PC-Compounds ::= { { id { id cid 40990879 }, 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 }, element { s, f, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 19, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32 }, aid2 { 13, 20, 33, 18, 20, 23, 30, 49, 30, 11, 12, 16, 15, 18, 20, 23, 27, 44, 14, 17, 21, 22, 14, 18, 34, 23, 35, 36, 19, 37, 19, 38, 39, 24, 40, 25, 41, 26, 42, 26, 43, 30, 28, 29, 31, 45, 32, 46, 33, 47, 33, 48 }, order { single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 18, right 14, rtop 11, rbottom 34, 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 }, conformers { { x { { 10738, 10, -4 }, { -81226, 10, -4 }, { -736, 10, -4 }, { -14053, 10, -4 }, { -24723, 10, -4 }, { 1999, 10, -3 }, { 38017, 10, -4 }, { 45368, 10, -4 }, { -10006, 10, -4 }, { -4376, 10, -3 }, { 37938, 10, -4 }, { 41943, 10, -4 }, { 13102, 10, -4 }, { 24839, 10, -4 }, { -23818, 10, -4 }, { 57047, 10, -4 }, { 44984, 10, -4 }, { 24, 10, -3 }, { 57075, 10, -4 }, { -6662, 10, -4 }, { 50105, 10, -4 }, { 30365, 10, -4 }, { -30571, 10, -4 }, { 46689, 10, -4 }, { 2695, 10, -3 }, { 3511, 10, -3 }, { -53323, 10, -4 }, { -66194, 10, -4 }, { -49879, 10, -4 }, { 31546, 10, -4 }, { -75619, 10, -4 }, { -59303, 10, -4 }, { -72173, 10, -4 }, { 2511, 10, -3 }, { -24131, 10, -4 }, { -29224, 10, -4 }, { 64387, 10, -4 }, { 41834, 10, -4 }, { 64944, 10, -4 }, { 59139, 10, -4 }, { 2396, 10, -3 }, { 53174, 10, -4 }, { 17873, 10, -4 }, { -47081, 10, -4 }, { -6901, 10, -3 }, { -40136, 10, -4 }, { -85641, 10, -4 }, { -56638, 10, -4 }, { 17676, 10, -4 } }, y { { 30761, 10, -4 }, { -27563, 10, -4 }, { 1206, 10, -3 }, { 37633, 10, -4 }, { 4359, 10, -4 }, { -49135, 10, -4 }, { -54999, 10, -4 }, { 8319, 10, -4 }, { 24842, 10, -4 }, { 109, 10, -2 }, { 18945, 10, -4 }, { -5224, 10, -4 }, { 21268, 10, -4 }, { 16712, 10, -4 }, { 23925, 10, -4 }, { 12877, 10, -4 }, { 30459, 10, -4 }, { 18673, 10, -4 }, { 2662, 10, -3 }, { 31719, 10, -4 }, { -14086, 10, -4 }, { -9863, 10, -4 }, { 11853, 10, -4 }, { -27586, 10, -4 }, { -23363, 10, -4 }, { -32226, 10, -4 }, { 1081, 10, -4 }, { 1645, 10, -4 }, { -916, 10, -3 }, { -46301, 10, -4 }, { -8033, 10, -4 }, { -18839, 10, -4 }, { -18276, 10, -4 }, { 10513, 10, -4 }, { 22936, 10, -4 }, { 32964, 10, -4 }, { 6108, 10, -4 }, { 40547, 10, -4 }, { 33152, 10, -4 }, { -10643, 10, -4 }, { -3181, 10, -4 }, { -34328, 10, -4 }, { -26554, 10, -4 }, { 18011, 10, -4 }, { 9572, 10, -4 }, { -10267, 10, -4 }, { -7597, 10, -4 }, { -26819, 10, -4 }, { -58649, 10, -4 } }, z { { -9955, 10, -4 }, { -7315, 10, -4 }, { 21325, 10, -4 }, { -15286, 10, -4 }, { -5618, 10, -4 }, { -5704, 10, -4 }, { 684, 10, -3 }, { -2264, 10, -4 }, { 3981, 10, -4 }, { 6493, 10, -4 }, { 2174, 10, -4 }, { -1471, 10, -4 }, { 417, 10, -3 }, { 8574, 10, -4 }, { 8384, 10, -4 }, { -7802, 10, -4 }, { -567, 10, -4 }, { 11079, 10, -4 }, { -6876, 10, -4 }, { -7554, 10, -4 }, { 5559, 10, -4 }, { -7715, 10, -4 }, { 2134, 10, -4 }, { 6345, 10, -4 }, { -6931, 10, -4 }, { 101, 10, -4 }, { 297, 10, -3 }, { 8318, 10, -4 }, { -5851, 10, -4 }, { 911, 10, -4 }, { 4846, 10, -4 }, { -9323, 10, -4 }, { -3973, 10, -4 }, { 17516, 10, -4 }, { 19288, 10, -4 }, { 5372, 10, -4 }, { -11988, 10, -4 }, { 1732, 10, -4 }, { -10373, 10, -4 }, { 10536, 10, -4 }, { -13417, 10, -4 }, { 11879, 10, -4 }, { -11976, 10, -4 }, { 12975, 10, -4 }, { 15202, 10, -4 }, { -10397, 10, -4 }, { 9006, 10, -4 }, { -16191, 10, -4 }, { -5095, 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 "0271789F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 98402, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190108 129 18410292536651595516", "11103572 155 18410863136363543217", "11331351 85 18334021562849926797", "11443803 9 18189052174788094976", "11963148 33 18340480170869387959", "12107183 9 17766573347421882584", "12202916 173 17967809492464764128", "12633046 712 18057593287958470953", "13553639 21 18335710395166422643", "13560911 43 18263078821545491418", "1361 2 18337393850214445744", "13692114 37 18338512054288467600", "14675020 138 18200017573716992936", "15183329 4 18060143171871670529", "15250474 111 18271527489850609200", "15347590 135 17917137408140305576", "15361156 5 17898312523168266412", "15467298 65 18343016701524880759", "15475509 35 18131063848720922353", "16993438 75 17829334931882951738", "17134984 74 18339643450772442090", "17324776 126 17537991472930271370", "17492 89 18193275187699613602", "18365409 1 17906741650306144348", "19301679 30 18411423891304456593", "19315092 285 18202003188173336872", "19319366 153 18341889749249882332", "20567600 247 18342458179634372513", "20775438 99 18260833704373754714", "21133410 52 18267583512775419974", "21197605 99 18413388748563400706", "22956985 138 18193268595473655146", "23522609 53 18055105209346567729", "23569914 152 17616497720582393797", "24771750 20 17173512542746665317", "25222932 49 18272652355007904988", "3534868 343 18335154106327306724", "397830 11 10951758729848943893", "404807 78 18043825396681287282", "439807 62 18411699890123381393", "44880168 125 16415482618765351004", "50009960 94 17824246121512973802", "6697151 62 17203310236136742305", "7970288 3 18340201999138576961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63141, 10, -2 }, { 189, 10, -1 }, { 641, 10, -2 }, { 113, 10, -2 }, { 3688, 10, -2 }, { 749, 10, -2 }, { 13, 10, -2 }, { 1116, 10, -2 }, { -144, 10, -2 }, { -864, 10, -2 }, { -64, 10, -2 }, { 24, 10, -2 }, { -45, 10, -2 }, { -185, 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 { 1377169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3462, 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, 59, 24, 13, 47, 56, 15, 19, 61, 33, 51, 63, 57, 10, 44, 45, 50, 54, 52, 58, 18, 32, 16, 5, 38, 36, 41, 31, 62, 60, 34, 23, 22, 35, 55, 12, 27, 30, 49, 42, 2, 37, 25, 43, 40, 28, 29, 21, 46, 53, 39, 11, 14, 48, 9, 26, 3, 20, 6, 64, 17, 8, 4, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.24", "10 -0.55", "11 -0.2", "12 -0.02", "13 0.12", "14 -0.11", "15 0.36", "16 -0.3", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.19", "20 0.77", "21 -0.15", "22 -0.15", "23 0.57", "24 -0.15", "25 -0.15", "26 0.09", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.63", "31 -0.15", "32 -0.15", "33 0.19", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 0.33", "9 -0.42" } }, { 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 { 74, 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 10 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "3 6 7 30 anion", "5 1 9 13 18 20 rings", "5 8 11 16 17 19 rings", "6 12 21 22 24 25 26 rings", "6 27 28 29 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }