PC-Compounds ::= { { id { id cid 60192490 }, 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 }, element { s, f, o, o, 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, 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, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35, 35, 36 }, aid2 { 3, 4, 8, 22, 34, 21, 58, 23, 28, 33, 13, 14, 16, 18, 23, 17, 20, 25, 23, 30, 57, 13, 14, 15, 16, 37, 38, 39, 40, 17, 19, 41, 42, 18, 21, 43, 20, 24, 26, 44, 45, 29, 46, 47, 27, 48, 49, 50, 51, 28, 52, 28, 53, 54, 55, 56, 31, 32, 34, 59, 35, 60, 61, 62, 63, 36, 36, 64, 65 }, order { double, double, 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, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 9, top 21, bottom 17, below 43, parity counterclockwise, 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, 63, 64, 65 }, conformers { { x { { 14711, 10, -4 }, { -63768, 10, -4 }, { 2732, 10, -4 }, { 27784, 10, -4 }, { -18804, 10, -4 }, { -30189, 10, -4 }, { 61654, 10, -4 }, { 15172, 10, -4 }, { -11873, 10, -4 }, { 16488, 10, -4 }, { -32791, 10, -4 }, { 803, 10, -3 }, { 4168, 10, -4 }, { 17034, 10, -4 }, { 15202, 10, -4 }, { -333, 10, -3 }, { 8336, 10, -4 }, { -5577, 10, -4 }, { 27942, 10, -4 }, { 28488, 10, -4 }, { -585, 10, -3 }, { 12392, 10, -4 }, { -2545, 10, -3 }, { 39155, 10, -4 }, { 12985, 10, -4 }, { 39654, 10, -4 }, { 5038, 10, -3 }, { 50613, 10, -4 }, { 11587, 10, -4 }, { -43831, 10, -4 }, { -48463, 10, -4 }, { -5006, 10, -3 }, { 61277, 10, -4 }, { -59325, 10, -4 }, { -6092, 10, -3 }, { -65555, 10, -4 }, { -5726, 10, -4 }, { 5425, 10, -4 }, { 27506, 10, -4 }, { 13036, 10, -4 }, { -9157, 10, -4 }, { 622, 10, -4 }, { -11139, 10, -4 }, { -3573, 10, -4 }, { 1198, 10, -4 }, { 3118, 10, -4 }, { 20826, 10, -4 }, { 39245, 10, -4 }, { 16634, 10, -4 }, { 216, 10, -3 }, { 17688, 10, -4 }, { 39326, 10, -4 }, { 5897, 10, -3 }, { 10162, 10, -4 }, { 322, 10, -3 }, { 2075, 10, -3 }, { -29928, 10, -4 }, { -18815, 10, -4 }, { -43892, 10, -4 }, { -46546, 10, -4 }, { 70851, 10, -4 }, { 60449, 10, -4 }, { 53461, 10, -4 }, { -65769, 10, -4 }, { -7401, 10, -3 } }, y { { 45516, 10, -4 }, { 15577, 10, -4 }, { 50339, 10, -4 }, { 50822, 10, -4 }, { -3252, 10, -3 }, { 9549, 10, -4 }, { -23051, 10, -4 }, { 28518, 10, -4 }, { -4663, 10, -4 }, { -25105, 10, -4 }, { -1171, 10, -3 }, { 9212, 10, -4 }, { 19143, 10, -4 }, { 20514, 10, -4 }, { -3576, 10, -4 }, { 5534, 10, -4 }, { -15479, 10, -4 }, { -17874, 10, -4 }, { -5799, 10, -4 }, { -19505, 10, -4 }, { -26957, 10, -4 }, { 47321, 10, -4 }, { -1426, 10, -4 }, { 211, 10, -3 }, { -39028, 10, -4 }, { -25583, 10, -4 }, { -3852, 10, -4 }, { -17498, 10, -4 }, { 6188, 10, -3 }, { -10456, 10, -4 }, { 2194, 10, -4 }, { -21871, 10, -4 }, { -37083, 10, -4 }, { 3431, 10, -4 }, { -20636, 10, -4 }, { -7986, 10, -4 }, { 23737, 10, -4 }, { 15651, 10, -4 }, { 18119, 10, -4 }, { 25829, 10, -4 }, { 14382, 10, -4 }, { 1259, 10, -4 }, { -22488, 10, -4 }, { -21487, 10, -4 }, { -35279, 10, -4 }, { 42208, 10, -4 }, { 42467, 10, -4 }, { 12798, 10, -4 }, { -42292, 10, -4 }, { -40362, 10, -4 }, { -44853, 10, -4 }, { -36238, 10, -4 }, { 2337, 10, -4 }, { 62774, 10, -4 }, { 66901, 10, -4 }, { 67238, 10, -4 }, { -21271, 10, -4 }, { -38194, 10, -4 }, { 1141, 10, -3 }, { -31787, 10, -4 }, { -39798, 10, -4 }, { -42827, 10, -4 }, { -39683, 10, -4 }, { -29523, 10, -4 }, { -7021, 10, -4 } }, z { { -3069, 10, -4 }, { 18606, 10, -4 }, { -9647, 10, -4 }, { -638, 10, -3 }, { -24807, 10, -4 }, { -14922, 10, -4 }, { 17324, 10, -4 }, { -4101, 10, -4 }, { -1442, 10, -3 }, { -1224, 10, -4 }, { -5956, 10, -4 }, { -11224, 10, -4 }, { 31, 10, -4 }, { -16697, 10, -4 }, { -6052, 10, -4 }, { -20896, 10, -4 }, { -6483, 10, -4 }, { -11378, 10, -4 }, { -263, 10, -4 }, { 2637, 10, -4 }, { -23656, 10, -4 }, { 14442, 10, -4 }, { -11882, 10, -4 }, { 3002, 10, -4 }, { 717, 10, -4 }, { 851, 10, -3 }, { 8877, 10, -4 }, { 11574, 10, -4 }, { 18458, 10, -4 }, { 2843, 10, -4 }, { 646, 10, -3 }, { 789, 10, -3 }, { 19836, 10, -4 }, { 15124, 10, -4 }, { 16555, 10, -4 }, { 2017, 10, -3 }, { -979, 10, -4 }, { 10324, 10, -4 }, { -18687, 10, -4 }, { -25416, 10, -4 }, { -23656, 10, -4 }, { -30185, 10, -4 }, { -316, 10, -3 }, { -32865, 10, -4 }, { -22956, 10, -4 }, { 17178, 10, -4 }, { 19443, 10, -4 }, { 1103, 10, -4 }, { 10491, 10, -4 }, { 561, 10, -4 }, { -7243, 10, -4 }, { 10385, 10, -4 }, { 11355, 10, -4 }, { 29271, 10, -4 }, { 13496, 10, -4 }, { 1578, 10, -3 }, { -781, 10, -3 }, { -32703, 10, -4 }, { 3078, 10, -4 }, { 5151, 10, -4 }, { 24405, 10, -4 }, { 10546, 10, -4 }, { 27056, 10, -4 }, { 20488, 10, -4 }, { 26917, 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 "039676EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 955102, 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 { 66173, 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 { "10074138 170 17542199286854316784", "10258939 38 16298380275969693036", "11456790 92 18263658277859903105", "12422481 6 18340769252111782519", "12633257 1 18333740121847182795", "12788726 201 18339075983457495796", "12988421 55 17548115084519262893", "13008946 113 18187937208739418629", "13540713 5 17912637196798779111", "13782708 43 17022619771343568995", "14739800 52 17984147238631100737", "14849402 71 18191879022169454724", "14950920 106 18336273444140422315", "14955137 171 18410015429303359158", "15324884 4 17388503212088469908", "15347590 135 18114729483479486914", "15475509 84 18337116665968462789", "15815584 197 18125723392244247687", "15927050 60 17833840743565516326", "19319366 153 17835244828367353821", "20642791 268 18201432627321621438", "20739085 24 18129114337379931343", "21033648 29 17346036662936063547", "21796203 349 18336559269296557002", "23559900 14 17531241799291257415", "2747138 104 18263352600505004970", "2838139 119 13398632719022314379", "3380486 145 18196911323691643702", "3552219 110 18114474353710719926", "44802255 64 11670910832634466290", "563151 40 17539989681063182564", "58083652 198 18262782034857006006", "6009941 240 17242160258841379599", "6058803 2 17841138163041561055", "6086070 43 18342458149759759413", "6703917 75 17251481153918181052", "79837 15 17331668060633086888", "9896288 288 17834945379205931562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68817, 10, -2 }, { 1318, 10, -2 }, { 727, 10, -2 }, { 219, 10, -2 }, { 1476, 10, -2 }, { 1343, 10, -2 }, { 24, 10, -2 }, { -1126, 10, -2 }, { -1285, 10, -2 }, { -848, 10, -2 }, { -204, 10, -2 }, { 1, 10, 0 }, { -46, 10, -2 }, { -226, 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 { 1478058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3879, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 91, 26, 6, 81, 64, 41, 65, 72, 23, 95, 100, 54, 44, 114, 47, 42, 84, 106, 90, 76, 61, 62, 32, 113, 77, 11, 69, 111, 70, 108, 85, 58, 51, 24, 101, 31, 104, 83, 16, 56, 110, 98, 4, 39, 38, 21, 27, 19, 7, 57, 102, 29, 68, 22, 25, 46, 92, 96, 75, 99, 45, 80, 74, 49, 94, 59, 40, 50, 37, 30, 103, 109, 105, 86, 93, 12, 33, 52, 14, 71, 107, 73, 67, 97, 20, 89, 88, 34, 35, 15, 13, 87, 10, 43, 55, 112, 82, 53, 18, 79, 8, 28, 60, 9, 63, 78, 36, 17, 48, 5, 3, 66, 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 { "43", "1 1.33", "10 0.05", "11 -0.55", "12 0.16", "13 0.31", "14 0.31", "15 -0.16", "16 0.3", "17 -0.33", "18 0.48", "2 -0.19", "20 -0.15", "21 0.28", "22 0.11", "23 0.69", "24 -0.15", "25 0.26", "26 -0.15", "27 -0.15", "28 0.08", "3 -0.65", "30 0.12", "31 -0.15", "32 -0.15", "33 0.28", "34 0.19", "35 -0.15", "36 -0.15", "4 -0.65", "48 0.15", "5 -0.68", "52 0.15", "53 0.15", "57 0.37", "58 0.4", "59 0.15", "6 -0.57", "60 0.15", "64 0.15", "65 0.15", "7 -0.36", "8 -0.75", "9 -0.66" } }, { 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 { 82, 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 { "13", "1 10 cation", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "4 8 12 13 14 rings", "5 10 15 17 19 20 rings", "6 19 20 24 26 27 28 rings", "6 30 31 32 34 35 36 rings", "6 9 12 15 16 17 18 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }