PC-Compounds ::= { { id { id cid 70578834 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 7, 10, 8, 14, 9, 57, 18, 7, 16, 19, 9, 12, 18, 20, 13, 17, 13, 11, 25, 24, 30, 31, 17, 32, 33, 15, 27, 26, 34, 35, 21, 36, 37, 21, 22, 38, 23, 39, 40, 23, 41, 42, 43, 44, 45, 28, 46, 47, 48, 49, 29, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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 } }, stereo { planar { left 10, ltop 1, lbottom 11, right 25, rtop 28, rbottom 46, parity any, type planar }, planar { left 14, ltop 2, lbottom 15, right 27, rtop 29, rbottom 50, parity any, type planar }, planar { left 16, ltop 5, lbottom 36, right 21, rtop 18, rbottom 40, parity any, 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 }, conformers { { x { { 45007, 10, -4 }, { -54078, 10, -4 }, { -13231, 10, -4 }, { 319, 10, -3 }, { 32248, 10, -4 }, { -14476, 10, -4 }, { 43317, 10, -4 }, { -41067, 10, -4 }, { -20333, 10, -4 }, { 45632, 10, -4 }, { 3341, 10, -3 }, { -21915, 10, -4 }, { -33628, 10, -4 }, { -5728, 10, -3 }, { -67865, 10, -4 }, { 21987, 10, -4 }, { -35211, 10, -4 }, { -611, 10, -4 }, { 30759, 10, -4 }, { 52899, 10, -4 }, { 9067, 10, -4 }, { 40342, 10, -4 }, { 51412, 10, -4 }, { 23346, 10, -4 }, { 56498, 10, -4 }, { -8187, 10, -3 }, { -51385, 10, -4 }, { 58134, 10, -4 }, { -54297, 10, -4 }, { 28428, 10, -4 }, { 36089, 10, -4 }, { -17536, 10, -4 }, { -382, 10, -2 }, { -67265, 10, -4 }, { -66096, 10, -4 }, { 25738, 10, -4 }, { -40894, 10, -4 }, { 22226, 10, -4 }, { 6165, 10, -3 }, { 527, 10, -3 }, { 39192, 10, -4 }, { 58886, 10, -4 }, { 27599, 10, -4 }, { 20026, 10, -4 }, { 1452, 10, -3 }, { 64944, 10, -4 }, { -83089, 10, -4 }, { -84058, 10, -4 }, { -89321, 10, -4 }, { -43903, 10, -4 }, { 48927, 10, -4 }, { 61871, 10, -4 }, { 65518, 10, -4 }, { -45638, 10, -4 }, { -56098, 10, -4 }, { -63053, 10, -4 }, { -4129, 10, -4 } }, y { { -4949, 10, -4 }, { -3871, 10, -4 }, { -22969, 10, -4 }, { -924, 10, -4 }, { 15399, 10, -4 }, { 684, 10, -4 }, { 7793, 10, -4 }, { -2376, 10, -4 }, { -11975, 10, -4 }, { -15015, 10, -4 }, { -16917, 10, -4 }, { 11814, 10, -4 }, { -13506, 10, -4 }, { 77, 10, -4 }, { 10709, 10, -4 }, { 9926, 10, -4 }, { 10285, 10, -4 }, { 2504, 10, -4 }, { 28405, 10, -4 }, { 13194, 10, -4 }, { 8336, 10, -4 }, { 33807, 10, -4 }, { 26201, 10, -4 }, { -26378, 10, -4 }, { -22839, 10, -4 }, { 4787, 10, -4 }, { -5577, 10, -4 }, { -34299, 10, -4 }, { -2324, 10, -4 }, { -7358, 10, -4 }, { -2061, 10, -3 }, { 21764, 10, -4 }, { -23369, 10, -4 }, { 173, 10, -2 }, { 17248, 10, -4 }, { 685, 10, -3 }, { 19076, 10, -4 }, { 34515, 10, -4 }, { 7472, 10, -4 }, { 11102, 10, -4 }, { 43939, 10, -4 }, { 30417, 10, -4 }, { -36362, 10, -4 }, { -22642, 10, -4 }, { -27381, 10, -4 }, { -2084, 10, -3 }, { -1563, 10, -4 }, { -1256, 10, -4 }, { 12789, 10, -4 }, { -13321, 10, -4 }, { -37417, 10, -4 }, { -42994, 10, -4 }, { -31751, 10, -4 }, { 263, 10, -3 }, { -11614, 10, -4 }, { 4018, 10, -4 }, { -20501, 10, -4 } }, z { { -4197, 10, -4 }, { -3368, 10, -4 }, { -18847, 10, -4 }, { -30415, 10, -4 }, { -3408, 10, -4 }, { -15057, 10, -4 }, { 356, 10, -4 }, { -7198, 10, -4 }, { -15047, 10, -4 }, { 5007, 10, -4 }, { 13586, 10, -4 }, { -11138, 10, -4 }, { -11118, 10, -4 }, { 9485, 10, -4 }, { 10707, 10, -4 }, { -12459, 10, -4 }, { -7208, 10, -4 }, { -19127, 10, -4 }, { 1405, 10, -4 }, { 8934, 10, -4 }, { -9232, 10, -4 }, { 9984, 10, -4 }, { 13748, 10, -4 }, { 7192, 10, -4 }, { 5991, 10, -4 }, { 11407, 10, -4 }, { 20141, 10, -4 }, { 15443, 10, -4 }, { 34432, 10, -4 }, { 15534, 10, -4 }, { 23548, 10, -4 }, { -11168, 10, -4 }, { -11108, 10, -4 }, { 1952, 10, -4 }, { 19311, 10, -4 }, { -22188, 10, -4 }, { -4294, 10, -4 }, { -1441, 10, -4 }, { 11894, 10, -4 }, { 551, 10, -4 }, { 13722, 10, -4 }, { 20406, 10, -4 }, { 5737, 10, -4 }, { -2553, 10, -4 }, { 13591, 10, -4 }, { -568, 10, -4 }, { 20243, 10, -4 }, { 2538, 10, -4 }, { 11952, 10, -4 }, { 18604, 10, -4 }, { 2041, 10, -3 }, { 9932, 10, -4 }, { 23107, 10, -4 }, { 38931, 10, -4 }, { 39946, 10, -4 }, { 35935, 10, -4 }, { -21154, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434F29200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 873669, 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 { 50747, 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 18059867207480658969", "10319926 262 17603310332769215029", "10674148 151 17775010142004764876", "117089 54 17756142289732167810", "12107183 9 18201716215474885062", "12128747 34 18042681711541556317", "12342043 65 17822569396413307998", "12422481 6 17749403610656018595", "12596602 18 18201159948807139611", "12633257 1 18131349717501612295", "12778500 126 18131068234351932096", "13533116 47 18335137592118906824", "13673619 4 17968657108423383590", "13726171 33 16772399632623339208", "14347329 18 15984555497768147088", "14347424 109 18342172254581251008", "14950920 106 18410022022193872171", "15238133 3 16845567630489394698", "15475509 35 18113898217844066402", "15475509 84 18130216052874998144", "1813 80 16443338759093145244", "19246450 95 17841144459605450328", "21421861 104 18272364270514323204", "2748736 6 16916797262470866657", "2838139 119 14117243802431727571", "312425 54 18335984254980253275", "3178227 256 18334292046941120562", "3459 39 16702024115450917433", "3633792 109 18191838263668171687", "3663271 9 18272649108096953095", "3680242 22 18202286913386024865", "3918712 181 15985105206611929665", "394071 54 18343585126917234086", "5104073 3 18271245023163831415", "5470011 282 9295285028883712145", "6700243 42 15069459320291119006", "6712543 237 17968954101554967179", "86090 222 17313388907042939914", "8863177 126 17894914018594229274", "999808 66 17822577101226499450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57333, 10, -2 }, { 1885, 10, -2 }, { 324, 10, -2 }, { 246, 10, -2 }, { 205, 10, -1 }, { 47, 10, -2 }, { 3, 10, -1 }, { 135, 10, -2 }, { 1388, 10, -2 }, { -83, 10, -1 }, { 137, 10, -2 }, { 303, 10, -2 }, { 37, 10, -2 }, { -26, 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 { 1199424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3249, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 69, 13, 29, 80, 57, 61, 72, 63, 24, 22, 36, 19, 54, 28, 71, 25, 8, 77, 40, 47, 76, 62, 32, 59, 58, 27, 41, 66, 39, 2, 51, 11, 64, 16, 70, 43, 21, 46, 67, 7, 50, 35, 37, 75, 73, 56, 44, 74, 49, 65, 78, 60, 68, 52, 10, 17, 31, 34, 55, 45, 79, 23, 12, 9, 18, 5, 38, 26, 53, 48, 42, 14, 15, 30, 33, 3, 20, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.16", "10 -0.06", "11 0.14", "12 -0.15", "13 -0.15", "14 -0.06", "15 0.14", "16 -0.18", "17 -0.15", "18 0.47", "19 -0.15", "2 -0.16", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "25 -0.29", "27 -0.29", "28 0.14", "29 0.14", "3 -0.53", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "5 0.03", "50 0.15", "57 0.45", "6 0.09", "7 0.08", "8 0.08", "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 { 9, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 26 hydrophobe", "1 28 hydrophobe", "1 29 hydrophobe", "1 3 donor", "1 4 acceptor", "6 5 7 19 20 22 23 rings", "6 6 8 9 12 13 17 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 5 } } }