PC-Compounds ::= { { id { id cid 67195398 }, 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, 66 }, element { f, f, f, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 36 }, aid2 { 33, 34, 35, 13, 47, 20, 9, 12, 14, 14, 19, 18, 20, 25, 10, 13, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 15, 16, 46, 18, 21, 20, 22, 23, 24, 19, 48, 26, 27, 28, 29, 49, 50, 51, 52, 53, 54, 55, 56, 57, 30, 31, 32, 58, 34, 59, 33, 60, 35, 61, 62, 63, 64, 35, 65, 36, 36, 66 }, order { single, single, single, single, single, double, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 37, parity any, 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, 66 }, conformers { { x { { -60871, 10, -4 }, { -45581, 10, -4 }, { -26856, 10, -4 }, { 54666, 10, -4 }, { -3051, 10, -4 }, { 48458, 10, -4 }, { 32423, 10, -4 }, { -4696, 10, -4 }, { 60044, 10, -4 }, { 71506, 10, -4 }, { 6774, 10, -3 }, { 52568, 10, -4 }, { 62662, 10, -4 }, { 35252, 10, -4 }, { 25681, 10, -4 }, { 1235, 10, -3 }, { -24578, 10, -4 }, { 9044, 10, -4 }, { 19358, 10, -4 }, { -985, 10, -3 }, { 2151, 10, -4 }, { -34809, 10, -4 }, { -27738, 10, -4 }, { -25527, 10, -4 }, { -12468, 10, -4 }, { -3828, 10, -4 }, { -1669, 10, -4 }, { -35561, 10, -4 }, { -43361, 10, -4 }, { -13624, 10, -4 }, { 7, 10, -4 }, { -11464, 10, -4 }, { -52663, 10, -4 }, { -44861, 10, -4 }, { -17442, 10, -4 }, { -53414, 10, -4 }, { 58666, 10, -4 }, { 81396, 10, -4 }, { 71582, 10, -4 }, { 70431, 10, -4 }, { 72681, 10, -4 }, { 50023, 10, -4 }, { 48127, 10, -4 }, { 73106, 10, -4 }, { 60297, 10, -4 }, { 28076, 10, -4 }, { 5653, 10, -3 }, { 17473, 10, -4 }, { -21499, 10, -4 }, { -38209, 10, -4 }, { -25857, 10, -4 }, { -17058, 10, -4 }, { -25842, 10, -4 }, { -34641, 10, -4 }, { -19619, 10, -4 }, { -571, 10, -3 }, { -17553, 10, -4 }, { 2983, 10, -4 }, { -28893, 10, -4 }, { -4323, 10, -3 }, { -18405, 10, -4 }, { -562, 10, -3 }, { -2101, 10, -4 }, { 10621, 10, -4 }, { -14417, 10, -4 }, { -60649, 10, -4 } }, y { { 686, 10, -4 }, { 10008, 10, -4 }, { 45257, 10, -4 }, { -26101, 10, -4 }, { -26247, 10, -4 }, { 3007, 10, -4 }, { -13752, 10, -4 }, { -12063, 10, -4 }, { -5756, 10, -4 }, { 4172, 10, -4 }, { 16133, 10, -4 }, { 16845, 10, -4 }, { -14447, 10, -4 }, { -73, 10, -3 }, { 9255, 10, -4 }, { 5641, 10, -4 }, { -26514, 10, -4 }, { -7657, 10, -4 }, { -16885, 10, -4 }, { -21595, 10, -4 }, { 15914, 10, -4 }, { -15135, 10, -4 }, { -36147, 10, -4 }, { -35186, 10, -4 }, { -6342, 10, -4 }, { 19144, 10, -4 }, { 22598, 10, -4 }, { -7586, 10, -4 }, { -12342, 10, -4 }, { 29059, 10, -4 }, { 12198, 10, -4 }, { 32515, 10, -4 }, { -2, 10, -1 }, { 2758, 10, -4 }, { 35744, 10, -4 }, { 555, 10, -3 }, { -11971, 10, -4 }, { 17, 10, -3 }, { 7175, 10, -4 }, { 14254, 10, -4 }, { 25363, 10, -4 }, { 23205, 10, -4 }, { 20974, 10, -4 }, { -17714, 10, -4 }, { -9265, 10, -4 }, { 19679, 10, -4 }, { -31491, 10, -4 }, { -27406, 10, -4 }, { -4516, 10, -3 }, { -39421, 10, -4 }, { -31682, 10, -4 }, { -42146, 10, -4 }, { -30035, 10, -4 }, { -41311, 10, -4 }, { 931, 10, -4 }, { -1483, 10, -4 }, { -13859, 10, -4 }, { 20357, 10, -4 }, { -9415, 10, -4 }, { -17962, 10, -4 }, { 31698, 10, -4 }, { 16044, 10, -4 }, { 1479, 10, -4 }, { 13718, 10, -4 }, { 37743, 10, -4 }, { 13606, 10, -4 } }, z { { 18798, 10, -4 }, { -25048, 10, -4 }, { 929, 10, -4 }, { -8176, 10, -4 }, { -10758, 10, -4 }, { 1026, 10, -4 }, { 4913, 10, -4 }, { 7513, 10, -4 }, { 3199, 10, -4 }, { 5633, 10, -4 }, { -2952, 10, -4 }, { -1479, 10, -4 }, { -9093, 10, -4 }, { 2636, 10, -4 }, { 1796, 10, -4 }, { 3397, 10, -4 }, { 9, 10, -3 }, { 5755, 10, -4 }, { 6417, 10, -4 }, { -1501, 10, -4 }, { 2561, 10, -4 }, { -1058, 10, -4 }, { -1171, 10, -3 }, { 12875, 10, -4 }, { 18588, 10, -4 }, { -9623, 10, -4 }, { 14193, 10, -4 }, { -12763, 10, -4 }, { 9603, 10, -4 }, { -10171, 10, -4 }, { -22295, 10, -4 }, { 13644, 10, -4 }, { 8558, 10, -4 }, { -13807, 10, -4 }, { 1461, 10, -4 }, { -3147, 10, -4 }, { 12134, 10, -4 }, { 3221, 10, -4 }, { 16188, 10, -4 }, { -13414, 10, -4 }, { 212, 10, -4 }, { 7085, 10, -4 }, { -10603, 10, -4 }, { -9403, 10, -4 }, { -18446, 10, -4 }, { -17, 10, -4 }, { -16051, 10, -4 }, { 8334, 10, -4 }, { -11185, 10, -4 }, { -11522, 10, -4 }, { -2154, 10, -3 }, { 13387, 10, -4 }, { 22427, 10, -4 }, { 1264, 10, -3 }, { 14737, 10, -4 }, { 25691, 10, -4 }, { 24426, 10, -4 }, { 23764, 10, -4 }, { -21139, 10, -4 }, { 1887, 10, -3 }, { -19566, 10, -4 }, { -30875, 10, -4 }, { -21661, 10, -4 }, { -24505, 10, -4 }, { 22692, 10, -4 }, { -3958, 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 "0401520600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 148755, 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 { 45671, 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 { "10290309 65 18114739335465400947", "11513181 2 18057035805666859095", "12156800 1 16119696219115273437", "12522641 33 17759522171897565725", "12788726 201 18340756049086454537", "13947920 24 17823399540335062317", "14004853 49 17978541679245102273", "14068700 675 18264486355569369500", "14394314 77 18340773650717865881", "14840074 17 18410019844181248466", "14931854 50 18265029385511731013", "14955137 171 18264219169732360523", "15183329 4 18342736330011373574", "15274700 242 17969496022393380801", "15276724 80 18412548678402799510", "15361156 5 18337965584003787158", "15849732 13 18411989078835326491", "16110190 28 18336551615611762903", "17980427 23 16414373306074705953", "18336668 15 18040998500904494509", "18603816 31 16414905375704412294", "19311894 1 18339077210980340171", "19958102 18 18336543799072218262", "20775438 99 16975001229169120599", "21133410 38 17770790005924034937", "21236236 1 18341050714082116128", "23559900 14 18341323509299180416", "2818148 4 17463144770727578991", "3380486 145 18339093699417422235", "350125 39 18410293649238360184", "469060 322 16660934278792938549", "504579 68 18187940504043821124", "57527358 35 15337972348253608017", "6009941 240 17313103077211925339", "7226269 152 18408318903982797321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69236, 10, -2 }, { 1438, 10, -2 }, { 433, 10, -2 }, { 158, 10, -2 }, { 2018, 10, -2 }, { 139, 10, -2 }, { -33, 10, -2 }, { -225, 10, -2 }, { -63, 10, -2 }, { -321, 10, -2 }, { -3, 10, -2 }, { -176, 10, -2 }, { 2, 10, -1 }, { 58, 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 { 1502821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3823, 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, 67, 55, 81, 64, 31, 62, 57, 80, 51, 14, 68, 28, 83, 53, 40, 42, 33, 58, 85, 12, 61, 25, 5, 73, 63, 71, 59, 74, 72, 50, 45, 3, 76, 32, 78, 65, 17, 46, 13, 66, 24, 52, 23, 75, 82, 18, 37, 56, 34, 70, 86, 29, 77, 84, 6, 9, 60, 49, 79, 38, 87, 69, 21, 41, 36, 4, 7, 35, 48, 26, 16, 54, 19, 11, 30, 15, 8, 10, 22, 39, 2, 20, 27, 44, 43, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "12 0.37", "13 0.28", "14 0.41", "15 -0.15", "17 0.2", "18 0.12", "19 0.16", "2 -0.19", "20 0.57", "22 -0.14", "25 0.3", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.15", "31 0.14", "32 -0.15", "33 0.19", "34 0.19", "35 0.19", "36 -0.15", "4 -0.68", "46 0.15", "47 0.4", "48 0.15", "5 -0.57", "58 0.15", "59 0.15", "6 -0.84", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "7 -0.62", "8 -0.48", "9 0.37" } }, { 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 { 8, 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 { "9", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "3 17 23 24 hydrophobe", "3 6 7 14 cation", "5 6 9 10 11 12 rings", "6 21 26 27 30 32 35 rings", "6 22 28 29 33 34 36 rings", "6 7 14 15 16 18 19 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }