PC-Compounds ::= { { id { id cid 99973 }, 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, 61, 62, 63, 64, 65 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 33, 34, 34, 36, 37, 37, 38, 39, 39, 42, 43, 43, 44 }, aid2 { 19, 27, 20, 32, 21, 53, 22, 54, 24, 41, 29, 55, 27, 31, 56, 33, 57, 35, 59, 32, 36, 60, 38, 61, 40, 62, 41, 42, 63, 44, 64, 45, 65, 20, 21, 46, 22, 47, 23, 48, 24, 49, 25, 29, 31, 50, 26, 27, 28, 33, 30, 36, 35, 32, 34, 51, 52, 35, 37, 38, 40, 39, 42, 40, 41, 43, 44, 45, 58, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double } }, stereo { tetrahedral { center 19, above 1, top 20, bottom 21, below 46, parity any, type tetrahedral }, tetrahedral { center 20, above 2, top 19, bottom 22, below 47, parity any, type tetrahedral }, tetrahedral { center 21, above 3, top 19, bottom 23, below 48, parity any, type tetrahedral }, tetrahedral { center 22, above 4, top 20, bottom 24, below 49, parity any, type tetrahedral }, tetrahedral { center 24, above 5, top 22, bottom 31, below 50, 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, 61, 62, 63, 64, 65 }, conformers { { x { { -2701, 10, -3 }, { -5744, 10, -4 }, { -50268, 10, -4 }, { -881, 10, -3 }, { 18615, 10, -4 }, { -49048, 10, -4 }, { -26043, 10, -4 }, { 32743, 10, -4 }, { -23166, 10, -4 }, { -4207, 10, -3 }, { -383, 10, -4 }, { -19092, 10, -4 }, { 27739, 10, -4 }, { 6158, 10, -4 }, { 1984, 10, -3 }, { 31666, 10, -4 }, { 55108, 10, -4 }, { 62563, 10, -4 }, { -2636, 10, -3 }, { -11561, 10, -4 }, { -3772, 10, -3 }, { -2596, 10, -4 }, { -36928, 10, -4 }, { 11373, 10, -4 }, { -29924, 10, -4 }, { -23795, 10, -4 }, { -27427, 10, -4 }, { -10388, 10, -4 }, { -41421, 10, -4 }, { 981, 10, -4 }, { 20211, 10, -4 }, { -1535, 10, -4 }, { -28427, 10, -4 }, { 14105, 10, -4 }, { -37692, 10, -4 }, { -8473, 10, -4 }, { 26453, 10, -4 }, { 15404, 10, -4 }, { 30469, 10, -4 }, { 4349, 10, -4 }, { 22385, 10, -4 }, { 35107, 10, -4 }, { 42602, 10, -4 }, { 47118, 10, -4 }, { 50892, 10, -4 }, { -28992, 10, -4 }, { -11494, 10, -4 }, { -36788, 10, -4 }, { -1463, 10, -4 }, { 10022, 10, -4 }, { 21902, 10, -4 }, { 15806, 10, -4 }, { -57085, 10, -4 }, { -10442, 10, -4 }, { -52352, 10, -4 }, { 37311, 10, -4 }, { -18447, 10, -4 }, { 456, 10, -2 }, { -38181, 10, -4 }, { -15769, 10, -4 }, { 33901, 10, -4 }, { 15675, 10, -4 }, { 38748, 10, -4 }, { 6293, 10, -3 }, { 63486, 10, -4 } }, y { { 17909, 10, -4 }, { 11377, 10, -4 }, { 23313, 10, -4 }, { 47622, 10, -4 }, { 24451, 10, -4 }, { 4349, 10, -4 }, { -2275, 10, -4 }, { 47205, 10, -4 }, { -33421, 10, -4 }, { -22, 10, -1 }, { 3067, 10, -4 }, { -35797, 10, -4 }, { -28113, 10, -4 }, { -42064, 10, -4 }, { 16243, 10, -4 }, { -29573, 10, -4 }, { -20764, 10, -4 }, { 5725, 10, -4 }, { 2483, 10, -3 }, { 24303, 10, -4 }, { 19542, 10, -4 }, { 34757, 10, -4 }, { 4647, 10, -4 }, { 36627, 10, -4 }, { -2263, 10, -4 }, { -14381, 10, -4 }, { 4295, 10, -4 }, { -17633, 10, -4 }, { -2092, 10, -4 }, { -10025, 10, -4 }, { 46272, 10, -4 }, { 2146, 10, -4 }, { -21266, 10, -4 }, { -13661, 10, -4 }, { -15332, 10, -4 }, { -2844, 10, -3 }, { -7803, 10, -4 }, { -24497, 10, -4 }, { 5645, 10, -4 }, { -31684, 10, -4 }, { 15962, 10, -4 }, { -16469, 10, -4 }, { 10089, 10, -4 }, { -12058, 10, -4 }, { 1234, 10, -4 }, { 35236, 10, -4 }, { 26055, 10, -4 }, { 2436, 10, -3 }, { 31799, 10, -4 }, { 41128, 10, -4 }, { 42825, 10, -4 }, { 56275, 10, -4 }, { 17054, 10, -4 }, { 49984, 10, -4 }, { 12732, 10, -4 }, { 38728, 10, -4 }, { -37289, 10, -4 }, { 20488, 10, -4 }, { -30919, 10, -4 }, { -428, 10, -2 }, { -2064, 10, -3 }, { -42905, 10, -4 }, { -3386, 10, -3 }, { -15925, 10, -4 }, { 15223, 10, -4 } }, z { { 16998, 10, -4 }, { 2207, 10, -4 }, { 888, 10, -4 }, { 5843, 10, -4 }, { -2899, 10, -4 }, { -26517, 10, -4 }, { 27365, 10, -4 }, { 123, 10, -3 }, { -14147, 10, -4 }, { -30387, 10, -4 }, { -18792, 10, -4 }, { 18857, 10, -4 }, { 18885, 10, -4 }, { 27423, 10, -4 }, { 18855, 10, -4 }, { -9913, 10, -4 }, { -20149, 10, -4 }, { -1744, 10, -3 }, { 4265, 10, -4 }, { -1167, 10, -4 }, { -474, 10, -3 }, { 6049, 10, -4 }, { -5842, 10, -4 }, { -236, 10, -4 }, { 4009, 10, -4 }, { 582, 10, -4 }, { 17137, 10, -4 }, { 5827, 10, -4 }, { -17232, 10, -4 }, { 1504, 10, -4 }, { 7717, 10, -4 }, { -6742, 10, -4 }, { -10774, 10, -4 }, { 5126, 10, -4 }, { -19337, 10, -4 }, { 14456, 10, -4 }, { -632, 10, -4 }, { 14078, 10, -4 }, { 308, 10, -4 }, { 18746, 10, -4 }, { 6972, 10, -4 }, { -7711, 10, -4 }, { -5268, 10, -4 }, { -13337, 10, -4 }, { -12065, 10, -4 }, { 6466, 10, -4 }, { -11988, 10, -4 }, { -14537, 10, -4 }, { 16545, 10, -4 }, { -10163, 10, -4 }, { 17965, 10, -4 }, { 8164, 10, -4 }, { -2081, 10, -4 }, { -3449, 10, -4 }, { -22905, 10, -4 }, { 2438, 10, -4 }, { -6611, 10, -4 }, { -4305, 10, -4 }, { -30327, 10, -4 }, { 24737, 10, -4 }, { 18197, 10, -4 }, { 29262, 10, -4 }, { -15023, 10, -4 }, { -23322, 10, -4 }, { -15564, 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 "0001868500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2069035, 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 { 111737, 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 { "10006869 2 17688042911731013153", "10675989 125 18192403425461677973", "1100329 8 18410016528488160096", "11285246 1 18194670686956766103", "12107698 1 18201157753836154439", "12156800 1 15681910798800848825", "12788726 201 18051694339244575696", "13140716 1 18192438682494231040", "14279260 333 18191597354906133870", "15297060 5 16619538533896677322", "17909252 39 17773309252032105502", "19311894 1 18340775853276296678", "19319366 153 18043258941659856563", "20764821 26 17903616511188466224", "20775438 99 17697561697351196015", "23559900 14 18200582713291344693", "354706 35 17615106120312001509", "44344687 77 17907285908852849375", "460360 51 17898005982941472440", "463206 1 18411140216576359916", "57527585 103 17972325276318325779", "70251023 43 17986672782111339031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82043, 10, -2 }, { 936, 10, -2 }, { 572, 10, -2 }, { 228, 10, -2 }, { 491, 10, -2 }, { 36, 10, -1 }, { -9, 10, -2 }, { -36, 10, -2 }, { -684, 10, -2 }, { 152, 10, -2 }, { 25, 10, -1 }, { -124, 10, -2 }, { -203, 10, -2 }, { -41, 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 { 1872547, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 414, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 4, 7, 3, 5, 6, 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 { "54", "1 -0.43", "10 -0.53", "11 -0.57", "12 -0.53", "13 -0.53", "14 -0.53", "15 -0.57", "16 -0.53", "17 -0.53", "18 -0.53", "19 0.28", "2 -0.43", "20 0.28", "21 0.42", "22 0.28", "23 -0.14", "24 0.28", "25 0.09", "27 0.63", "29 0.08", "3 -0.68", "30 0.09", "31 0.28", "32 0.63", "33 0.08", "35 0.08", "36 0.08", "38 0.08", "39 0.09", "4 -0.68", "40 0.08", "41 0.63", "42 0.08", "43 -0.15", "44 0.08", "45 0.08", "5 -0.43", "53 0.4", "54 0.4", "55 0.45", "56 0.4", "57 0.45", "58 0.15", "59 0.45", "6 -0.53", "60 0.45", "61 0.45", "62 0.45", "63 0.45", "64 0.45", "65 0.45", "7 -0.57", "8 -0.68", "9 -0.53" } }, { 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 { 22, 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 { "22", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 13 donor", "1 14 donor", "1 15 acceptor", "1 16 donor", "1 17 donor", "1 18 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 8 donor", "1 9 donor", "6 1 19 21 23 25 27 rings", "6 23 25 26 29 33 35 rings", "6 28 30 34 36 38 40 rings", "6 37 39 42 43 44 45 rings" } } }, count { heavy-atom 45, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 994 } } }