PC-Compounds ::= { { id { id cid 9910220 }, 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 }, element { i, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 12, 5, 6, 14, 12, 15, 16, 7, 10, 24, 9, 11, 25, 8, 12, 26, 9, 13, 27, 28, 29, 11, 30, 31, 32, 33, 19, 20, 34, 35, 36, 17, 37, 38, 18, 39, 40, 18, 41, 42, 43, 44, 21, 45, 22, 46, 23, 47, 23, 48 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 7, bottom 10, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 11, bottom 9, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 12, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 9, below 27, 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 }, conformers { { x { { 62269, 10, -4 }, { -2028, 10, -4 }, { -26321, 10, -4 }, { -7965, 10, -4 }, { -23884, 10, -4 }, { -20691, 10, -4 }, { -8808, 10, -4 }, { 328, 10, -4 }, { -5346, 10, -4 }, { -27586, 10, -4 }, { -25343, 10, -4 }, { -5906, 10, -4 }, { 1509, 10, -3 }, { -40446, 10, -4 }, { -5684, 10, -4 }, { -12503, 10, -4 }, { -5937, 10, -4 }, { -15689, 10, -4 }, { 22466, 10, -4 }, { 21172, 10, -4 }, { 35995, 10, -4 }, { 34701, 10, -4 }, { 42113, 10, -4 }, { -30059, 10, -4 }, { -23973, 10, -4 }, { -6606, 10, -4 }, { -321, 10, -4 }, { -575, 10, -4 }, { -3071, 10, -4 }, { -21658, 10, -4 }, { -38138, 10, -4 }, { -34807, 10, -4 }, { -18116, 10, -4 }, { -44154, 10, -4 }, { -41702, 10, -4 }, { -46875, 10, -4 }, { 3763, 10, -4 }, { -13898, 10, -4 }, { -21148, 10, -4 }, { -4203, 10, -4 }, { 4, 10, -1 }, { -8982, 10, -4 }, { -25986, 10, -4 }, { -14565, 10, -4 }, { 17808, 10, -4 }, { 15856, 10, -4 }, { 41584, 10, -4 }, { 39277, 10, -4 } }, y { { -491, 10, -4 }, { -5289, 10, -4 }, { 12293, 10, -4 }, { -21992, 10, -4 }, { 5072, 10, -4 }, { 25627, 10, -4 }, { 1431, 10, -4 }, { 13945, 10, -4 }, { 24101, 10, -4 }, { 1525, 10, -3 }, { 28901, 10, -4 }, { -8817, 10, -4 }, { 10499, 10, -4 }, { 12723, 10, -4 }, { -33059, 10, -4 }, { -26822, 10, -4 }, { -45438, 10, -4 }, { -41527, 10, -4 }, { 6996, 10, -4 }, { 10861, 10, -4 }, { 3839, 10, -4 }, { 7704, 10, -4 }, { 4193, 10, -4 }, { -3937, 10, -4 }, { 33183, 10, -4 }, { -2941, 10, -4 }, { 19184, 10, -4 }, { 3386, 10, -3 }, { 21217, 10, -4 }, { 14078, 10, -4 }, { 14237, 10, -4 }, { 34435, 10, -4 }, { 3498, 10, -3 }, { 2577, 10, -4 }, { 18248, 10, -4 }, { 17369, 10, -4 }, { -3179, 10, -3 }, { -33113, 10, -4 }, { -21306, 10, -4 }, { -25688, 10, -4 }, { -47197, 10, -4 }, { -54429, 10, -4 }, { -42613, 10, -4 }, { -47561, 10, -4 }, { 6663, 10, -4 }, { 13532, 10, -4 }, { 1125, 10, -4 }, { 8042, 10, -4 } }, z { { -1576, 10, -4 }, { -16486, 10, -4 }, { -7843, 10, -4 }, { -167, 10, -3 }, { 4801, 10, -4 }, { -5117, 10, -4 }, { 5335, 10, -4 }, { 4125, 10, -4 }, { -6124, 10, -4 }, { 15672, 10, -4 }, { 9109, 10, -4 }, { -5336, 10, -4 }, { 2768, 10, -4 }, { -1153, 10, -3 }, { -10844, 10, -4 }, { 11335, 10, -4 }, { -2013, 10, -4 }, { 902, 10, -3 }, { 14054, 10, -4 }, { -9758, 10, -4 }, { 12807, 10, -4 }, { -11006, 10, -4 }, { 277, 10, -4 }, { 5509, 10, -4 }, { -12345, 10, -4 }, { 15149, 10, -4 }, { 13786, 10, -4 }, { -4543, 10, -4 }, { -16442, 10, -4 }, { 24801, 10, -4 }, { 18479, 10, -4 }, { 8903, 10, -4 }, { 14645, 10, -4 }, { -13355, 10, -4 }, { -20907, 10, -4 }, { -3986, 10, -4 }, { -16214, 10, -4 }, { -18095, 10, -4 }, { 15058, 10, -4 }, { 18397, 10, -4 }, { 2282, 10, -4 }, { -7437, 10, -4 }, { 5406, 10, -4 }, { 18068, 10, -4 }, { 23866, 10, -4 }, { -18814, 10, -4 }, { 21727, 10, -4 }, { -20862, 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 "009737CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 667696, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10162869 55 8141807258025325549", "107951 10 18340775840871085846", "11578080 2 17197135575838392041", "121448 382 18342451526371523349", "12553582 1 17618509117759199782", "12643181 29 18339932503301221038", "12714826 92 18057341671888722286", "12788726 201 18117844532110510634", "13004483 165 18051415368149506570", "13140716 1 18052260883890029297", "13149001 5 17762303184183456613", "133893 2 17691113847633167509", "13538477 17 18260827154780339652", "13540713 5 17482257220687375533", "13583140 156 17022910046734590416", "13681431 1 17330548748741488771", "14844126 61 18338790247557327258", "14866123 147 18411703217969623483", "15042514 8 18337398265245569363", "15230672 131 18192724350340789054", "15309172 13 18338238163211846385", "15422964 175 17548126092667265274", "16752209 62 18264472044284495947", "16945 1 18411703196642200569", "1813 80 17618798289085267670", "20028762 73 18200879599528903647", "20567600 347 18341044104380349999", "20645476 183 18334008385081971604", "21033648 29 18268694053330456440", "21033650 10 17344094917281520488", "21524375 3 18200026240190563423", "21731516 1 17761212515545546698", "22224240 67 18271254833133101001", "22849339 104 18339659905409715430", "22907989 373 18193285301946682701", "229495 10 15667954122247835796", "22956985 138 17900833643354300099", "23184049 29 17978789335347779656", "23366157 5 17614562540903359257", "23419403 2 17053919521680356303", "23557571 272 18053084401405057392", "23559900 14 18273498962725668248", "23598288 3 17969235592803931314", "23728640 28 18410009948946155994", "3091708 16 9053916954107630227", "3380486 145 17055821908629307242", "352729 6 18340777042955143029", "3759504 43 18409448068365465364", "4015057 19 17274809273719110640", "43471831 8 18195801873762355049", "4409770 3 18335982081711288967", "465052 167 17824005487611882561", "532947 4 17979356352820379430", "58807428 26 18268158551926675161", "59025328 239 16548303915596092039", "59755656 520 18341614780573864985", "70251023 43 17686347868443297674", "7364860 26 17693090769413119825", "81228 2 18197489843053966787", "90525 40 18260266313460617016", "9981440 41 18263364677140592897" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46943, 10, -2 }, { 795, 10, -2 }, { 467, 10, -2 }, { 14, 10, -1 }, { 1447, 10, -2 }, { 724, 10, -2 }, { -8, 10, -2 }, { -35, 10, -1 }, { 19, 10, -2 }, { -526, 10, -2 }, { -2, 10, -1 }, { -24, 10, -2 }, { -9, 10, -2 }, { 17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 987816, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 271, 10, 0 } } } } }, 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 "2010.07.16" }, value ivec { 1, 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 { "22", "1 -0.08", "12 0.57", "13 -0.14", "14 0.27", "15 0.3", "16 0.3", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "3 -0.81", "4 -0.66", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.27", "6 0.27", "7 0.06", "8 0.14" } }, { 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 { 52, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 cation", "5 4 15 16 17 18 rings", "6 13 19 20 21 22 23 rings", "8 3 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }