PC-Compounds ::= { { id { id cid 21118330 }, 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 { o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18 }, aid2 { 17, 35, 19, 36, 17, 19, 20, 37, 20, 11, 12, 26, 18, 21, 21, 38, 39, 21, 40, 41, 13, 17, 22, 14, 19, 23, 15, 24, 25, 16, 27, 28, 18, 29, 30, 20, 31, 32, 33, 34 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, 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 } }, stereo { tetrahedral { center 11, above 7, top 13, bottom 17, below 22, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 19, bottom 14, below 23, parity counterclockwise, 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 }, conformers { { x { { 2607, 10, -4 }, { -29214, 10, -4 }, { 6548, 10, -4 }, { -20973, 10, -4 }, { -48989, 10, -4 }, { -53079, 10, -4 }, { -8332, 10, -4 }, { 43667, 10, -4 }, { 63348, 10, -4 }, { 58223, 10, -4 }, { 2843, 10, -4 }, { -20622, 10, -4 }, { 15556, 10, -4 }, { -32388, 10, -4 }, { 27792, 10, -4 }, { -35788, 10, -4 }, { 4151, 10, -4 }, { 40404, 10, -4 }, { -23461, 10, -4 }, { -46755, 10, -4 }, { 54463, 10, -4 }, { 1216, 10, -4 }, { -1956, 10, -3 }, { 13964, 10, -4 }, { 17568, 10, -4 }, { -6316, 10, -4 }, { -30269, 10, -4 }, { -41347, 10, -4 }, { 29604, 10, -4 }, { 25794, 10, -4 }, { -38995, 10, -4 }, { -26924, 10, -4 }, { 38788, 10, -4 }, { 48587, 10, -4 }, { 3568, 10, -4 }, { -31027, 10, -4 }, { -56181, 10, -4 }, { 62088, 10, -4 }, { 71528, 10, -4 }, { 66632, 10, -4 }, { 52668, 10, -4 } }, y { { 30816, 10, -4 }, { 27678, 10, -4 }, { 13311, 10, -4 }, { 12486, 10, -4 }, { -32128, 10, -4 }, { -20706, 10, -4 }, { -37, 10, -4 }, { -6795, 10, -4 }, { -143, 10, -2 }, { -22335, 10, -4 }, { 9045, 10, -4 }, { 7403, 10, -4 }, { 92, 10, -3 }, { -1823, 10, -4 }, { 9917, 10, -4 }, { -12732, 10, -4 }, { 17577, 10, -4 }, { 1911, 10, -4 }, { 15768, 10, -4 }, { -22071, 10, -4 }, { -13904, 10, -4 }, { 15529, 10, -4 }, { 14219, 10, -4 }, { -534, 10, -3 }, { -5866, 10, -4 }, { -6056, 10, -4 }, { -6576, 10, -4 }, { 4332, 10, -4 }, { 16077, 10, -4 }, { 16761, 10, -4 }, { -8139, 10, -4 }, { -18872, 10, -4 }, { -4031, 10, -4 }, { 897, 10, -3 }, { 363, 10, -2 }, { 33074, 10, -4 }, { -38091, 10, -4 }, { -8714, 10, -4 }, { -20291, 10, -4 }, { -27971, 10, -4 }, { -23141, 10, -4 } }, z { { 836, 10, -3 }, { -59, 10, -2 }, { 22246, 10, -4 }, { -20571, 10, -4 }, { -7638, 10, -4 }, { 11573, 10, -4 }, { 1001, 10, -4 }, { 16, 10, -2 }, { -9947, 10, -4 }, { 10757, 10, -4 }, { -1459, 10, -4 }, { 3308, 10, -4 }, { -4349, 10, -4 }, { 6907, 10, -4 }, { -6625, 10, -4 }, { -3286, 10, -4 }, { 11024, 10, -4 }, { -9706, 10, -4 }, { -9042, 10, -4 }, { 1179, 10, -4 }, { 566, 10, -4 }, { -10131, 10, -4 }, { 11831, 10, -4 }, { -13224, 10, -4 }, { 4041, 10, -4 }, { 8983, 10, -4 }, { 16583, 10, -4 }, { 849, 10, -3 }, { 2263, 10, -4 }, { -14956, 10, -4 }, { -12698, 10, -4 }, { -5227, 10, -4 }, { -18782, 10, -4 }, { -11574, 10, -4 }, { 16437, 10, -4 }, { -13888, 10, -4 }, { -4647, 10, -4 }, { -18311, 10, -4 }, { -9651, 10, -4 }, { 10148, 10, -4 }, { 19205, 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 "01423D7A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 350172, 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 { 71281, 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 { "11796584 16 18267018354711883882", "11809386 21 18114457877251256443", "12633257 1 17345485953903102279", "12760667 363 18413107277734048911", "12916754 54 18334298686047930524", "13955234 65 17766845300788062889", "14123255 352 9511471008825237139", "14251740 79 18113339695421763315", "14251751 18 18409446986086688038", "14251764 30 18042697267907983843", "14347332 77 18259982669303836855", "15163728 17 8142094185933155833", "18186145 218 14924235927821067316", "19784866 135 18410856594490118923", "19784866 140 17458344182453503611", "200 152 18187371974400406584", "23559900 14 18335973281534276677", "270888 7 8934735378646940527", "316301 35 18126564767568367379", "3286 77 18059018422736637617", "44062 13 18261954042228739956", "5104073 3 18060142054484199168", "59755656 520 18043243544977736181", "633830 44 15792022129836928716", "7062679 13 18410290345564477530", "76465 3 18410856594052385934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37703, 10, -2 }, { 1309, 10, -2 }, { 315, 10, -2 }, { 137, 10, -2 }, { 1224, 10, -2 }, { 32, 10, -2 }, { -17, 10, -2 }, { 1498, 10, -2 }, { 7, 10, -1 }, { -291, 10, -2 }, { -23, 10, -2 }, { -3, 10, -2 }, { -45, 10, -2 }, { 21, 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 { 737664, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 223, 10, 0 } } } } }, 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 { 2, 31, 68, 36, 102, 71, 32, 92, 91, 46, 41, 80, 59, 3, 61, 84, 19, 45, 57, 106, 44, 116, 105, 40, 11, 85, 111, 17, 38, 110, 115, 77, 55, 97, 16, 37, 47, 14, 12, 98, 72, 13, 35, 54, 93, 39, 23, 56, 43, 21, 28, 29, 108, 81, 15, 60, 76, 53, 4, 112, 87, 22, 99, 79, 42, 103, 7, 117, 5, 20, 69, 100, 113, 49, 83, 30, 78, 70, 34, 121, 26, 118, 8, 94, 24, 114, 123, 27, 58, 88, 1, 66, 50, 52, 33, 65, 119, 96, 6, 74, 62, 63, 120, 82, 64, 104, 25, 9, 73, 90, 67, 10, 48, 109, 95, 51, 89, 101, 18, 107, 86, 75, 122 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.65", "10 -0.85", "11 0.33", "12 0.33", "16 0.06", "17 0.66", "18 0.25", "19 0.66", "2 -0.65", "20 0.66", "21 0.55", "26 0.36", "3 -0.57", "35 0.5", "36 0.5", "37 0.5", "38 0.4", "39 0.4", "4 -0.57", "40 0.4", "41 0.4", "5 -0.65", "6 -0.57", "7 -0.9", "8 -0.7", "9 -0.85" } }, { 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 { 11, 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 { "14", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 9 donor", "3 1 3 17 anion", "3 2 4 19 anion", "3 5 6 20 anion", "4 8 9 10 21 cation" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }