, 7, 14, 16, 15, 17, 19, 8, 9, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 17, 45, 46, 16, 18, 47, 21, 22, 20, 48, 49, 23, 26, 24, 50, 25, 51, 28, 27, 52, 27, 53, 29, 54, 30, 55, 30, 56, 57, 58, 59, 60 }, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 16, bottom 18, below 47, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -5339, 10, -4 }, { -9896, 10, -4 }, { 531, 10, -3 }, { 33838, 10, -4 }, { -14754, 10, -4 }, { 10158, 10, -4 }, { -26672, 10, -4 }, { -39019, 10, -4 }, { -24653, 10, -4 }, { -51689, 10, -4 }, { -37096, 10, -4 }, { -5743, 10, -3 }, { -47757, 10, -4 }, { -12957, 10, -4 }, { 4938, 10, -4 }, { -7071, 10, -4 }, { 1696, 10, -4 }, { 218, 10, -3 }, { 24608, 10, -4 }, { 30661, 10, -4 }, { 8741, 10, -4 }, { -6918, 10, -4 }, { 34979, 10, -4 }, { 6202, 10, -4 }, { -9457, 10, -4 }, { 31873, 10, -4 }, { -2896, 10, -4 }, { 40579, 10, -4 }, { 37473, 10, -4 }, { 41826, 10, -4 }, { 38542, 10, -4 }, { -27792, 10, -4 }, { -40636, 10, -4 }, { -37518, 10, -4 }, { -17785, 10, -4 }, { -19378, 10, -4 }, { -49821, 10, -4 }, { -5942, 10, -3 }, { -41471, 10, -4 }, { -33829, 10, -4 }, { -6608, 10, -3 }, { -61347, 10, -4 }, { -43259, 10, -4 }, { -53658, 10, -4 }, { -18439, 10, -4 }, { -16391, 10, -4 }, { 12524, 10, -4 }, { 26855, 10, -4 }, { 29246, 10, -4 }, { 15834, 10, -4 }, { -12135, 10, -4 }, { 11293, 10, -4 }, { -16513, 10, -4 }, { 28566, 10, -4 }, { 44175, 10, -4 }, { 38452, 10, -4 }, { 46185, 10, -4 }, { 36853, 10, -4 }, { 32811, 10, -4 }, { 49327, 10, -4 } }, y { { 64256, 10, -4 }, { 1321, 10, -4 }, { -5943, 10, -4 }, { -2279, 10, -4 }, { -4948, 10, -4 }, { 2087, 10, -4 }, { -12393, 10, -4 }, { -5845, 10, -4 }, { -27098, 10, -4 }, { -7944, 10, -4 }, { -35904, 10, -4 }, { -22061, 10, -4 }, { -33106, 10, -4 }, { -1478, 10, -4 }, { 8987, 10, -4 }, { 1213, 10, -4 }, { -2463, 10, -4 }, { 23862, 10, -4 }, { 1852, 10, -4 }, { -11077, 10, -4 }, { 31222, 10, -4 }, { 30129, 10, -4 }, { -12508, 10, -4 }, { 44872, 10, -4 }, { 43778, 10, -4 }, { -21581, 10, -4 }, { 5115, 10, -3 }, { -24588, 10, -4 }, { -33661, 10, -4 }, { -35165, 10, -4 }, { -4687, 10, -4 }, { -1201, 10, -3 }, { -9264, 10, -4 }, { 5024, 10, -4 }, { -31484, 10, -4 }, { -28074, 10, -4 }, { -4966, 10, -4 }, { -1114, 10, -4 }, { -35129, 10, -4 }, { -46335, 10, -4 }, { -22303, 10, -4 }, { -24205, 10, -4 }, { -30925, 10, -4 }, { -42271, 10, -4 }, { -8348, 10, -4 }, { 8778, 10, -4 }, { 8083, 10, -4 }, { 3265, 10, -4 }, { 10367, 10, -4 }, { 26752, 10, -4 }, { 24888, 10, -4 }, { 50616, 10, -4 }, { 48683, 10, -4 }, { -20559, 10, -4 }, { -26489, 10, -4 }, { -41894, 10, -4 }, { -44576, 10, -4 }, { 4493, 10, -4 }, { -12604, 10, -4 }, { -6596, 10, -4 } }, z { { -2049, 10, -4 }, { 20725, 10, -4 }, { -29818, 10, -4 }, { 16406, 10, -4 }, { -112, 10, -3 }, { -8461, 10, -4 }, { 2414, 10, -4 }, { -3859, 10, -4 }, { -1355, 10, -4 }, { 4437, 10, -4 }, { -2154, 10, -4 }, { 4176, 10, -4 }, { 8381, 10, -4 }, { -15113, 10, -4 }, { 3427, 10, -4 }, { 8736, 10, -4 }, { -18585, 10, -4 }, { 1956, 10, -4 }, { -10314, 10, -4 }, { -5662, 10, -4 }, { -7902, 10, -4 }, { 10464, 10, -4 }, { 7478, 10, -4 }, { -9253, 10, -4 }, { 9111, 10, -4 }, { -14697, 10, -4 }, { -746, 10, -4 }, { 11636, 10, -4 }, { -10538, 10, -4 }, { 2628, 10, -4 }, { 29652, 10, -4 }, { 13316, 10, -4 }, { -14153, 10, -4 }, { -4395, 10, -4 }, { 6024, 10, -4 }, { -10928, 10, -4 }, { 14831, 10, -4 }, { 693, 10, -4 }, { -12186, 10, -4 }, { -1157, 10, -4 }, { 10923, 10, -4 }, { -5846, 10, -4 }, { 18132, 10, -4 }, { 9668, 10, -4 }, { -21621, 10, -4 }, { -168, 10, -2 }, { 11271, 10, -4 }, { -20965, 10, -4 }, { -5202, 10, -4 }, { -14771, 10, -4 }, { 18381, 10, -4 }, { -16936, 10, -4 }, { 15752, 10, -4 }, { -24992, 10, -4 }, { 21689, 10, -4 }, { -17554, 10, -4 }, { 5853, 10, -4 }, { 35379, 10, -4 }, { 34596, 10, -4 }, { 29827, 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 "004D56E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 104994, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35524, 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 { "10074138 170 17977929203469292344", "11421498 54 18337686294964599932", "11578080 2 17606093303830621533", "11763715 3 18192459435723269238", "12160290 23 17771918125009924061", "12422481 6 17702673129503461841", "12788726 201 18262530177879504678", "13004483 165 18339359673624981238", "13692114 37 17544183888463490617", "13911987 19 17828232079118499956", "13955234 65 17977958096268030907", "14068700 675 18187644679064876978", "14866123 147 17690282603731300867", "14955137 171 18053102006613205332", "15664445 248 18268158737053094468", "15775530 1 17827326042465788413", "15927050 60 17042045140236186260", "17868525 174 18339364171188709825", "1813 80 18412825798124631099", "20600515 1 18343024367724142025", "21304303 282 17617362992919867701", "21344244 78 18200026373825160521", "22033318 11 17838944470831434545", "23366157 5 18050007989429382623", "23559900 14 18196941191363477175", "24893989 43 14953326797836627424", "3380486 145 17912043340291798444", "3380486 77 18270699609730729971", "3383291 50 16322310789586780314", "345986 75 18041834009081794939", "394222 165 17623863721958140683", "4058900 60 17401221452350773537", "463206 1 18260553333283169219", "484985 159 17683799917586575598", "5265222 85 17184778800552310998", "6086070 43 18335971010034212103", "613672 6 18339061744718366911", "6442390 28 9295283937228633099", "79837 15 17762340206485153289", "9777508 108 17764027969460202547" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60312, 10, -2 }, { 886, 10, -2 }, { 722, 10, -2 }, { 192, 10, -2 }, { 723, 10, -2 }, { 1245, 10, -2 }, { -16, 10, -2 }, { -1456, 10, -2 }, { -284, 10, -2 }, { -5, 10, -2 }, { 23, 10, -2 }, { -186, 10, -2 }, { -38, 10, -2 }, { 11, 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 { 1289729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3331, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 35, 66, 45, 43, 64, 14, 62, 18, 63, 59, 77, 74, 12, 47, 9, 58, 27, 34, 69, 73, 15, 76, 44, 13, 38, 33, 46, 23, 30, 24, 31, 50, 22, 20, 65, 57, 28, 19, 71, 40, 72, 32, 48, 53, 51, 16, 39, 61, 29, 37, 67, 52, 60, 41, 11, 55, 54, 10, 56, 17, 75, 68, 42, 36, 7, 49, 2, 8, 6, 25, 5, 70, 3, 21, 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 { "33", "1 -0.19", "14 0.36", "15 0.5", "16 0.57", "17 0.57", "18 -0.14", "19 0.44", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "4 -0.36", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "7 0.3" } }, { 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 { 72, 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 acceptor", "1 4 acceptor", "6 18 21 22 24 25 27 rings", "6 20 23 26 28 29 30 rings", "6 5 6 14 15 16 17 rings", "7 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 1 } } }