PC-Compounds ::= { { id { id cid 5994065 }, 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 }, element { s, s, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 13, 14, 13, 15, 29, 12, 15, 16, 31, 16, 20, 23, 10, 12, 13, 11, 15, 24, 16, 25, 26, 14, 17, 18, 27, 19, 28, 20, 30, 21, 22, 32, 23, 33, 34 }, order { single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 9, top 11, bottom 15, below 24, parity any, type tetrahedral }, planar { left 14, ltop 1, lbottom 12, right 17, rtop 18, rbottom 27, parity same, type planar }, planar { left 18, ltop 17, lbottom 28, right 19, rtop 30, rbottom 20, parity opposite, 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, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -1372, 10, -4 }, { 2495, 10, -3 }, { 30095, 10, -4 }, { 13542, 10, -4 }, { 48559, 10, -4 }, { 28541, 10, -4 }, { 41426, 10, -4 }, { -53048, 10, -4 }, { 21133, 10, -4 }, { 35261, 10, -4 }, { 39805, 10, -4 }, { 11492, 10, -4 }, { 16221, 10, -4 }, { -2077, 10, -4 }, { 38798, 10, -4 }, { 36921, 10, -4 }, { -13232, 10, -4 }, { -26516, 10, -4 }, { -37644, 10, -4 }, { -50898, 10, -4 }, { -62574, 10, -4 }, { -72847, 10, -4 }, { -66537, 10, -4 }, { 41209, 10, -4 }, { 50649, 10, -4 }, { 3541, 10, -3 }, { -12598, 10, -4 }, { -27541, 10, -4 }, { 32582, 10, -4 }, { -36785, 10, -4 }, { 26622, 10, -4 }, { -63757, 10, -4 }, { -83514, 10, -4 }, { -70031, 10, -4 } }, y { { 4743, 10, -4 }, { 9181, 10, -4 }, { -26168, 10, -4 }, { -9906, 10, -4 }, { -22026, 10, -4 }, { 23388, 10, -4 }, { 26969, 10, -4 }, { 4371, 10, -4 }, { -1419, 10, -4 }, { -3206, 10, -4 }, { 451, 10, -3 }, { -5003, 10, -4 }, { 3991, 10, -4 }, { -2004, 10, -4 }, { -17922, 10, -4 }, { 19348, 10, -4 }, { -4361, 10, -4 }, { -1441, 10, -4 }, { -388, 10, -3 }, { -1232, 10, -4 }, { -3841, 10, -4 }, { 496, 10, -4 }, { 5409, 10, -4 }, { 333, 10, -4 }, { 3524, 10, -4 }, { 494, 10, -4 }, { -8692, 10, -4 }, { 2846, 10, -4 }, { -35601, 10, -4 }, { -8209, 10, -4 }, { 32993, 10, -4 }, { -8286, 10, -4 }, { 91, 10, -4 }, { 9762, 10, -4 } }, z { { -16152, 10, -4 }, { -30023, 10, -4 }, { -7384, 10, -4 }, { 15771, 10, -4 }, { 5082, 10, -4 }, { 18933, 10, -4 }, { 588, 10, -4 }, { -8206, 10, -4 }, { -4815, 10, -4 }, { -2472, 10, -4 }, { 9948, 10, -4 }, { 4746, 10, -4 }, { -1675, 10, -3 }, { -4, 10, -2 }, { -1079, 10, -4 }, { 9027, 10, -4 }, { 6524, 10, -4 }, { 1525, 10, -4 }, { 8635, 10, -4 }, { 387, 10, -3 }, { 10419, 10, -4 }, { 1703, 10, -4 }, { -9489, 10, -4 }, { -1093, 10, -3 }, { 11335, 10, -4 }, { 19146, 10, -4 }, { 1648, 10, -3 }, { -8396, 10, -4 }, { -636, 10, -3 }, { 18581, 10, -4 }, { 18404, 10, -4 }, { 20202, 10, -4 }, { 3368, 10, -4 }, { -18737, 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 "005B765100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 391361, 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 { 55945, 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 { "10165383 225 18335424630007070756", "11796584 16 13190346750909677657", "12166972 35 18113622265995104765", "12236239 1 18334579032244541235", "12596602 18 18413107286634953755", "12616971 3 17561074800842492565", "12617007 42 17386018243143618950", "13533116 47 18412265004086666515", "14022347 108 16298391245068005994", "14170010 4 18413106157037345354", "14528608 73 15841553015718245161", "15420108 30 17391364279147172476", "17844677 252 18201162066400135241", "18222031 100 17168147810280096549", "20157964 124 18272087210262702995", "20554085 129 17897462803118466124", "21304303 94 13623813761874782136", "21344244 78 17774429483241436010", "22149856 69 14764360366428114495", "22956985 138 15839325241476770319", "23559900 14 17749399169111006442", "239999 70 17676493834454743126", "29717793 49 18187090525219906239", "3004659 81 16443070495588719877", "3411729 13 16444204186498088396", "495365 180 18341613750182614858", "542803 24 17060341829886711537", "8272917 22 18202283619710214826", "8988823 20 18272369763038867031", "9971528 1 18040155119176525269", "9999458 23 18343300366786660718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44083, 10, -2 }, { 1551, 10, -2 }, { 197, 10, -2 }, { 182, 10, -2 }, { 3193, 10, -2 }, { 58, 10, -2 }, { -74, 10, -2 }, { -71, 10, -2 }, { -162, 10, -2 }, { -251, 10, -2 }, { 81, 10, -2 }, { -352, 10, -2 }, { 59, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 912933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2527, 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, 33, 32, 28, 19, 17, 27, 5, 23, 34, 30, 20, 22, 21, 26, 38, 37, 8, 35, 6, 13, 11, 29, 18, 36, 12, 4, 14, 31, 25, 15, 9, 10, 3, 24, 7, 16, 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 { "31", "1 -0.24", "10 0.36", "11 0.06", "12 0.62", "13 0.58", "14 0.12", "15 0.66", "16 0.66", "17 -0.15", "18 -0.15", "19 -0.11", "2 -0.38", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.01", "27 0.15", "28 0.15", "29 0.5", "3 -0.65", "30 0.15", "31 0.5", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.28", "9 -0.42" } }, { 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 { 64, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 3 5 15 anion", "3 6 7 16 anion", "5 1 9 12 13 14 rings", "5 8 20 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }