PC-Compounds ::= { { id { id cid 44715324 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 13, 27, 14, 54, 15, 26, 73, 27, 31, 11, 15, 44, 9, 10, 13, 15, 11, 12, 38, 14, 19, 39, 17, 40, 16, 18, 41, 20, 42, 16, 43, 21, 22, 45, 46, 47, 48, 49, 23, 50, 24, 51, 52, 53, 29, 30, 25, 55, 26, 56, 28, 57, 58, 31, 32, 33, 31, 34, 59, 35, 60, 36, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 37, 71, 37, 72, 74 }, order { single, single, single, single, double, single, single, double, double, 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, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 14, bottom 19, below 39, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 17, bottom 9, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 16, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 8, bottom 20, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 10, bottom 16, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 31, bottom 24, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 25, top 31, bottom 34, below 59, parity clockwise, type tetrahedral }, planar { left 19, ltop 10, lbottom 50, right 23, rtop 55, rbottom 25, parity opposite, type planar }, planar { left 20, ltop 13, lbottom 51, right 24, rtop 56, rbottom 26, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 9421, 10, -4 }, { 9203, 10, -4 }, { 4302, 10, -4 }, { 50647, 10, -4 }, { 16047, 10, -4 }, { 42462, 10, -4 }, { -17546, 10, -4 }, { -699, 10, -4 }, { -14773, 10, -4 }, { 209, 10, -3 }, { -25054, 10, -4 }, { -17311, 10, -4 }, { 1033, 10, -3 }, { -379, 10, -4 }, { -3847, 10, -4 }, { -1428, 10, -3 }, { -37292, 10, -4 }, { -30935, 10, -4 }, { 15534, 10, -4 }, { 24704, 10, -4 }, { -22863, 10, -4 }, { -48116, 10, -4 }, { 18137, 10, -4 }, { 31137, 10, -4 }, { 31634, 10, -4 }, { 45121, 10, -4 }, { 12582, 10, -4 }, { 43722, 10, -4 }, { -57795, 10, -4 }, { -48471, 10, -4 }, { 43744, 10, -4 }, { 55092, 10, -4 }, { 11187, 10, -4 }, { 5679, 10, -3 }, { -67832, 10, -4 }, { -58505, 10, -4 }, { -68186, 10, -4 }, { -15051, 10, -4 }, { -5345, 10, -4 }, { -27929, 10, -4 }, { -10075, 10, -4 }, { 7916, 10, -4 }, { 826, 10, -4 }, { -21752, 10, -4 }, { -34562, 10, -4 }, { -41562, 10, -4 }, { -39261, 10, -4 }, { -31586, 10, -4 }, { -32319, 10, -4 }, { 2358, 10, -3 }, { 29894, 10, -4 }, { -32945, 10, -4 }, { -19978, 10, -4 }, { 7037, 10, -4 }, { 10059, 10, -4 }, { 25672, 10, -4 }, { 31195, 10, -4 }, { 33055, 10, -4 }, { 43523, 10, -4 }, { -57617, 10, -4 }, { -4107, 10, -3 }, { 5209, 10, -3 }, { 56583, 10, -4 }, { 64919, 10, -4 }, { 83, 10, -3 }, { 13855, 10, -4 }, { 17945, 10, -4 }, { 57475, 10, -4 }, { 65459, 10, -4 }, { 57561, 10, -4 }, { -75366, 10, -4 }, { -58796, 10, -4 }, { 4441, 10, -3 }, { -76002, 10, -4 } }, y { { 2592, 10, -3 }, { 22364, 10, -4 }, { -17002, 10, -4 }, { -10761, 10, -4 }, { 30077, 10, -4 }, { -30374, 10, -4 }, { -10999, 10, -4 }, { 4132, 10, -4 }, { 11482, 10, -4 }, { 356, 10, -4 }, { -39, 10, -4 }, { 22516, 10, -4 }, { 11856, 10, -4 }, { 11882, 10, -4 }, { -9099, 10, -4 }, { 17517, 10, -4 }, { 2507, 10, -4 }, { 29354, 10, -4 }, { -6068, 10, -4 }, { 7898, 10, -4 }, { 17671, 10, -4 }, { -7644, 10, -4 }, { -19215, 10, -4 }, { -1492, 10, -4 }, { -25521, 10, -4 }, { -6569, 10, -4 }, { 33872, 10, -4 }, { -18215, 10, -4 }, { -5259, 10, -4 }, { -19436, 10, -4 }, { -19333, 10, -4 }, { 358, 10, -3 }, { 48279, 10, -4 }, { -2427, 10, -3 }, { -14666, 10, -4 }, { -28844, 10, -4 }, { -26459, 10, -4 }, { 16318, 10, -4 }, { -7319, 10, -4 }, { -296, 10, -3 }, { 30549, 10, -4 }, { 9975, 10, -4 }, { 7927, 10, -4 }, { -19596, 10, -4 }, { 2362, 10, -4 }, { 12424, 10, -4 }, { 22786, 10, -4 }, { 38219, 10, -4 }, { 32791, 10, -4 }, { 624, 10, -4 }, { 12893, 10, -4 }, { 21544, 10, -4 }, { 13854, 10, -4 }, { 2919, 10, -3 }, { -26041, 10, -4 }, { -6394, 10, -4 }, { -35758, 10, -4 }, { -26526, 10, -4 }, { -7715, 10, -4 }, { 3877, 10, -4 }, { -21399, 10, -4 }, { 794, 10, -3 }, { 11809, 10, -4 }, { -1071, 10, -4 }, { 50367, 10, -4 }, { 5461, 10, -3 }, { 5055, 10, -3 }, { -34939, 10, -4 }, { -19328, 10, -4 }, { -23172, 10, -4 }, { -12812, 10, -4 }, { -38016, 10, -4 }, { -1689, 10, -3 }, { -33783, 10, -4 } }, z { { 6187, 10, -4 }, { -23477, 10, -4 }, { 12138, 10, -4 }, { 23533, 10, -4 }, { 27924, 10, -4 }, { 7852, 10, -4 }, { 7554, 10, -4 }, { 337, 10, -4 }, { 1737, 10, -4 }, { -14786, 10, -4 }, { 1983, 10, -4 }, { -895, 10, -3 }, { 852, 10, -3 }, { -2476, 10, -3 }, { 7595, 10, -4 }, { -22969, 10, -4 }, { 10721, 10, -4 }, { -729, 10, -3 }, { -17625, 10, -4 }, { 6379, 10, -4 }, { -33304, 10, -4 }, { 8226, 10, -4 }, { -1686, 10, -3 }, { 13485, 10, -4 }, { -19124, 10, -4 }, { 10983, 10, -4 }, { 1682, 10, -3 }, { -12865, 10, -4 }, { -153, 10, -3 }, { 15667, 10, -4 }, { 245, 10, -3 }, { 5435, 10, -4 }, { 12933, 10, -4 }, { -18023, 10, -4 }, { -3845, 10, -4 }, { 13353, 10, -4 }, { 3596, 10, -4 }, { 11626, 10, -4 }, { -17506, 10, -4 }, { -8184, 10, -4 }, { -7091, 10, -4 }, { 19092, 10, -4 }, { -34937, 10, -4 }, { 10922, 10, -4 }, { 21365, 10, -4 }, { 9086, 10, -4 }, { -9964, 10, -4 }, { -1371, 10, -3 }, { 3016, 10, -4 }, { -20547, 10, -4 }, { -1756, 10, -4 }, { -32462, 10, -4 }, { -43048, 10, -4 }, { -30057, 10, -4 }, { -14336, 10, -4 }, { 21521, 10, -4 }, { -15179, 10, -4 }, { -29961, 10, -4 }, { -15839, 10, -4 }, { -7411, 10, -4 }, { 23376, 10, -4 }, { -4129, 10, -4 }, { 12532, 10, -4 }, { 4011, 10, -4 }, { 10137, 10, -4 }, { 21443, 10, -4 }, { 4649, 10, -4 }, { -15625, 10, -4 }, { -13514, 10, -4 }, { -28891, 10, -4 }, { -11444, 10, -4 }, { 19162, 10, -4 }, { 27792, 10, -4 }, { 1797, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02AA4D3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1090881, 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 { 56001, 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 { "11445158 3 18270671103642793044", "11607047 403 17902794394423996885", "11763715 3 17768850543708679422", "12293681 4 17983574104935953401", "12422481 6 16199876033605290945", "12623949 98 18267311000529396307", "12788726 201 17023195881271547942", "13636023 51 18120931969430186721", "13782708 43 18408884023185301843", "14068700 675 17749104500458674629", "14955137 171 17918274229552648248", "15183329 4 15140963959022771807", "1813 80 17967536787098829031", "23419403 2 18337656585932437101", "23559900 14 17749668618938729667", "244849 19 18270946986793448261", "3380486 145 17130403736800114024", "4340502 62 16558756753924735303", "513532 50 17678466487364043525" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72125, 10, -2 }, { 1322, 10, -2 }, { 436, 10, -2 }, { 265, 10, -2 }, { 1179, 10, -2 }, { 334, 10, -2 }, { 134, 10, -2 }, { -1524, 10, -2 }, { -333, 10, -2 }, { -8, 10, -1 }, { -95, 10, -2 }, { -113, 10, -2 }, { 112, 10, -2 }, { 353, 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 { 1529522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3958, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 22, 11, 4, 19, 2, 23, 5, 16, 20, 24, 8, 12, 15, 13, 21, 18, 9, 17, 7, 3, 14, 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 { "47", "1 -0.43", "10 0.14", "11 0.3", "12 0.14", "13 0.42", "14 0.42", "15 0.57", "16 -0.28", "17 0.14", "19 -0.29", "2 -0.68", "20 -0.29", "21 -0.3", "22 -0.14", "23 -0.29", "24 -0.29", "25 0.14", "26 0.48", "27 0.66", "28 0.06", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.45", "33 0.06", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.68", "44 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.73", "71 0.15", "72 0.15", "73 0.4", "74 0.15", "8 0.06" } }, { 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 { 56, 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 7 8 9 11 15 rings", "6 22 29 30 35 36 37 rings", "6 8 9 10 12 14 16 rings" } } }, count { heavy-atom 37, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }