PC-Compounds ::= { { id { id cid 10275777 }, 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 { cl, o, o, o, n, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 23, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 19, 29, 14, 24, 10, 14, 33, 22, 25, 26, 24, 27, 41, 22, 48, 27, 31, 11, 15, 16, 24, 14, 17, 18, 20, 21, 22, 23, 34, 19, 35, 20, 36, 21, 37, 23, 38, 39, 40, 42, 43, 44, 45, 46, 47, 28, 30, 49, 50, 51, 52, 32, 53, 32, 54 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -2565, 10, -4 }, { -62143, 10, -4 }, { 146, 10, -4 }, { -20804, 10, -4 }, { -7116, 10, -4 }, { 62431, 10, -4 }, { -22322, 10, -4 }, { 62448, 10, -4 }, { -17104, 10, -4 }, { -21184, 10, -4 }, { -29223, 10, -4 }, { 16333, 10, -4 }, { 42435, 10, -4 }, { 2554, 10, -4 }, { -26595, 10, -4 }, { -4305, 10, -3 }, { 26732, 10, -4 }, { 1915, 10, -3 }, { -4865, 10, -3 }, { 3995, 10, -3 }, { 32369, 10, -4 }, { 56544, 10, -4 }, { -40423, 10, -4 }, { -23691, 10, -4 }, { 76477, 10, -4 }, { 55425, 10, -4 }, { -17525, 10, -4 }, { -13666, 10, -4 }, { -67194, 10, -4 }, { -8955, 10, -4 }, { -1247, 10, -3 }, { -8314, 10, -4 }, { -3845, 10, -4 }, { -20991, 10, -4 }, { -49522, 10, -4 }, { 24754, 10, -4 }, { 11436, 10, -4 }, { 48012, 10, -4 }, { 34523, 10, -4 }, { -44121, 10, -4 }, { -25087, 10, -4 }, { 79794, 10, -4 }, { 82856, 10, -4 }, { 78145, 10, -4 }, { 5391, 10, -3 }, { 45688, 10, -4 }, { 60943, 10, -4 }, { 72045, 10, -4 }, { -13858, 10, -4 }, { -78091, 10, -4 }, { -63663, 10, -4 }, { -65023, 10, -4 }, { -5814, 10, -4 }, { -12216, 10, -4 } }, y { { -70885, 10, -4 }, { 21922, 10, -4 }, { 36554, 10, -4 }, { -9528, 10, -4 }, { 15222, 10, -4 }, { 1976, 10, -4 }, { -15902, 10, -4 }, { 7026, 10, -4 }, { -35906, 10, -4 }, { 16753, 10, -4 }, { 6068, 10, -4 }, { 20131, 10, -4 }, { 11326, 10, -4 }, { 24778, 10, -4 }, { 29139, 10, -4 }, { 7811, 10, -4 }, { 29123, 10, -4 }, { 668, 10, -3 }, { 20218, 10, -4 }, { 24665, 10, -4 }, { 2221, 10, -4 }, { 6569, 10, -4 }, { 30882, 10, -4 }, { -7014, 10, -4 }, { -1994, 10, -4 }, { 1525, 10, -4 }, { -2923, 10, -3 }, { -343, 10, -2 }, { 34867, 10, -4 }, { -4738, 10, -3 }, { -48589, 10, -4 }, { -54729, 10, -4 }, { 6026, 10, -4 }, { 37894, 10, -4 }, { -459, 10, -4 }, { 39634, 10, -4 }, { -623, 10, -4 }, { 31698, 10, -4 }, { -8245, 10, -4 }, { 40772, 10, -4 }, { -12614, 10, -4 }, { -4661, 10, -4 }, { 6222, 10, -4 }, { -10702, 10, -4 }, { 11673, 10, -4 }, { -3365, 10, -4 }, { -4124, 10, -4 }, { 3557, 10, -4 }, { -29274, 10, -4 }, { 34419, 10, -4 }, { 42448, 10, -4 }, { 37553, 10, -4 }, { -51736, 10, -4 }, { -53792, 10, -4 } }, z { { -2451, 10, -4 }, { 2281, 10, -4 }, { -6639, 10, -4 }, { 19239, 10, -4 }, { -102, 10, -4 }, { 8157, 10, -4 }, { -3291, 10, -4 }, { -15271, 10, -4 }, { -14776, 10, -4 }, { 553, 10, -4 }, { 4172, 10, -4 }, { -3571, 10, -4 }, { -3637, 10, -4 }, { -3524, 10, -4 }, { -2502, 10, -4 }, { 4754, 10, -4 }, { -1217, 10, -4 }, { -5958, 10, -4 }, { 1709, 10, -4 }, { -1251, 10, -4 }, { -5991, 10, -4 }, { -3675, 10, -4 }, { -1919, 10, -4 }, { 7445, 10, -4 }, { 8623, 10, -4 }, { 20966, 10, -4 }, { -3118, 10, -4 }, { 9101, 10, -4 }, { -953, 10, -4 }, { 9375, 10, -4 }, { -14116, 10, -4 }, { -2411, 10, -4 }, { 2692, 10, -4 }, { -5392, 10, -4 }, { 7582, 10, -4 }, { 72, 10, -3 }, { -8222, 10, -4 }, { 605, 10, -4 }, { -793, 10, -3 }, { -4406, 10, -4 }, { -12513, 10, -4 }, { 18711, 10, -4 }, { 5196, 10, -4 }, { 2198, 10, -4 }, { 24781, 10, -4 }, { 19923, 10, -4 }, { 28553, 10, -4 }, { -14555, 10, -4 }, { 18617, 10, -4 }, { 21, 10, -4 }, { 612, 10, -3 }, { -11347, 10, -4 }, { 18826, 10, -4 }, { -23643, 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 "009CCBC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1286051, 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 { "10050765 1 18194966464654996916", "102385 1 17979073013564546801", "10290309 65 18120931699089976156", "10483366 6 18268698580631772167", "10940486 97 18189346825690462844", "11014199 57 17762062433707072006", "11297010 23 18117544155832518317", "11524674 6 18412824659990056453", "12660671 118 17537423034366016027", "12717326 68 17403434760836189032", "13692114 37 18342727542165004895", "138480 1 17545606656372130439", "13974486 27 17189536374724070510", "14659021 117 18123737910002902272", "14844126 61 18336547238887186002", "14866123 147 18338799030570125387", "14904385 45 17541942430615141034", "15250474 111 18262231257346836024", "15320294 125 17968085375388338314", "15400415 2 18410859845443823844", "15439362 3 18121219771738223037", "15927050 60 18340770334970893167", "15961568 22 17256523020169045474", "16719943 64 18410014325248538599", "16728300 4 17894902993323419219", "19301676 85 17906728455814020799", "20554085 129 18128803167310748169", "20775438 99 17119974053541197437", "20775530 9 17620766414904008122", "21133410 171 17330219303856357042", "21133665 82 18336552599750175966", "21703447 108 17622155089721598624", "21781055 127 18125184665585180033", "21796203 349 15964601195438139521", "23516275 137 17971493809937061434", "23559900 14 18410855507648408072", "23569943 247 14690910661862933804", "24180151 40 17699850610310173433", "3383291 50 18411697729444030643", "38695281 34 18410012092155727745", "3882209 13 17477454952706398054", "4017518 198 18340486664833409982", "4616759 239 18059286665425941256", "5080951 261 18042382777248545524", "5085150 59 18410848837489084195", "508706 21 18199478817045616734", "5171179 24 17328305745411488749", "5223283 242 17333354106196972215", "5265222 85 18336561459624850885", "5309563 4 17042612483202354894", "5385378 56 18194975033104164121", "613672 6 17332788956333388798", "6371380 46 18413385419268128873", "6636735 143 18127668583349324648", "6669772 16 18269276759942697391", "9981440 41 18336835199807735067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6179, 10, -1 }, { 1434, 10, -2 }, { 873, 10, -2 }, { 121, 10, -2 }, { 1742, 10, -2 }, { 2082, 10, -2 }, { -27, 10, -2 }, { -1539, 10, -2 }, { -257, 10, -2 }, { -916, 10, -2 }, { 181, 10, -2 }, { 101, 10, -2 }, { 71, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1323127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 343, 10, 0 } } } } }, 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, 16, 22, 21, 19, 12, 27, 8, 26, 7, 24, 4, 11, 17, 13, 9, 14, 15, 5, 18, 23, 10, 3, 20, 2, 6, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.18", "10 0.12", "11 0.09", "12 0.09", "13 0.09", "14 0.54", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.41", "23 -0.15", "24 0.54", "25 0.37", "26 0.37", "27 0.43", "28 -0.15", "29 0.28", "3 -0.57", "30 -0.15", "31 0.16", "32 0.18", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "48 0.4", "49 0.15", "5 -0.55", "53 0.15", "54 0.15", "6 -0.79", "7 -0.55", "8 -0.85", "9 -0.62" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "1 8 donor", "3 6 8 22 cation", "6 10 11 15 16 19 23 rings", "6 12 13 17 18 20 21 rings", "6 9 27 28 30 31 32 rings" } } }, count { heavy-atom 32, 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 11 } } }