PC-Compounds ::= { { id { id cid 52103712 }, 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 { s, o, o, o, o, n, 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, 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 }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 34, 34, 35 }, aid2 { 26, 32, 9, 11, 12, 17, 10, 22, 33, 27, 32, 32, 33, 36, 10, 15, 14, 12, 37, 38, 39, 40, 14, 16, 19, 41, 16, 42, 43, 18, 20, 21, 23, 28, 44, 24, 45, 25, 46, 29, 47, 48, 49, 50, 51, 25, 52, 53, 27, 30, 31, 33, 36, 54, 55, 56, 34, 57, 35, 58, 35, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, triple, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop -1, lbottom 32, right 33, rtop 5, rbottom 28, parity any, type planar }, planar { left 19, ltop 13, lbottom 44, right 28, rtop 33, rbottom 36, parity same, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -70023, 10, -4 }, { 38756, 10, -4 }, { 64789, 10, -4 }, { 28823, 10, -4 }, { -4323, 10, -3 }, { -6591, 10, -3 }, { -46553, 10, -4 }, { -15101, 10, -4 }, { 25332, 10, -4 }, { 20346, 10, -4 }, { 43719, 10, -4 }, { 5872, 10, -3 }, { -2205, 10, -4 }, { 6578, 10, -4 }, { 16549, 10, -4 }, { 278, 10, -3 }, { 76465, 10, -4 }, { 77425, 10, -4 }, { -16702, 10, -4 }, { 8747, 10, -3 }, { 89389, 10, -4 }, { 24457, 10, -4 }, { 65748, 10, -4 }, { 99435, 10, -4 }, { 100394, 10, -4 }, { -83816, 10, -4 }, { -79616, 10, -4 }, { -24931, 10, -4 }, { 36551, 10, -4 }, { -97378, 10, -4 }, { -89353, 10, -4 }, { -59929, 10, -4 }, { -39807, 10, -4 }, { -106809, 10, -4 }, { -102871, 10, -4 }, { -19491, 10, -4 }, { 4148, 10, -3 }, { 39067, 10, -4 }, { 60819, 10, -4 }, { 62736, 10, -4 }, { 2397, 10, -4 }, { 20235, 10, -4 }, { -3941, 10, -4 }, { -20791, 10, -4 }, { 86905, 10, -4 }, { 90297, 10, -4 }, { 18964, 10, -4 }, { 1808, 10, -3 }, { 57841, 10, -4 }, { 61793, 10, -4 }, { 6848, 10, -3 }, { 108011, 10, -4 }, { 109712, 10, -4 }, { 43472, 10, -4 }, { 42046, 10, -4 }, { 33582, 10, -4 }, { -100526, 10, -4 }, { -86387, 10, -4 }, { -117359, 10, -4 }, { -110348, 10, -4 } }, y { { 1716, 10, -3 }, { 7627, 10, -4 }, { 876, 10, -3 }, { -15145, 10, -4 }, { -5501, 10, -4 }, { -8298, 10, -4 }, { 5394, 10, -4 }, { 16239, 10, -4 }, { 5428, 10, -4 }, { -5998, 10, -4 }, { 19516, 10, -4 }, { 20266, 10, -4 }, { 1164, 10, -4 }, { -813, 10, -3 }, { 14722, 10, -4 }, { 1259, 10, -3 }, { 4432, 10, -4 }, { -8374, 10, -4 }, { -1089, 10, -4 }, { 12996, 10, -4 }, { -12616, 10, -4 }, { -28723, 10, -4 }, { -17675, 10, -4 }, { 8752, 10, -4 }, { -4054, 10, -4 }, { 6866, 10, -4 }, { -6463, 10, -4 }, { 3014, 10, -4 }, { -37802, 10, -4 }, { 10337, 10, -4 }, { -1666, 10, -3 }, { 3379, 10, -4 }, { 8, 10, -2 }, { 53, 10, -4 }, { -13277, 10, -4 }, { 10308, 10, -4 }, { 191, 10, -2 }, { 28442, 10, -4 }, { 20673, 10, -4 }, { 29261, 10, -4 }, { -16789, 10, -4 }, { 23588, 10, -4 }, { 19901, 10, -4 }, { -6404, 10, -4 }, { 22967, 10, -4 }, { -22558, 10, -4 }, { -30595, 10, -4 }, { -31112, 10, -4 }, { -14016, 10, -4 }, { -18539, 10, -4 }, { -27761, 10, -4 }, { 15412, 10, -4 }, { -7355, 10, -4 }, { -35661, 10, -4 }, { -36189, 10, -4 }, { -48315, 10, -4 }, { 20723, 10, -4 }, { -27106, 10, -4 }, { 2522, 10, -4 }, { -21141, 10, -4 } }, z { { 4824, 10, -4 }, { 401, 10, -3 }, { -5778, 10, -4 }, { -8465, 10, -4 }, { -1785, 10, -3 }, { 4351, 10, -4 }, { 2875, 10, -4 }, { -28682, 10, -4 }, { 3275, 10, -4 }, { -2982, 10, -4 }, { -2111, 10, -4 }, { -22, 10, -4 }, { 1907, 10, -4 }, { -3666, 10, -4 }, { 8849, 10, -4 }, { 8164, 10, -4 }, { -62, 10, -4 }, { 5384, 10, -4 }, { 1187, 10, -4 }, { 273, 10, -4 }, { 11166, 10, -4 }, { -8661, 10, -4 }, { 5113, 10, -4 }, { 6054, 10, -4 }, { 11501, 10, -4 }, { 5869, 10, -4 }, { 5458, 10, -4 }, { -8671, 10, -4 }, { -7981, 10, -4 }, { 6971, 10, -4 }, { 618, 10, -3 }, { 3938, 10, -4 }, { -7638, 10, -4 }, { 7667, 10, -4 }, { 7278, 10, -4 }, { -19724, 10, -4 }, { -12839, 10, -4 }, { 22, 10, -2 }, { 10745, 10, -4 }, { -4808, 10, -4 }, { -8735, 10, -4 }, { 13929, 10, -4 }, { 12594, 10, -4 }, { 9759, 10, -4 }, { -4005, 10, -4 }, { 15461, 10, -4 }, { -17954, 10, -4 }, { -58, 10, -4 }, { 1174, 10, -3 }, { -5061, 10, -4 }, { 8393, 10, -4 }, { 6298, 10, -4 }, { 16, 10, -1 }, { -16191, 10, -4 }, { 1348, 10, -4 }, { -8515, 10, -4 }, { 728, 10, -3 }, { 5884, 10, -4 }, { 8523, 10, -4 }, { 7832, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031B0A2000000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1254489, 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 { 45753, 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 { "10580692 12 18342739611999195715", "11135926 11 18272921722471866838", "11534866 41 17603585202134198018", "12664476 115 17989204842074746073", "12741549 16 18408039606613625757", "13383668 1 17385713690801588578", "14150022 121 18337673019327196101", "14251764 46 18412545418090183249", "15247644 1 16660364783678877579", "15461852 350 12468352449299543903", "15510794 2 18187368740574973619", "15840311 113 17313670455456392836", "16067689 302 18271247115515096518", "19315958 150 18271812293886468919", "20105231 36 17603583011515565186", "21095086 128 17822008722228258953", "21895431 317 16660913389100718266", "232437 2 18333450958746539649", "24893992 56 17917428769529616555", "249057 3 15267338543984548000", "3178227 256 18342736330506881876", "335507 130 18342457058579278205", "3991529 128 16702304567982792371", "44426699 60 18113907091531148428", "4625314 4 17894915182851898685", "59521120 56 17203036504569159638", "6009941 240 13470400111215973044", "67123 10 18408041814357626217", "9663363 56 15482673473438600689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70629, 10, -2 }, { 4042, 10, -2 }, { 237, 10, -2 }, { 132, 10, -2 }, { 236, 10, -1 }, { 176, 10, -2 }, { -81, 10, -2 }, { 159, 10, -2 }, { 1732, 10, -2 }, { -29, 10, -1 }, { -46, 10, -2 }, { 5, 10, -1 }, { -21, 10, -2 }, { 31, 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 { 1512407, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3918, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 96, 131, 147, 127, 168, 43, 128, 50, 53, 140, 122, 88, 86, 87, 156, 62, 154, 143, 178, 4, 116, 165, 149, 99, 28, 72, 65, 67, 121, 117, 92, 52, 74, 63, 26, 115, 167, 12, 119, 70, 84, 91, 77, 157, 124, 105, 47, 130, 123, 166, 94, 14, 110, 106, 146, 125, 31, 118, 80, 104, 179, 79, 78, 126, 37, 40, 71, 151, 141, 27, 148, 164, 23, 81, 169, 46, 59, 38, 34, 155, 109, 129, 138, 173, 42, 89, 98, 44, 134, 75, 58, 21, 18, 51, 45, 73, 39, 171, 15, 174, 114, 11, 137, 162, 172, 150, 161, 102, 69, 49, 41, 113, 176, 85, 107, 153, 48, 120, 135, 159, 54, 163, 90, 132, 133, 152, 82, 144, 103, 3, 24, 22, 177, 145, 170, 142, 56, 111, 1, 136, 35, 158, 160, 76, 9, 83, 61, 13, 17, 10, 64, 66, 101, 2, 93, 29, 36, 60, 108, 139, 112, 5, 19, 25, 95, 68, 97, 6, 16, 20, 55, 7, 100, 175, 57, 33, 30, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.08", "10 0.08", "11 0.28", "12 0.28", "13 0.03", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.14", "19 -0.18", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.14", "24 -0.15", "25 -0.15", "26 0.04", "27 0.23", "28 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.5", "33 0.3", "34 -0.15", "35 -0.15", "36 0.49", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.86", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.58", "8 -0.56", "9 0.08" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 acceptor", "3 6 7 32 cation", "5 1 6 26 27 32 rings", "6 17 18 20 21 24 25 rings", "6 26 27 30 31 34 35 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }