PC-Compounds ::= { { id { id cid 3232214 }, 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 { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 4, 5, 9, 19, 24, 25, 26, 13, 14, 16, 15, 26, 44, 20, 21, 11, 12, 15, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 42, 43, 17, 18, 22, 45, 23, 46, 22, 23, 24, 47, 48, 25, 49, 50, 51, 52, 53, 54, 55, 56, 27, 28, 29, 30, 57, 31, 58, 32, 59, 32, 60 }, order { single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 { { -91397, 10, -4 }, { 63932, 10, -4 }, { 5798, 10, -3 }, { 70635, 10, -4 }, { 679, 10, -2 }, { -54854, 10, -4 }, { 5267, 10, -4 }, { -46089, 10, -4 }, { 64768, 10, -4 }, { -23315, 10, -4 }, { -17428, 10, -4 }, { -13477, 10, -4 }, { -3695, 10, -4 }, { 276, 10, -4 }, { -36857, 10, -4 }, { 19043, 10, -4 }, { 24844, 10, -4 }, { 27488, 10, -4 }, { 46753, 10, -4 }, { 59528, 10, -4 }, { 59676, 10, -4 }, { 38569, 10, -4 }, { 41213, 10, -4 }, { 63267, 10, -4 }, { 63405, 10, -4 }, { -54493, 10, -4 }, { -63687, 10, -4 }, { -7557, 10, -3 }, { -60047, 10, -4 }, { -84201, 10, -4 }, { -68678, 10, -4 }, { -80755, 10, -4 }, { -24702, 10, -4 }, { -16503, 10, -4 }, { -24004, 10, -4 }, { -12415, 10, -4 }, { -17363, 10, -4 }, { -4667, 10, -4 }, { 263, 10, -4 }, { 7041, 10, -4 }, { -375, 10, -4 }, { -359, 10, -2 }, { -41014, 10, -4 }, { -46773, 10, -4 }, { 18677, 10, -4 }, { 2351, 10, -3 }, { 63859, 10, -4 }, { 48628, 10, -4 }, { 64083, 10, -4 }, { 4877, 10, -3 }, { 42659, 10, -4 }, { 47381, 10, -4 }, { 74139, 10, -4 }, { 59024, 10, -4 }, { 74279, 10, -4 }, { 59266, 10, -4 }, { -78425, 10, -4 }, { -50599, 10, -4 }, { -93585, 10, -4 }, { -65831, 10, -4 } }, y { { -36053, 10, -4 }, { 5375, 10, -4 }, { -36907, 10, -4 }, { 13925, 10, -4 }, { 5825, 10, -4 }, { 14512, 10, -4 }, { 15468, 10, -4 }, { 13272, 10, -4 }, { -10843, 10, -4 }, { 19266, 10, -4 }, { 8698, 10, -4 }, { 30927, 10, -4 }, { 4002, 10, -4 }, { 26182, 10, -4 }, { 24139, 10, -4 }, { 13102, 10, -4 }, { 8002, 10, -4 }, { 1575, 10, -3 }, { 8334, 10, -4 }, { -2108, 10, -3 }, { -13267, 10, -4 }, { 5641, 10, -4 }, { 13389, 10, -4 }, { -34907, 10, -4 }, { -27425, 10, -4 }, { 9249, 10, -4 }, { -2035, 10, -4 }, { -2962, 10, -4 }, { -11224, 10, -4 }, { -13555, 10, -4 }, { -21818, 10, -4 }, { -22983, 10, -4 }, { 14687, 10, -4 }, { 1284, 10, -3 }, { -43, 10, -4 }, { 36013, 10, -4 }, { 38334, 10, -4 }, { -1518, 10, -4 }, { -3021, 10, -4 }, { 34818, 10, -4 }, { 22602, 10, -4 }, { 28773, 10, -4 }, { 31644, 10, -4 }, { 8952, 10, -4 }, { 5944, 10, -4 }, { 19552, 10, -4 }, { -19678, 10, -4 }, { -20303, 10, -4 }, { -6136, 10, -4 }, { -1236, 10, -3 }, { 1701, 10, -4 }, { 15514, 10, -4 }, { -3632, 10, -3 }, { -42608, 10, -4 }, { -28722, 10, -4 }, { -29632, 10, -4 }, { 4322, 10, -4 }, { -1087, 10, -3 }, { -14331, 10, -4 }, { -29135, 10, -4 } }, z { { 6593, 10, -4 }, { 4625, 10, -4 }, { -9573, 10, -4 }, { -5071, 10, -4 }, { 1863, 10, -3 }, { -16486, 10, -4 }, { 1235, 10, -4 }, { 4964, 10, -4 }, { -803, 10, -4 }, { -1387, 10, -4 }, { 8016, 10, -4 }, { -2757, 10, -4 }, { 3246, 10, -4 }, { -7448, 10, -4 }, { 3706, 10, -4 }, { 203, 10, -3 }, { 13807, 10, -4 }, { -8924, 10, -4 }, { 363, 10, -3 }, { 8707, 10, -4 }, { -14618, 10, -4 }, { 146, 10, -2 }, { -8131, 10, -4 }, { 3555, 10, -4 }, { -1879, 10, -3 }, { -5394, 10, -4 }, { -2414, 10, -4 }, { -9356, 10, -4 }, { 721, 10, -3 }, { -6551, 10, -4 }, { 10014, 10, -4 }, { 3135, 10, -4 }, { -11279, 10, -4 }, { 18142, 10, -4 }, { 8715, 10, -4 }, { 6916, 10, -4 }, { -9845, 10, -4 }, { -6188, 10, -4 }, { 10674, 10, -4 }, { -7277, 10, -4 }, { -17798, 10, -4 }, { 1359, 10, -3 }, { -3112, 10, -4 }, { 14115, 10, -4 }, { 22527, 10, -4 }, { -183, 10, -2 }, { 18652, 10, -4 }, { 9337, 10, -4 }, { -21645, 10, -4 }, { -14791, 10, -4 }, { 2386, 10, -3 }, { -16817, 10, -4 }, { 3341, 10, -4 }, { 10074, 10, -4 }, { -1935, 10, -3 }, { -28679, 10, -4 }, { -16887, 10, -4 }, { 12532, 10, -4 }, { -11982, 10, -4 }, { 17533, 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 "003151D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 766767, 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 { 50765, 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 { "10 15 12031797985316879661", "10066227 112 8214142954198275715", "10280341 67 10951506864640873211", "10625338 131 9583248223050666767", "10669705 251 18342744026635323735", "10693767 8 17968936375961101010", "10740516 88 18115881861923791835", "11408170 108 18202283633302538175", "11463208 1 18341057302546864727", "117089 54 18341619157145832174", "12120059 9 18265311976435885937", "125118 31 9583513226948758746", "12539747 164 18336835183087613545", "12539765 74 11169909463965450441", "12661589 4 18410292493670494642", "1361 4 18410857638109363922", "13668630 136 18334292076610122525", "13782708 43 18200872873013784972", "13974486 7 17972308518380206938", "14211702 104 18411705356851988110", "14251757 52 9799692588746588679", "14931854 50 17603577548454184843", "15183329 4 16732973246238510465", "15352257 5 18341895168966054302", "15399244 5 10231762154729691887", "15510800 12 18411142454924123759", "16067689 302 18343024389278840551", "16994733 274 9367336020754741245", "17134984 74 18411703163168542622", "18335252 98 18342457067201257272", "19841028 212 18335699403837644322", "2026 5 18340485682167256847", "20721686 56 18411700998478950479", "21033648 29 10663816386767068069", "21130935 74 18270963440923617392", "21362857 166 18260266331141795878", "21424621 283 10375866381390008701", "21585483 132 17897155832841508690", "21781055 127 12463566289134269284", "21792938 703 18260559930747593770", "23569943 247 17976259037239311210", "25025965 108 17988628706930701911", "3383291 50 18337389439668349963", "3711267 37 11169902871681157495", "397638 26 11600006553052569799", "44880568 143 17748819709720850269", "49967989 163 17603596244267619507", "504579 68 16515686641443945157", "504843 32 12396306963329312897", "54039377 194 18335702806363994999", "5718773 13 18410856538407708685", "58083652 198 15985090926141251201", "6328613 192 7925625614117571071", "9831232 110 18337671906570892142" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62584, 10, -2 }, { 3002, 10, -2 }, { 408, 10, -2 }, { 136, 10, -2 }, { 3099, 10, -2 }, { 31, 10, -1 }, { -11, 10, -2 }, { 2985, 10, -2 }, { -126, 10, -2 }, { -21, 10, -2 }, { -53, 10, -2 }, { -149, 10, -2 }, { 32, 10, -2 }, { 285, 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 { 1304921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3559, 10, -1 } } } } }, 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 { 1, 13, 173, 79, 41, 141, 34, 63, 135, 127, 167, 170, 148, 33, 50, 3, 103, 118, 94, 104, 183, 81, 2, 126, 53, 140, 154, 114, 51, 182, 5, 76, 89, 181, 46, 74, 156, 119, 166, 23, 162, 43, 37, 123, 45, 10, 180, 107, 84, 35, 39, 40, 83, 47, 111, 142, 95, 122, 105, 175, 157, 17, 129, 139, 72, 150, 179, 27, 56, 36, 110, 125, 146, 172, 4, 32, 109, 124, 176, 71, 91, 8, 178, 160, 90, 14, 75, 102, 78, 144, 73, 132, 54, 155, 6, 169, 11, 16, 163, 49, 168, 165, 22, 158, 93, 26, 52, 70, 80, 149, 12, 137, 101, 112, 147, 86, 100, 153, 116, 145, 59, 44, 68, 48, 19, 30, 121, 113, 171, 31, 151, 161, 131, 62, 152, 38, 7, 77, 133, 177, 18, 82, 92, 164, 29, 98, 99, 143, 55, 87, 15, 136, 88, 69, 9, 67, 134, 159, 96, 97, 65, 20, 117, 61, 106, 28, 21, 174, 138, 120, 42, 115, 66, 108, 130, 128, 60, 25, 64, 24, 85, 58, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "13 0.37", "14 0.37", "15 0.3", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.01", "2 1.45", "20 0.36", "21 0.36", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 0.54", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "31 -0.15", "32 0.18", "4 -0.65", "44 0.37", "45 0.15", "46 0.15", "5 -0.65", "51 0.15", "52 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.84", "8 -0.73", "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 { 94, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "6 16 17 18 19 22 23 rings", "6 27 28 29 30 31 32 rings", "6 3 9 20 21 24 25 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }