PC-Compounds ::= { { id { id cid 53245611 }, 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 }, element { f, 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, 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, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 28, 17, 30, 6, 10, 11, 5, 9, 12, 7, 13, 9, 14, 9, 10, 12, 31, 15, 32, 33, 16, 17, 34, 18, 35, 19, 20, 21, 22, 18, 36, 26, 37, 27, 38, 24, 39, 25, 40, 24, 25, 29, 41, 42, 28, 43, 28, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, 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, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 40899, 10, -4 }, { 49594, 10, -4 }, { 6626, 10, -4 }, { -1277, 10, -3 }, { -26409, 10, -4 }, { 14796, 10, -4 }, { 8985, 10, -4 }, { -13258, 10, -4 }, { -5379, 10, -4 }, { -6997, 10, -4 }, { 12905, 10, -4 }, { -2665, 10, -3 }, { 28615, 10, -4 }, { 1652, 10, -3 }, { 20376, 10, -4 }, { -38658, 10, -4 }, { 36205, 10, -4 }, { 30182, 10, -4 }, { 34058, 10, -4 }, { 13629, 10, -4 }, { -39691, 10, -4 }, { -4908, 10, -3 }, { -61568, 10, -4 }, { -51146, 10, -4 }, { -60535, 10, -4 }, { 40992, 10, -4 }, { 20562, 10, -4 }, { 34244, 10, -4 }, { -73815, 10, -4 }, { 56768, 10, -4 }, { -12148, 10, -4 }, { 19251, 10, -4 }, { 5321, 10, -4 }, { 33888, 10, -4 }, { 11928, 10, -4 }, { 35523, 10, -4 }, { 39456, 10, -4 }, { 2957, 10, -4 }, { -32061, 10, -4 }, { -48444, 10, -4 }, { -5188, 10, -3 }, { -68576, 10, -4 }, { 51634, 10, -4 }, { 15309, 10, -4 }, { -72553, 10, -4 }, { -82629, 10, -4 }, { -75871, 10, -4 }, { 6725, 10, -3 }, { 56504, 10, -4 }, { 53339, 10, -4 } }, y { { 45703, 10, -4 }, { -21832, 10, -4 }, { 901, 10, -4 }, { -28521, 10, -4 }, { -23457, 10, -4 }, { -9871, 10, -4 }, { -20588, 10, -4 }, { -8939, 10, -4 }, { -20091, 10, -4 }, { 788, 10, -4 }, { 11864, 10, -4 }, { -12283, 10, -4 }, { -10601, 10, -4 }, { -31413, 10, -4 }, { 20899, 10, -4 }, { -4292, 10, -4 }, { -21429, 10, -4 }, { -31786, 10, -4 }, { 22991, 10, -4 }, { 27185, 10, -4 }, { 3402, 10, -4 }, { -4372, 10, -4 }, { 10934, 10, -4 }, { 11015, 10, -4 }, { 324, 10, -3 }, { 31372, 10, -4 }, { 35566, 10, -4 }, { 37659, 10, -4 }, { 19076, 10, -4 }, { -33119, 10, -4 }, { 9589, 10, -4 }, { 8123, 10, -4 }, { 17956, 10, -4 }, { -3173, 10, -4 }, { -39541, 10, -4 }, { -4042, 10, -3 }, { 18375, 10, -4 }, { 25793, 10, -4 }, { 3328, 10, -4 }, { -10262, 10, -4 }, { 16893, 10, -4 }, { 3117, 10, -4 }, { 33043, 10, -4 }, { 40482, 10, -4 }, { 29122, 10, -4 }, { 14464, 10, -4 }, { 19942, 10, -4 }, { -31799, 10, -4 }, { -33578, 10, -4 }, { -4243, 10, -3 } }, z { { -18099, 10, -4 }, { 5729, 10, -4 }, { 9846, 10, -4 }, { -11173, 10, -4 }, { -11013, 10, -4 }, { 5427, 10, -4 }, { -1832, 10, -4 }, { 558, 10, -4 }, { -4499, 10, -4 }, { 7134, 10, -4 }, { 17171, 10, -4 }, { -4122, 10, -4 }, { 783, 10, -3 }, { -6449, 10, -4 }, { 7756, 10, -4 }, { -1689, 10, -4 }, { 3237, 10, -4 }, { -3872, 10, -4 }, { 9488, 10, -4 }, { -2709, 10, -4 }, { 9899, 10, -4 }, { -10959, 10, -4 }, { 2948, 10, -4 }, { 12219, 10, -4 }, { -8641, 10, -4 }, { 757, 10, -4 }, { -11441, 10, -4 }, { -9708, 10, -4 }, { 5433, 10, -4 }, { 773, 10, -4 }, { 10759, 10, -4 }, { 25305, 10, -4 }, { 22289, 10, -4 }, { 13665, 10, -4 }, { -12001, 10, -4 }, { -7686, 10, -4 }, { 17708, 10, -4 }, { -417, 10, -3 }, { 17604, 10, -4 }, { -20072, 10, -4 }, { 21331, 10, -4 }, { -15951, 10, -4 }, { 213, 10, -3 }, { -19575, 10, -4 }, { 1277, 10, -4 }, { 848, 10, -4 }, { 16157, 10, -4 }, { 3652, 10, -4 }, { -10167, 10, -4 }, { 5413, 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 "032C76AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123528, 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 { 4701, 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 { "10050765 1 18339079406146335219", "102385 1 18192432098362893106", "10483366 6 18337404798777037372", "10675989 125 18336832004579783676", "10688039 33 18120937196658878546", "10763959 59 18263635170392173757", "10937287 8 17977948208784187132", "11227688 84 17191209250688331694", "11445158 3 18340200808884485103", "11578080 2 16879095081552340322", "12422481 6 17896298350920359796", "13540713 5 18200018668480342343", "13590594 115 18264209097580429104", "13617811 41 18124610695468182694", "14020679 6 18186523189525218643", "14117953 113 18129381501900392134", "14713325 29 17539697214811311794", "14790565 3 17977386354131997676", "15064981 194 18202849847382910149", "15082195 135 18123167242626318151", "15163728 17 18119537771337583116", "15198563 99 17977110050896584588", "15439362 3 18336548317441240200", "167882 2 18409734001449644360", "18336668 15 18130222627841375665", "18785283 64 18408606971745077635", "20567600 9 18339648935403793132", "20612939 158 18413384328799070363", "20642791 178 18339919432929385258", "21033648 144 18334848442631594815", "21033648 29 17168134617111202493", "21298829 104 18341608274405618392", "21641784 216 18050021999887477078", "23366157 5 18262506113526392258", "23559900 14 18272639152220758867", "244849 19 17605013531360607737", "245318 6 18337116773421357637", "24771293 8 18129642163681630314", "24771750 20 18265628734938465374", "3103668 31 17760088415266996284", "3178227 256 18268440053412070995", "335352 9 18130500834285306551", "350125 39 18270678667322365489", "397830 11 18114194064472160817", "4058900 60 18116146864961917290", "46194498 28 18334853892660496781", "474 4 18262791986417056681", "5081480 168 18409165472186175796", "513532 50 17489870457781960268", "57724786 102 18408323277008928649", "6034566 193 17899986228947243957" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5893, 10, -1 }, { 1371, 10, -2 }, { 539, 10, -2 }, { 127, 10, -2 }, { 2108, 10, -2 }, { 329, 10, -2 }, { 4, 10, -2 }, { 33, 10, -1 }, { -42, 10, -2 }, { -1052, 10, -2 }, { 233, 10, -2 }, { -4, 10, -2 }, { 72, 10, -2 }, { -228, 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 { 1317346, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 316, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 4, 7, 9, 6, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 -0.05", "11 0.51", "12 0.35", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.09", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "29 0.14", "3 -0.57", "30 0.28", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.45", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.45", "6 0.1", "7 0.09", "8 0.03", "9 0.35" } }, { 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 { 4, 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 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 acceptor", "5 4 5 8 9 12 rings", "6 15 19 20 26 27 28 rings", "6 16 21 22 23 24 25 rings", "6 3 6 7 8 9 10 rings", "6 6 7 13 14 17 18 rings" } } }, count { heavy-atom 30, 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 } } }