PC-Compounds ::= { { id { id cid 34087497 }, 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 }, element { o, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 14, 19, 28, 17, 8, 9, 12, 10, 11, 39, 13, 14, 42, 15, 17, 43, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 13, 37, 38, 40, 41, 15, 16, 19, 44, 18, 20, 22, 25, 21, 45, 23, 26, 24, 46, 24, 47, 48, 27, 49, 50, 51, 52, 28, 53, 54 }, order { double, 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, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 7, lbottom 14, right 16, rtop 19, rbottom 44, parity same, 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 }, conformers { { x { { -9932, 10, -4 }, { 38395, 10, -4 }, { -3107, 10, -4 }, { -48248, 10, -4 }, { -74155, 10, -4 }, { -13438, 10, -4 }, { 15464, 10, -4 }, { -52848, 10, -4 }, { -54167, 10, -4 }, { -68135, 10, -4 }, { -69448, 10, -4 }, { -33656, 10, -4 }, { -27802, 10, -4 }, { -5542, 10, -4 }, { 9193, 10, -4 }, { 15448, 10, -4 }, { 8888, 10, -4 }, { 17425, 10, -4 }, { 29799, 10, -4 }, { 3098, 10, -3 }, { 38992, 10, -4 }, { 1188, 10, -3 }, { 33446, 10, -4 }, { 1989, 10, -3 }, { 36472, 10, -4 }, { 53482, 10, -4 }, { 50038, 10, -4 }, { 50689, 10, -4 }, { -49192, 10, -4 }, { -49114, 10, -4 }, { -51273, 10, -4 }, { -50531, 10, -4 }, { -71873, 10, -4 }, { -71296, 10, -4 }, { -73569, 10, -4 }, { -73265, 10, -4 }, { -30406, 10, -4 }, { -2956, 10, -3 }, { -84308, 10, -4 }, { -30763, 10, -4 }, { -31156, 10, -4 }, { -8964, 10, -4 }, { 25356, 10, -4 }, { 9637, 10, -4 }, { 35527, 10, -4 }, { 135, 10, -3 }, { 39572, 10, -4 }, { 15574, 10, -4 }, { 32175, 10, -4 }, { 54849, 10, -4 }, { 57733, 10, -4 }, { 59215, 10, -4 }, { 58308, 10, -4 }, { 58712, 10, -4 } }, y { { 15432, 10, -4 }, { 1849, 10, -3 }, { -10547, 10, -4 }, { 2413, 10, -4 }, { -6655, 10, -4 }, { 15514, 10, -4 }, { 3047, 10, -4 }, { 525, 10, -3 }, { -1008, 10, -3 }, { 5758, 10, -4 }, { -9482, 10, -4 }, { 1825, 10, -4 }, { 15869, 10, -4 }, { 15322, 10, -4 }, { 15126, 10, -4 }, { 26984, 10, -4 }, { -9107, 10, -4 }, { -21181, 10, -4 }, { 28938, 10, -4 }, { -20581, 10, -4 }, { -31914, 10, -4 }, { -33116, 10, -4 }, { -4385, 10, -3 }, { -44451, 10, -4 }, { 40886, 10, -4 }, { -31281, 10, -4 }, { 37566, 10, -4 }, { 23826, 10, -4 }, { -2364, 10, -4 }, { 14936, 10, -4 }, { -11699, 10, -4 }, { -18679, 10, -4 }, { 14288, 10, -4 }, { 7326, 10, -4 }, { -19108, 10, -4 }, { -1884, 10, -4 }, { -3164, 10, -4 }, { -4125, 10, -4 }, { -574, 10, -3 }, { 21671, 10, -4 }, { 21326, 10, -4 }, { 15354, 10, -4 }, { 3273, 10, -4 }, { 3612, 10, -3 }, { -11548, 10, -4 }, { -33769, 10, -4 }, { -52758, 10, -4 }, { -53744, 10, -4 }, { 50792, 10, -4 }, { -32866, 10, -4 }, { -21554, 10, -4 }, { -38893, 10, -4 }, { 44338, 10, -4 }, { 16704, 10, -4 } }, z { { -16662, 10, -4 }, { 2424, 10, -4 }, { -4478, 10, -4 }, { 5076, 10, -4 }, { -4232, 10, -4 }, { 624, 10, -3 }, { -113, 10, -3 }, { -858, 10, -3 }, { 1003, 10, -3 }, { -9152, 10, -4 }, { 9346, 10, -4 }, { 5626, 10, -4 }, { 5798, 10, -4 }, { -5181, 10, -4 }, { -243, 10, -3 }, { -1376, 10, -4 }, { -224, 10, -3 }, { -754, 10, -4 }, { 1141, 10, -4 }, { -3989, 10, -4 }, { -2599, 10, -4 }, { 387, 10, -3 }, { 2026, 10, -4 }, { 5258, 10, -4 }, { 254, 10, -3 }, { -6065, 10, -4 }, { 4827, 10, -4 }, { 4666, 10, -4 }, { -15605, 10, -4 }, { -12058, 10, -4 }, { 20485, 10, -4 }, { 4242, 10, -4 }, { -3344, 10, -4 }, { -19525, 10, -4 }, { 12568, 10, -4 }, { 16285, 10, -4 }, { 1486, 10, -3 }, { -2636, 10, -4 }, { -4198, 10, -4 }, { -2993, 10, -4 }, { 1469, 10, -3 }, { 15363, 10, -4 }, { 1111, 10, -4 }, { -2508, 10, -4 }, { -7962, 10, -4 }, { 6482, 10, -4 }, { 3137, 10, -4 }, { 8863, 10, -4 }, { 1996, 10, -4 }, { -16809, 10, -4 }, { -336, 10, -3 }, { -664, 10, -4 }, { 6399, 10, -4 }, { 5915, 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 "0208224900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 596083, 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 { 55824, 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 { "10050765 1 18339643331289499889", "102385 1 18194121815553401389", "10411042 1 18123470476029273294", "10835480 77 18408315589329010677", "11135926 11 18339915030698436549", "11204353 107 18338240465599803307", "11719270 70 18337387257233963705", "11763715 3 17691432727712506022", "12788726 201 17036421670608567434", "13073987 5 18340497725202287873", "13533116 47 18272087201836506761", "138480 1 18194965145946322072", "13955234 65 18412825802176940352", "13968360 50 18338230578267693257", "14028597 1 17775297074660985056", "14790565 3 18049722124674731820", "15775530 1 17825370895748143724", "15927050 60 18197498630673722782", "16114785 44 17336455810790543656", "19315958 150 18335421288659592973", "19319366 153 18200027477057164325", "20771845 171 17895486920145040348", "21049683 271 18334868173753563732", "21703447 108 18337104571139707689", "22224240 67 18198058277623239449", "22956985 138 18262234396762500186", "23559900 14 18265607685467257889", "23845131 108 18194116545875403482", "244849 19 17969765428891986213", "249999 5 18412542132793584176", "3421961 26 18409168770995215343", "4340502 62 18341054137192325333", "5104073 3 18341909454903111241", "5265222 85 17831872608883041268", "5309563 4 18195809557975675818", "5385378 56 18340211881125505201", "59755656 215 18409733988412307604", "6376802 90 18040427803431385993", "6669772 16 18340488975720565364", "6673363 416 17908717129727230302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53869, 10, -2 }, { 1568, 10, -2 }, { 627, 10, -2 }, { 93, 10, -2 }, { 3201, 10, -2 }, { 255, 10, -2 }, { -1, 10, -1 }, { 44, 10, -2 }, { 44, 10, -2 }, { -1514, 10, -2 }, { 78, 10, -2 }, { 81, 10, -2 }, { -6, 10, -2 }, { 154, 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 { 1135701, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3004, 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, 111, 87, 48, 46, 38, 90, 106, 79, 71, 57, 22, 94, 89, 95, 103, 68, 63, 91, 39, 25, 108, 32, 55, 88, 114, 78, 101, 54, 40, 76, 102, 34, 56, 70, 67, 113, 77, 109, 53, 85, 82, 72, 83, 62, 69, 100, 49, 14, 28, 18, 50, 51, 41, 59, 20, 19, 107, 29, 66, 119, 7, 80, 60, 86, 99, 31, 117, 115, 17, 33, 92, 35, 42, 36, 30, 98, 105, 24, 43, 81, 74, 47, 75, 45, 58, 21, 112, 64, 23, 6, 84, 93, 65, 5, 96, 110, 116, 52, 97, 26, 8, 61, 9, 44, 37, 13, 118, 104, 10, 11, 73, 4, 12, 3, 16, 27, 15, 2 } } } } }, 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 -0.57", "10 0.27", "11 0.27", "12 0.27", "13 0.3", "14 0.62", "15 0.12", "16 -0.11", "17 0.54", "18 0.09", "19 0.09", "2 -0.28", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.01", "3 -0.57", "39 0.36", "4 -0.81", "42 0.37", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "53 0.15", "54 0.15", "6 -0.73", "7 -0.54", "8 0.27", "9 0.27" } }, { 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 { 102, 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 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 donor", "5 2 19 25 27 28 rings", "6 18 20 21 22 23 24 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }