PC-Compound ::= { id { id cid 30770 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 24, 25, 26, 26, 27, 27, 27 }, aid2 { 18, 27, 13, 22, 26, 24, 26, 23, 44, 23, 10, 11, 13, 9, 11, 12, 10, 14, 15, 16, 23, 28, 29, 17, 18, 30, 19, 31, 32, 33, 34, 20, 21, 19, 35, 22, 36, 25, 37, 24, 25, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 21301, 10, -4 }, { -8174, 10, -4 }, { -49939, 10, -4 }, { -57289, 10, -4 }, { 6128, 10, -3 }, { 43394, 10, -4 }, { 4173, 10, -4 }, { 26119, 10, -4 }, { 20082, 10, -4 }, { 6407, 10, -4 }, { 16266, 10, -4 }, { 40443, 10, -4 }, { -817, 10, -3 }, { 25121, 10, -4 }, { -2299, 10, -4 }, { 17905, 10, -4 }, { -21123, 10, -4 }, { 16449, 10, -4 }, { 2926, 10, -4 }, { -28971, 10, -4 }, { -25373, 10, -4 }, { -40995, 10, -4 }, { 48217, 10, -4 }, { -45193, 10, -4 }, { -37596, 10, -4 }, { -60239, 10, -4 }, { 35276, 10, -4 }, { 44871, 10, -4 }, { 41841, 10, -4 }, { 35749, 10, -4 }, { -12876, 10, -4 }, { 28313, 10, -4 }, { 14797, 10, -4 }, { 12177, 10, -4 }, { -3764, 10, -4 }, { -25777, 10, -4 }, { -19172, 10, -4 }, { -40934, 10, -4 }, { -69642, 10, -4 }, { -61512, 10, -4 }, { 38116, 10, -4 }, { 41258, 10, -4 }, { 37387, 10, -4 }, { 66234, 10, -4 } }, y { { -41321, 10, -4 }, { 30178, 10, -4 }, { -3739, 10, -4 }, { -7037, 10, -4 }, { 15429, 10, -4 }, { 11589, 10, -4 }, { 11208, 10, -4 }, { 7751, 10, -4 }, { -4819, 10, -4 }, { -2568, 10, -4 }, { 17279, 10, -4 }, { 10184, 10, -4 }, { 17958, 10, -4 }, { -17985, 10, -4 }, { -13299, 10, -4 }, { 3189, 10, -3 }, { 11384, 10, -4 }, { -28604, 10, -4 }, { -26265, 10, -4 }, { 7147, 10, -4 }, { 9478, 10, -4 }, { 1045, 10, -4 }, { 12547, 10, -4 }, { -84, 10, -3 }, { 3272, 10, -4 }, { -884, 10, -3 }, { -43022, 10, -4 }, { 1518, 10, -4 }, { 18798, 10, -4 }, { -19219, 10, -4 }, { -12126, 10, -4 }, { 3473, 10, -3 }, { 37393, 10, -4 }, { 35403, 10, -4 }, { -34585, 10, -4 }, { 8562, 10, -4 }, { 12813, 10, -4 }, { 1761, 10, -4 }, { -3697, 10, -4 }, { -19547, 10, -4 }, { -39914, 10, -4 }, { -38055, 10, -4 }, { -5374, 10, -3 }, { 1674, 10, -3 } }, z { { -468, 10, -4 }, { 1921, 10, -4 }, { 15125, 10, -4 }, { -7588, 10, -4 }, { -2232, 10, -4 }, { -15702, 10, -4 }, { 2063, 10, -4 }, { 5534, 10, -4 }, { 3167, 10, -4 }, { 1056, 10, -4 }, { 4878, 10, -4 }, { 8271, 10, -4 }, { 854, 10, -4 }, { 2662, 10, -4 }, { -1661, 10, -4 }, { 6772, 10, -4 }, { -1747, 10, -4 }, { 24, 10, -4 }, { -2116, 10, -4 }, { 8977, 10, -4 }, { -1499, 10, -3 }, { 6051, 10, -4 }, { -4487, 10, -4 }, { -6919, 10, -4 }, { -17678, 10, -4 }, { 6413, 10, -4 }, { 1819, 10, -4 }, { 13313, 10, -4 }, { 14877, 10, -4 }, { 436, 10, -3 }, { -3432, 10, -4 }, { 8568, 10, -4 }, { -217, 10, -3 }, { 15416, 10, -4 }, { -4192, 10, -4 }, { 19246, 10, -4 }, { -23276, 10, -4 }, { -2788, 10, -3 }, { 8709, 10, -4 }, { 8381, 10, -4 }, { 11931, 10, -4 }, { -5897, 10, -4 }, { 1073, 10, -4 }, { -10596, 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 "0000783200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 813193, 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 { 56127, 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 { "10090160 65 18333449854644454156", "10674148 151 17203346498228519436", "1100329 8 18197496444440144048", "11421498 54 17632305557303250520", "11488393 25 18335139735429245114", "11578080 2 17896876548060281013", "11963148 33 18262231239524584411", "12107183 9 17767695962574906025", "12236239 1 17417813993573703625", "12293681 25 17896624858491942115", "12553582 1 18271515464221949821", "12596602 18 17059775650007133585", "13009979 54 17558550205859547570", "13140716 1 18125712628866032880", "13257819 37 18116733957364093534", "13383665 225 17823149947317360613", "13402501 40 18187931724418693395", "13911987 19 18190477119396159324", "14790565 3 18194125337547370704", "14863182 85 18408610270601565158", "15537594 2 18202280325317279535", "15849732 13 17676769868662672436", "19319366 153 18411135866170180550", "19591789 44 18194683906665259514", "20028762 73 18057320806579584759", "20771845 171 18040442104844527990", "21197605 99 18048885392643496347", "21344244 181 17845392041039438302", "21521721 280 18269560601494302480", "21781051 124 18188224194770280954", "221490 88 18193834847191355346", "22956985 138 17971742282306675490", "23557571 272 17385997365560891629", "23559900 14 18049707534464683275", "23569943 247 17630906914669205782", "312423 11 18198908006731876122", "3178227 256 18339088201621809304", "3380486 145 18117016540242257451", "3737641 26 18341900640748932869", "4280585 95 17541365857399301338", "474229 33 18335701680243884464", "484989 97 18336281110520336934", "5104073 3 18268988692138355681", "58260988 647 16485878859935203100", "59755656 215 18409732880257737670", "6669772 16 18342174531641678004" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51545, 10, -2 }, { 1143, 10, -2 }, { 398, 10, -2 }, { 113, 10, -2 }, { 746, 10, -2 }, { 385, 10, -2 }, { -28, 10, -2 }, { -5, 10, -2 }, { -45, 10, -2 }, { -587, 10, -2 }, { 32, 10, -2 }, { 89, 10, -2 }, { -27, 10, -2 }, { 6, 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 { 1149868, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2765, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 47, 13, 41, 50, 30, 27, 53, 42, 24, 40, 26, 36, 28, 1, 23, 49, 55, 22, 8, 43, 39, 37, 11, 17, 15, 33, 31, 34, 45, 19, 5, 29, 54, 32, 57, 35, 52, 48, 16, 12, 25, 51, 9, 21, 44, 14, 10, 20, 46, 2, 38, 56, 58, 7, 6, 3, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.36", "10 -0.15", "11 -0.33", "12 0.24", "13 0.49", "14 -0.15", "15 -0.15", "16 0.18", "17 0.09", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.66", "24 0.08", "25 -0.15", "26 0.56", "27 0.28", "3 -0.36", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "44 0.5", "5 -0.65", "6 -0.57", "7 0.29", "8 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 56, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 23 anion", "5 3 4 22 24 26 rings", "5 7 8 9 10 11 rings", "6 17 20 21 22 24 25 rings", "6 9 10 14 15 18 19 rings" } } }, count { heavy-atom 27, 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 1 } }