PC-Compounds ::= { { id { id cid 46497943 }, 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 }, element { s, o, o, o, o, n, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 10, 20, 16, 25, 14, 8, 8, 7, 14, 34, 19, 13, 20, 24, 12, 14, 26, 15, 17, 19, 27, 28, 29, 15, 16, 30, 18, 18, 31, 32, 33, 21, 22, 35, 23, 36, 24, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 12, bottom 14, below 26, parity any, type tetrahedral }, planar { left 7, ltop -1, lbottom 6, right 19, rtop 33, rbottom 11, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -50169, 10, -4 }, { 56701, 10, -4 }, { -26792, 10, -4 }, { 51857, 10, -4 }, { 48594, 10, -4 }, { -19429, 10, -4 }, { -6558, 10, -4 }, { 4662, 10, -3 }, { -44421, 10, -4 }, { -42994, 10, -4 }, { 16043, 10, -4 }, { -51872, 10, -4 }, { 38155, 10, -4 }, { -29035, 10, -4 }, { 24488, 10, -4 }, { 43378, 10, -4 }, { 21268, 10, -4 }, { 34933, 10, -4 }, { 1604, 10, -4 }, { -42219, 10, -4 }, { -34306, 10, -4 }, { -28264, 10, -4 }, { -30291, 10, -4 }, { -38385, 10, -4 }, { 61095, 10, -4 }, { -42395, 10, -4 }, { -61815, 10, -4 }, { -4746, 10, -3 }, { -5309, 10, -3 }, { 20411, 10, -4 }, { 14917, 10, -4 }, { 38248, 10, -4 }, { -1881, 10, -4 }, { -2159, 10, -3 }, { -3273, 10, -3 }, { -21979, 10, -4 }, { -25677, 10, -4 }, { -4028, 10, -3 }, { 59429, 10, -4 }, { 56717, 10, -4 }, { 71922, 10, -4 } }, y { { 6474, 10, -4 }, { 7281, 10, -4 }, { 31001, 10, -4 }, { -16485, 10, -4 }, { -25246, 10, -4 }, { 10505, 10, -4 }, { 13074, 10, -4 }, { -16221, 10, -4 }, { -16008, 10, -4 }, { 15634, 10, -4 }, { 4399, 10, -4 }, { 27509, 10, -4 }, { -5315, 10, -4 }, { 201, 10, -2 }, { -6207, 10, -4 }, { 6179, 10, -4 }, { 15893, 10, -4 }, { 16784, 10, -4 }, { 3468, 10, -4 }, { -9439, 10, -4 }, { -14299, 10, -4 }, { -267, 10, -2 }, { -33761, 10, -4 }, { -28032, 10, -4 }, { 19411, 10, -4 }, { 9166, 10, -4 }, { 24231, 10, -4 }, { 33266, 10, -4 }, { 34395, 10, -4 }, { -15174, 10, -4 }, { 24301, 10, -4 }, { 26019, 10, -4 }, { -5919, 10, -4 }, { 1625, 10, -4 }, { -8753, 10, -4 }, { -3085, 10, -3 }, { -43441, 10, -4 }, { -3313, 10, -3 }, { 28043, 10, -4 }, { 20776, 10, -4 }, { 18559, 10, -4 } }, z { { 7284, 10, -4 }, { 5751, 10, -4 }, { 2558, 10, -4 }, { -17665, 10, -4 }, { 2196, 10, -4 }, { -5369, 10, -4 }, { -2102, 10, -4 }, { -6277, 10, -4 }, { -6133, 10, -4 }, { -6742, 10, -4 }, { -2211, 10, -4 }, { -10223, 10, -4 }, { -2857, 10, -4 }, { -2674, 10, -4 }, { -5497, 10, -4 }, { 3071, 10, -4 }, { 3718, 10, -4 }, { 6359, 10, -4 }, { -4996, 10, -4 }, { 5474, 10, -4 }, { 15758, 10, -4 }, { 14014, 10, -4 }, { 2208, 10, -4 }, { -7468, 10, -4 }, { 11822, 10, -4 }, { -15565, 10, -4 }, { -13451, 10, -4 }, { -1844, 10, -3 }, { -178, 10, -3 }, { -1012, 10, -3 }, { 6382, 10, -4 }, { 10978, 10, -4 }, { -97, 10, -2 }, { -979, 10, -3 }, { 24951, 10, -4 }, { 21835, 10, -4 }, { 63, 10, -3 }, { -16856, 10, -4 }, { 5289, 10, -4 }, { 2177, 10, -3 }, { 13229, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5809700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 777505, 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 { 55911, 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 15607063804252725769", "11014199 57 17761778768287270175", "11045977 3 18341049635871141084", "11370993 144 18130801044230472721", "11405975 8 18412827953992407232", "11552529 35 17773599515039333219", "12616971 3 15936410031145479852", "13583140 156 18131064982576534992", "14251740 79 18339086990962933379", "14341114 176 18341336612722284048", "14461889 52 18271231812266227488", "14659021 117 18192701470300559563", "14844126 61 18262798600972992299", "17844677 252 18413394224303811812", "17913733 40 17631728396057296896", "19958102 18 18187917344868134471", "21065198 57 18410575076105293052", "23559900 14 18411696569507578368", "3383291 50 18187650262870606667", "4015057 19 18130773586858737169", "4073 2 18408884044907863248", "508706 21 18335421296263103339", "5104073 3 18271523109548327160", "5364581 5 18194393626742790456", "5924683 9 18270678792150729983", "59755656 520 18265613192032283773", "8863177 126 18341336621987231222", "9709674 26 18409730702956991485" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47494, 10, -2 }, { 153, 10, -1 }, { 38, 10, -1 }, { 118, 10, -2 }, { 13, 10, 0 }, { 116, 10, -2 }, { -8, 10, -2 }, { -32, 10, -2 }, { -69, 10, -2 }, { -416, 10, -2 }, { 1, 10, -1 }, { -3, 10, -2 }, { 33, 10, -2 }, { 265, 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 { 984523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2726, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 120, 112, 84, 40, 113, 78, 51, 87, 61, 118, 110, 43, 52, 10, 83, 94, 73, 119, 18, 108, 102, 115, 80, 91, 107, 33, 13, 70, 12, 7, 65, 89, 27, 79, 88, 67, 90, 97, 76, 3, 68, 32, 111, 53, 39, 101, 96, 93, 54, 99, 46, 26, 69, 114, 20, 77, 28, 56, 31, 74, 103, 105, 72, 45, 57, 63, 71, 106, 25, 109, 86, 58, 35, 41, 21, 14, 82, 117, 59, 4, 81, 85, 44, 8, 66, 47, 50, 34, 98, 48, 104, 95, 2, 29, 19, 38, 36, 75, 5, 55, 49, 60, 22, 64, 37, 17, 42, 9, 23, 16, 24, 62, 30, 11, 92, 116, 100, 15, 6 } } } } }, 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 -0.33", "10 0.29", "11 0.09", "13 0.13", "14 0.57", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.36", "20 0.41", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 0.28", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.06", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.52", "5 -0.52", "6 -0.37", "7 -0.51", "8 0.91", "9 -0.62" } }, { 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 { 8, 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 { "11", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 9 acceptor", "6 11 13 15 16 17 18 rings", "6 9 20 21 22 23 24 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }