PC-Compounds ::= { { id { id cid 54644177 }, 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 }, element { o, o, o, o, n, n, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 11, 13, 16, 48, 18, 23, 33, 10, 18, 45, 8, 17, 19, 18, 21, 50, 9, 20, 12, 13, 34, 14, 15, 35, 14, 36, 37, 16, 38, 39, 40, 17, 41, 42, 43, 44, 46, 47, 20, 49, 22, 23, 24, 25, 26, 27, 28, 51, 30, 52, 31, 53, 29, 54, 29, 55, 56, 32, 57, 32, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, single, single, single, 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, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 12, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 16, below 38, parity clockwise, 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 }, conformers { { x { { -8061, 10, -4 }, { -12332, 10, -4 }, { 37096, 10, -4 }, { 59368, 10, -4 }, { 23675, 10, -4 }, { -42462, 10, -4 }, { 43935, 10, -4 }, { -50064, 10, -4 }, { -55114, 10, -4 }, { 12858, 10, -4 }, { -14999, 10, -4 }, { 6234, 10, -4 }, { 2569, 10, -4 }, { -5377, 10, -4 }, { -25817, 10, -4 }, { -2992, 10, -4 }, { -3523, 10, -3 }, { 35242, 10, -4 }, { -42433, 10, -4 }, { -50537, 10, -4 }, { 5659, 10, -3 }, { -53769, 10, -4 }, { 64067, 10, -4 }, { 61588, 10, -4 }, { -48527, 10, -4 }, { -62168, 10, -4 }, { 76542, 10, -4 }, { 74063, 10, -4 }, { 81541, 10, -4 }, { -51683, 10, -4 }, { -65323, 10, -4 }, { -60082, 10, -4 }, { 51603, 10, -4 }, { 17176, 10, -4 }, { -19688, 10, -4 }, { 13548, 10, -4 }, { 261, 10, -3 }, { 7408, 10, -4 }, { -1064, 10, -3 }, { -1275, 10, -4 }, { -31434, 10, -4 }, { -21216, 10, -4 }, { -8098, 10, -4 }, { 4981, 10, -4 }, { 22565, 10, -4 }, { -30081, 10, -4 }, { -43157, 10, -4 }, { -1576, 10, -3 }, { -36967, 10, -4 }, { 40902, 10, -4 }, { 56451, 10, -4 }, { -41944, 10, -4 }, { -66394, 10, -4 }, { 82427, 10, -4 }, { 77968, 10, -4 }, { 91254, 10, -4 }, { -47603, 10, -4 }, { -71862, 10, -4 }, { -62539, 10, -4 }, { 48255, 10, -4 }, { 57665, 10, -4 }, { 42798, 10, -4 } }, y { { -22058, 10, -4 }, { 5061, 10, -4 }, { -15725, 10, -4 }, { 20795, 10, -4 }, { -9626, 10, -4 }, { -17908, 10, -4 }, { 874, 10, -4 }, { -19207, 10, -4 }, { -723, 10, -3 }, { -18718, 10, -4 }, { -26392, 10, -4 }, { -2372, 10, -3 }, { -12732, 10, -4 }, { -33013, 10, -4 }, { -3617, 10, -3 }, { 92, 10, -3 }, { -29794, 10, -4 }, { -8776, 10, -4 }, { -5098, 10, -4 }, { 1524, 10, -4 }, { 4723, 10, -4 }, { 15422, 10, -4 }, { 14604, 10, -4 }, { -1485, 10, -4 }, { 23463, 10, -4 }, { 20961, 10, -4 }, { 18279, 10, -4 }, { 2189, 10, -4 }, { 12072, 10, -4 }, { 37042, 10, -4 }, { 3454, 10, -3 }, { 42581, 10, -4 }, { 32602, 10, -4 }, { -2754, 10, -3 }, { -17779, 10, -4 }, { -29015, 10, -4 }, { -15276, 10, -4 }, { -11394, 10, -4 }, { -3589, 10, -3 }, { -4218, 10, -3 }, { -39758, 10, -4 }, { -44922, 10, -4 }, { 633, 10, -4 }, { 8399, 10, -4 }, { -3058, 10, -4 }, { -26233, 10, -4 }, { -36743, 10, -4 }, { 13727, 10, -4 }, { -2225, 10, -4 }, { 5735, 10, -4 }, { -9205, 10, -4 }, { 19618, 10, -4 }, { 1493, 10, -3 }, { 25965, 10, -4 }, { -2637, 10, -4 }, { 14931, 10, -4 }, { 43309, 10, -4 }, { 38856, 10, -4 }, { 53154, 10, -4 }, { 36119, 10, -4 }, { 40444, 10, -4 }, { 3053, 10, -3 } }, z { { 7566, 10, -4 }, { 10849, 10, -4 }, { 10417, 10, -4 }, { -17303, 10, -4 }, { -7395, 10, -4 }, { 4658, 10, -4 }, { -4709, 10, -4 }, { -6336, 10, -4 }, { -9078, 10, -4 }, { -4549, 10, -4 }, { -4174, 10, -4 }, { -17389, 10, -4 }, { 5185, 10, -4 }, { -14037, 10, -4 }, { 248, 10, -4 }, { 1069, 10, -4 }, { 10455, 10, -4 }, { 455, 10, -4 }, { 9252, 10, -4 }, { 376, 10, -4 }, { 297, 10, -4 }, { 837, 10, -4 }, { -6105, 10, -4 }, { 11745, 10, -4 }, { 10958, 10, -4 }, { -8825, 10, -4 }, { -106, 10, -3 }, { 16791, 10, -4 }, { 10388, 10, -4 }, { 11418, 10, -4 }, { -8366, 10, -4 }, { 1756, 10, -4 }, { -15394, 10, -4 }, { 382, 10, -4 }, { -9043, 10, -4 }, { -23615, 10, -4 }, { -23384, 10, -4 }, { 14946, 10, -4 }, { -23208, 10, -4 }, { -9608, 10, -4 }, { -8458, 10, -4 }, { 5001, 10, -4 }, { -8591, 10, -4 }, { 535, 10, -4 }, { -1506, 10, -3 }, { 19433, 10, -4 }, { 13431, 10, -4 }, { 8073, 10, -4 }, { 18118, 10, -4 }, { -13108, 10, -4 }, { 17285, 10, -4 }, { 18693, 10, -4 }, { -16823, 10, -4 }, { -5998, 10, -4 }, { 25704, 10, -4 }, { 14315, 10, -4 }, { 19295, 10, -4 }, { -15887, 10, -4 }, { 2113, 10, -4 }, { -25192, 10, -4 }, { -1075, 10, -3 }, { -9231, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341CDD100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894305, 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 { 55879, 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 { "10533779 1 18268418058658168681", "10675989 125 17691131431635524553", "10883706 163 18187080629294048877", "11135609 201 18339648833400491435", "11475781 23 18272093764678261084", "11720765 8 17263573106570853359", "12895837 130 18343578517795820421", "12975358 362 18194704578729055881", "13383668 262 10519408668938142126", "13782708 43 8286196137173233654", "14251764 30 9151164342547759229", "14294032 229 18409726262446643636", "15604295 49 18055629762919817728", "15803439 3 16415189053714048247", "16126227 98 18341619162485161665", "16728433 281 18270422520048036892", "19053607 189 18198892631118209193", "19304671 126 17487067656803846837", "21792964 463 17678474175883946972", "21859007 373 18059567040547761856", "22033318 11 18113334190117799392", "22122407 14 18115598183095445408", "23522609 53 17459205117575551694", "23569914 2 16842152586134003912", "249057 25 17531255022920873695", "2748736 6 18410571756127156925", "2838139 119 18343015640208197630", "3525247 154 17988637450508404665", "3918712 181 18265889156323652525", "393628 179 18200859743130287673", "393628 194 18337671919699316237", "4144715 1 18261969529997639874", "44555599 121 18114183077302706580", "44802255 64 17703508891057940134", "48014 12 18342179985886367785", "5776283 40 18272926108203597513", "636775 72 18340483465077597096", "636775 8 7925635549020466296", "9555976 147 17968670439569632522", "99344 41 18409445856673813024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63074, 10, -2 }, { 236, 10, -1 }, { 517, 10, -2 }, { 142, 10, -2 }, { 2648, 10, -2 }, { 142, 10, -2 }, { -15, 10, -2 }, { 2561, 10, -2 }, { 242, 10, -2 }, { -889, 10, -2 }, { -91, 10, -2 }, { 114, 10, -2 }, { 16, 10, -2 }, { -122, 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 { 1341782, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3489, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 58, 105, 129, 127, 132, 102, 90, 115, 36, 122, 133, 53, 136, 38, 19, 74, 82, 116, 130, 12, 30, 141, 89, 99, 35, 139, 131, 125, 37, 11, 97, 45, 62, 64, 140, 31, 124, 96, 92, 106, 41, 42, 49, 23, 85, 51, 73, 40, 46, 48, 44, 103, 75, 25, 29, 71, 57, 134, 34, 15, 63, 81, 120, 47, 72, 101, 109, 66, 56, 126, 7, 78, 91, 70, 33, 10, 128, 98, 24, 20, 50, 5, 39, 135, 79, 112, 100, 108, 119, 87, 110, 76, 104, 83, 54, 107, 80, 118, 69, 121, 137, 68, 61, 21, 14, 77, 13, 67, 138, 123, 28, 8, 84, 22, 59, 88, 114, 9, 17, 4, 60, 52, 3, 111, 26, 43, 18, 32, 95, 113, 16, 55, 94, 86, 93, 2, 65, 117, 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 { "43", "1 -0.56", "10 0.3", "11 0.28", "13 0.28", "16 0.28", "17 0.26", "18 0.69", "19 -0.3", "2 -0.68", "20 0.17", "21 0.12", "22 0.05", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.36", "45 0.37", "48 0.4", "49 0.15", "5 -0.73", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.31", "7 -0.55", "8 -0.42", "9 -0.23" } }, { 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 { 112, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 8 9 19 20 rings", "6 1 10 11 12 13 14 rings", "6 21 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }