PC-Compounds ::= { { id { id cid 44143841 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 33, 3, 4, 8, 9, 12, 25, 25, 31, 55, 10, 13, 11, 18, 12, 16, 12, 15, 14, 38, 17, 19, 23, 25, 19, 39, 22, 26, 24, 40, 41, 21, 29, 30, 42, 22, 27, 43, 24, 44, 45, 28, 46, 28, 47, 54, 48, 49, 50, 51, 52, 53, 32, 56, 57, 33, 34, 35, 36, 58, 37, 59, 37, 60, 61 }, order { single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 61 }, conformers { { x { { 47626, 10, -4 }, { -916, 10, -3 }, { -12033, 10, -4 }, { -15985, 10, -4 }, { 20683, 10, -4 }, { 43673, 10, -4 }, { 47194, 10, -4 }, { -12046, 10, -4 }, { 7891, 10, -4 }, { -1634, 10, -4 }, { 16684, 10, -4 }, { 12452, 10, -4 }, { -2521, 10, -3 }, { -2805, 10, -3 }, { 30265, 10, -4 }, { -4644, 10, -4 }, { -41632, 10, -4 }, { 12306, 10, -4 }, { -17772, 10, -4 }, { -76871, 10, -4 }, { -65426, 10, -4 }, { -5233, 10, -3 }, { 34782, 10, -4 }, { 25803, 10, -4 }, { 40733, 10, -4 }, { -44032, 10, -4 }, { -67827, 10, -4 }, { -57129, 10, -4 }, { -76874, 10, -4 }, { -77425, 10, -4 }, { 57902, 10, -4 }, { 52734, 10, -4 }, { 47909, 10, -4 }, { 5284, 10, -3 }, { 4319, 10, -3 }, { 48117, 10, -4 }, { 43294, 10, -4 }, { -32909, 10, -4 }, { 308, 10, -3 }, { 5363, 10, -4 }, { -19515, 10, -4 }, { -86256, 10, -4 }, { -50708, 10, -4 }, { 45296, 10, -4 }, { 29316, 10, -4 }, { -36038, 10, -4 }, { -77966, 10, -4 }, { -68234, 10, -4 }, { -85911, 10, -4 }, { -76662, 10, -4 }, { -68779, 10, -4 }, { -77646, 10, -4 }, { -86447, 10, -4 }, { -59004, 10, -4 }, { 44224, 10, -4 }, { 64596, 10, -4 }, { 63862, 10, -4 }, { 56545, 10, -4 }, { 39395, 10, -4 }, { 48191, 10, -4 }, { 39616, 10, -4 } }, y { { -18246, 10, -4 }, { 26426, 10, -4 }, { 28648, 10, -4 }, { 33681, 10, -4 }, { -3304, 10, -4 }, { 11168, 10, -4 }, { 6482, 10, -4 }, { 9469, 10, -4 }, { 29542, 10, -4 }, { 9, 10, -2 }, { 19345, 10, -4 }, { 5307, 10, -4 }, { 4897, 10, -4 }, { -8532, 10, -4 }, { 22537, 10, -4 }, { -12616, 10, -4 }, { -13376, 10, -4 }, { 42667, 10, -4 }, { -17288, 10, -4 }, { -472, 10, -4 }, { -9553, 10, -4 }, { -4881, 10, -4 }, { 35627, 10, -4 }, { 45686, 10, -4 }, { 13011, 10, -4 }, { -26543, 10, -4 }, { -22721, 10, -4 }, { -31215, 10, -4 }, { 4347, 10, -4 }, { 11646, 10, -4 }, { -3029, 10, -4 }, { -16992, 10, -4 }, { -24558, 10, -4 }, { -22371, 10, -4 }, { -375, 10, -2 }, { -35312, 10, -4 }, { -42879, 10, -4 }, { 11967, 10, -4 }, { -19766, 10, -4 }, { 50576, 10, -4 }, { -27788, 10, -4 }, { -5994, 10, -4 }, { 5316, 10, -4 }, { 3814, 10, -3 }, { 55854, 10, -4 }, { -33428, 10, -4 }, { -2652, 10, -3 }, { 10696, 10, -4 }, { 10164, 10, -4 }, { -4163, 10, -4 }, { 1825, 10, -3 }, { 8385, 10, -4 }, { 17572, 10, -4 }, { -41446, 10, -4 }, { 8406, 10, -4 }, { -2457, 10, -4 }, { 133, 10, -4 }, { -16615, 10, -4 }, { -43525, 10, -4 }, { -39498, 10, -4 }, { -52954, 10, -4 } }, z { { 26993, 10, -4 }, { 4294, 10, -4 }, { 18329, 10, -4 }, { -6241, 10, -4 }, { -6387, 10, -4 }, { -1832, 10, -3 }, { 4115, 10, -4 }, { 1287, 10, -4 }, { 2191, 10, -4 }, { -2091, 10, -4 }, { -1265, 10, -4 }, { -3403, 10, -4 }, { 2411, 10, -4 }, { 112, 10, -4 }, { -2803, 10, -4 }, { -4374, 10, -4 }, { 1248, 10, -4 }, { 4118, 10, -4 }, { -3279, 10, -4 }, { -3482, 10, -4 }, { -474, 10, -4 }, { -1577, 10, -4 }, { -903, 10, -4 }, { 2558, 10, -4 }, { -6409, 10, -4 }, { 5179, 10, -4 }, { 3455, 10, -4 }, { 6284, 10, -4 }, { -18113, 10, -4 }, { 6012, 10, -4 }, { 2182, 10, -4 }, { 249, 10, -4 }, { 10929, 10, -4 }, { -12622, 10, -4 }, { 874, 10, -3 }, { -14811, 10, -4 }, { -4132, 10, -4 }, { 5394, 10, -4 }, { -7107, 10, -4 }, { 682, 10, -3 }, { -5468, 10, -4 }, { -2026, 10, -4 }, { -4959, 10, -4 }, { -2093, 10, -4 }, { 4033, 10, -4 }, { 7778, 10, -4 }, { 4382, 10, -4 }, { -2035, 10, -3 }, { -2023, 10, -3 }, { -25012, 10, -4 }, { 4741, 10, -4 }, { 1647, 10, -3 }, { 4147, 10, -4 }, { 9413, 10, -4 }, { 13642, 10, -4 }, { 10834, 10, -4 }, { -6466, 10, -4 }, { -21062, 10, -4 }, { 16954, 10, -4 }, { -24833, 10, -4 }, { -5839, 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 "02A194E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1045335, 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 { 55867, 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 { "10411042 1 18340492145290716406", "10554248 39 18337098060512158271", "11374522 72 13758064229756858627", "117089 54 18127140667370835422", "12047536 79 16773789273360061216", "12107183 9 18270696268436072025", "12422481 6 17489307438697645055", "12655387 17 18120096079016692277", "12857493 111 18340765928081577541", "13533116 47 18336267924505916910", "13782708 43 18113897182836342271", "13785724 45 18270128915719217630", "15001296 14 18260546740259774355", "15131766 46 15552158277985008546", "15183329 4 18341900723070982933", "15400415 2 17691688213473414649", "15927050 60 17908144631074468142", "16067689 134 18048037372746115729", "17492 89 18339081463609542022", "19301679 30 18339355259094667106", "19304671 126 13046238138961956254", "21279426 13 18335137626990179351", "21458453 9 11239995694211111367", "21703447 108 18411416245993585856", "21792965 20 17988627580556850696", "22223350 30 18129375991357417320", "22889206 1 17699835517356992352", "23559900 14 18410852175296260875", "25269216 80 14852471963427854931", "255183 451 18200323113311203302", "3004659 81 18260552220938815134", "394071 54 18271810155113847434", "4073 2 17899137393106382251", "4144715 1 18188778387369794843", "5309563 4 18411706444338966406", "57527452 28 16009290052182405840", "6697151 62 18272074012076486261", "70251023 43 18409172129501717128", "9831232 110 18334857225223146983" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7387, 10, -1 }, { 1923, 10, -2 }, { 591, 10, -2 }, { 132, 10, -2 }, { 3058, 10, -2 }, { 218, 10, -2 }, { -3, 10, -1 }, { -1409, 10, -2 }, { 13, 10, -1 }, { -759, 10, -2 }, { -59, 10, -2 }, { -125, 10, -2 }, { -53, 10, -2 }, { 27, 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 { 1620957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4006, 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, 49, 58, 33, 47, 27, 42, 45, 30, 19, 48, 28, 34, 25, 61, 41, 55, 39, 59, 16, 29, 63, 43, 3, 26, 46, 31, 12, 15, 51, 56, 24, 53, 21, 32, 60, 11, 44, 20, 18, 38, 4, 62, 36, 22, 6, 13, 52, 10, 50, 17, 14, 40, 57, 37, 8, 35, 7, 23, 2, 5, 64, 9, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.18", "10 0.09", "11 0.09", "12 0.4", "13 -0.15", "15 0.09", "16 -0.15", "18 -0.15", "19 -0.15", "2 1.32", "20 0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.65", "31 0.44", "32 -0.14", "33 0.18", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "54 0.15", "55 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.73", "8 -0.01", "9 -0.01" } }, { 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 { 6, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 20 29 30 hydrophobe", "6 17 21 22 26 27 28 rings", "6 2 8 9 10 11 12 rings", "6 32 33 34 35 36 37 rings", "6 8 10 13 14 16 19 rings", "6 9 11 15 18 23 24 rings" } } }, count { heavy-atom 37, 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 } } }