PC-Compounds ::= { { id { id cid 15051736 }, 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, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 31, 31, 31, 33, 33, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 13, 17, 17, 26, 22, 29, 23, 32, 22, 24, 34, 26, 30, 38, 30, 39, 32, 34, 15, 16, 22, 18, 21, 32, 58, 59, 16, 17, 43, 18, 44, 19, 45, 46, 20, 23, 47, 21, 24, 25, 48, 49, 28, 27, 50, 31, 28, 30, 51, 33, 52, 53, 54, 55, 56, 57, 36, 37, 35, 60, 61, 62, 40, 63, 41, 64, 65, 66, 67, 68, 69, 70, 42, 71, 42, 72, 73 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 12, top 16, bottom 17, below 43, parity any, type tetrahedral }, tetrahedral { center 16, above 12, top 15, bottom 18, below 44, parity any, type tetrahedral }, tetrahedral { center 17, above 1, top 2, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 19, above 17, top 20, bottom 23, below 47, 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, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -31522, 10, -4 }, { -34749, 10, -4 }, { 1861, 10, -3 }, { -34957, 10, -4 }, { 7394, 10, -4 }, { 3923, 10, -4 }, { -45878, 10, -4 }, { 11017, 10, -4 }, { 27692, 10, -4 }, { -45172, 10, -4 }, { 25547, 10, -4 }, { -2487, 10, -4 }, { -21556, 10, -4 }, { -51828, 10, -4 }, { -16032, 10, -4 }, { -12228, 10, -4 }, { -24801, 10, -4 }, { -1667, 10, -3 }, { -17089, 10, -4 }, { -9184, 10, -4 }, { -11748, 10, -4 }, { 7779, 10, -4 }, { -26384, 10, -4 }, { 883, 10, -4 }, { -4211, 10, -4 }, { -44709, 10, -4 }, { 5707, 10, -4 }, { 8254, 10, -4 }, { 30093, 10, -4 }, { 13649, 10, -4 }, { -54321, 10, -4 }, { -44077, 10, -4 }, { 41, 10, -1 }, { 17097, 10, -4 }, { 1944, 10, -3 }, { 50156, 10, -4 }, { 41981, 10, -4 }, { 14158, 10, -4 }, { 3153, 10, -3 }, { 60295, 10, -4 }, { 52119, 10, -4 }, { 61275, 10, -4 }, { -17366, 10, -4 }, { -11225, 10, -4 }, { -8605, 10, -4 }, { -2494, 10, -3 }, { -1015, 10, -3 }, { -3227, 10, -3 }, { -20691, 10, -4 }, { -6159, 10, -4 }, { 15936, 10, -4 }, { 33468, 10, -4 }, { 27459, 10, -4 }, { 10476, 10, -4 }, { -58727, 10, -4 }, { -62348, 10, -4 }, { -49153, 10, -4 }, { -59082, 10, -4 }, { -50535, 10, -4 }, { 17234, 10, -4 }, { 29934, 10, -4 }, { 1317, 10, -3 }, { 49476, 10, -4 }, { 34884, 10, -4 }, { 24717, 10, -4 }, { 7835, 10, -4 }, { 12224, 10, -4 }, { 2937, 10, -3 }, { 42312, 10, -4 }, { 26493, 10, -4 }, { 67415, 10, -4 }, { 5287, 10, -3 }, { 6916, 10, -3 } }, y { { -3436, 10, -4 }, { -20979, 10, -4 }, { -22637, 10, -4 }, { 10659, 10, -4 }, { -39293, 10, -4 }, { 10025, 10, -4 }, { -22588, 10, -4 }, { 5039, 10, -3 }, { 35065, 10, -4 }, { 1521, 10, -3 }, { 4536, 10, -4 }, { -18744, 10, -4 }, { 3397, 10, -4 }, { 25769, 10, -4 }, { -22185, 10, -4 }, { -18235, 10, -4 }, { -12681, 10, -4 }, { -4835, 10, -4 }, { -4511, 10, -4 }, { 6916, 10, -4 }, { 10549, 10, -4 }, { -27989, 10, -4 }, { 1405, 10, -4 }, { 13538, 10, -4 }, { 20747, 10, -4 }, { -25197, 10, -4 }, { 27333, 10, -4 }, { 2373, 10, -3 }, { -3113, 10, -3 }, { 38208, 10, -4 }, { -33734, 10, -4 }, { 17045, 10, -4 }, { -23791, 10, -4 }, { 5496, 10, -4 }, { 1895, 10, -4 }, { -1608, 10, -3 }, { -24673, 10, -4 }, { 62081, 10, -4 }, { 25963, 10, -4 }, { -9255, 10, -4 }, { -17846, 10, -4 }, { -10137, 10, -4 }, { -32666, 10, -4 }, { -25758, 10, -4 }, { 1, 10, -3 }, { -6378, 10, -4 }, { -11381, 10, -4 }, { -6525, 10, -4 }, { 6474, 10, -4 }, { 23541, 10, -4 }, { 28984, 10, -4 }, { -33986, 10, -4 }, { -40294, 10, -4 }, { 39674, 10, -4 }, { -27927, 10, -4 }, { -37057, 10, -4 }, { -42539, 10, -4 }, { 31312, 10, -4 }, { 26941, 10, -4 }, { 10495, 10, -4 }, { -841, 10, -4 }, { -663, 10, -3 }, { -15289, 10, -4 }, { -30612, 10, -4 }, { 62088, 10, -4 }, { 62733, 10, -4 }, { 70805, 10, -4 }, { 30149, 10, -4 }, { 24316, 10, -4 }, { 16329, 10, -4 }, { -3241, 10, -4 }, { -18515, 10, -4 }, { -4813, 10, -4 } }, z { { -10651, 10, -4 }, { 4288, 10, -4 }, { -6729, 10, -4 }, { 13502, 10, -4 }, { -17885, 10, -4 }, { 22735, 10, -4 }, { -15891, 10, -4 }, { -8506, 10, -4 }, { -15428, 10, -4 }, { 33626, 10, -4 }, { 15648, 10, -4 }, { -13317, 10, -4 }, { -17836, 10, -4 }, { 14314, 10, -4 }, { -9932, 10, -4 }, { -23781, 10, -4 }, { -1816, 10, -4 }, { -28952, 10, -4 }, { 9079, 10, -4 }, { 2756, 10, -4 }, { -10635, 10, -4 }, { -13122, 10, -4 }, { 19813, 10, -4 }, { 9917, 10, -4 }, { -16584, 10, -4 }, { -3994, 10, -4 }, { -9316, 10, -4 }, { 39, 10, -2 }, { -5732, 10, -4 }, { -15731, 10, -4 }, { 371, 10, -3 }, { 21548, 10, -4 }, { 1502, 10, -4 }, { 24449, 10, -4 }, { 3882, 10, -3 }, { -566, 10, -3 }, { 15388, 10, -4 }, { -15963, 10, -4 }, { -25656, 10, -4 }, { 1062, 10, -4 }, { 22111, 10, -4 }, { 14948, 10, -4 }, { -756, 10, -3 }, { -31478, 10, -4 }, { -34574, 10, -4 }, { -35983, 10, -4 }, { 14109, 10, -4 }, { 24572, 10, -4 }, { 27683, 10, -4 }, { -26915, 10, -4 }, { 9534, 10, -4 }, { -15772, 10, -4 }, { -306, 10, -4 }, { -26145, 10, -4 }, { 11853, 10, -4 }, { -2935, 10, -4 }, { 7608, 10, -4 }, { 18739, 10, -4 }, { 4321, 10, -4 }, { 45194, 10, -4 }, { 40218, 10, -4 }, { 41541, 10, -4 }, { -16477, 10, -4 }, { 21085, 10, -4 }, { -18824, 10, -4 }, { -24867, 10, -4 }, { -9664, 10, -4 }, { -35532, 10, -4 }, { -2488, 10, -3 }, { -24443, 10, -4 }, { -4513, 10, -4 }, { 32925, 10, -4 }, { 20185, 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 "00E5ABD800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1431143, 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 { 56906, 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 { "12128747 34 17417800687210795761", "12156800 1 15982055169751448458", "12422481 6 18197223542212439808", "12857493 111 18336530674068984645", "12977781 61 16881607581702659027", "13383661 66 16455472178991077746", "133893 2 18189066441771899551", "14394314 77 18337968852410972908", "14400156 266 18202290182240740111", "14840074 17 18339930320839817790", "15840311 113 17127903336127154377", "16114785 44 17910091530737927600", "19319366 153 17545886383007248213", "20642791 178 18341346538586448791", "469060 322 18409731721033636962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78483, 10, -2 }, { 1049, 10, -2 }, { 606, 10, -2 }, { 328, 10, -2 }, { 368, 10, -2 }, { 789, 10, -2 }, { 179, 10, -2 }, { -822, 10, -2 }, { 53, 10, -1 }, { 204, 10, -2 }, { -406, 10, -2 }, { -51, 10, -2 }, { 83, 10, -2 }, { -353, 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 { 1691655, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4261, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 36, 69, 38, 48, 43, 21, 17, 37, 68, 66, 40, 28, 44, 73, 23, 24, 26, 55, 46, 30, 51, 2, 62, 12, 41, 42, 27, 39, 34, 50, 18, 20, 35, 9, 52, 65, 74, 49, 61, 6, 11, 3, 58, 57, 71, 47, 59, 15, 25, 67, 13, 31, 22, 63, 72, 4, 8, 60, 14, 10, 5, 45, 7, 19, 29, 53, 56, 32, 70, 33, 54, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.26", "10 -0.57", "11 -0.57", "12 -0.36", "13 -0.49", "14 -0.8", "15 -0.05", "16 -0.05", "17 0.65", "18 0.46", "19 0.14", "2 -0.43", "20 -0.14", "21 0.1", "22 0.78", "23 0.28", "24 0.08", "25 -0.15", "26 0.66", "27 -0.14", "28 -0.15", "29 0.42", "3 -0.43", "30 0.7", "31 0.06", "32 0.78", "33 -0.14", "34 0.66", "35 0.06", "36 -0.15", "37 -0.15", "38 0.28", "39 0.28", "4 -0.43", "40 -0.15", "41 -0.15", "42 -0.15", "43 0.1", "44 0.1", "5 -0.57", "50 0.15", "51 0.15", "58 0.37", "59 0.37", "6 -0.23", "63 0.15", "64 0.15", "7 -0.57", "71 0.15", "72 0.15", "73 0.15", "8 -0.56", "9 -0.56" } }, { 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 { 148, 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 14 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 1 13 17 19 20 21 rings", "6 20 21 24 25 27 28 rings", "6 33 36 37 40 41 42 rings", "7 1 12 13 15 16 17 18 rings" } } }, count { heavy-atom 42, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }