PC-Compounds ::= { { id { id cid 60183761 }, 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, 74, 75, 76, 77, 78 }, element { f, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 40, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 35, 68, 34, 69, 36, 37, 34, 70, 35, 71, 72, 73, 38, 75, 39, 76, 40, 77, 40, 78 }, order { single, single, 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, single, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 11, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 47, 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, 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, 74, 75, 76, 77, 78 }, conformers { { x { { -87413, 10, -4 }, { 6829, 10, -4 }, { 17486, 10, -4 }, { 5148, 10, -4 }, { 5088, 10, -4 }, { -2906, 10, -3 }, { 34987, 10, -4 }, { -8897, 10, -4 }, { -5416, 10, -4 }, { 2285, 10, -4 }, { -16787, 10, -4 }, { -5393, 10, -4 }, { -11678, 10, -4 }, { 27097, 10, -4 }, { 16452, 10, -4 }, { 31847, 10, -4 }, { 12282, 10, -4 }, { 26056, 10, -4 }, { 42694, 10, -4 }, { 16754, 10, -4 }, { 44398, 10, -4 }, { 45, 10, -4 }, { -11277, 10, -4 }, { -40762, 10, -4 }, { -2896, 10, -3 }, { 33948, 10, -4 }, { 29982, 10, -4 }, { 51257, 10, -4 }, { 1158, 10, -3 }, { 54225, 10, -4 }, { -53228, 10, -4 }, { 61126, 10, -4 }, { 24691, 10, -4 }, { 62568, 10, -4 }, { 15482, 10, -4 }, { -61279, 10, -4 }, { -56728, 10, -4 }, { -72827, 10, -4 }, { -68277, 10, -4 }, { -76327, 10, -4 }, { -18024, 10, -4 }, { -3497, 10, -4 }, { 11256, 10, -4 }, { -516, 10, -4 }, { -14249, 10, -4 }, { -17895, 10, -4 }, { -13286, 10, -4 }, { -20666, 10, -4 }, { -13396, 10, -4 }, { -3275, 10, -4 }, { 21095, 10, -4 }, { 5403, 10, -4 }, { -805, 10, -3 }, { 7965, 10, -4 }, { -4398, 10, -4 }, { -1501, 10, -3 }, { -19841, 10, -4 }, { -42306, 10, -4 }, { -39338, 10, -4 }, { -36568, 10, -4 }, { -30732, 10, -4 }, { -19455, 10, -4 }, { 28285, 10, -4 }, { 29027, 10, -4 }, { 43994, 10, -4 }, { 50259, 10, -4 }, { 37183, 10, -4 }, { 4408, 10, -4 }, { 55412, 10, -4 }, { 67731, 10, -4 }, { 2776, 10, -3 }, { 70295, 10, -4 }, { 11349, 10, -4 }, { 8313, 10, -4 }, { -58733, 10, -4 }, { -50527, 10, -4 }, { -79107, 10, -4 }, { -71001, 10, -4 } }, y { { 1227, 10, -3 }, { -937, 10, -3 }, { 12473, 10, -4 }, { 46357, 10, -4 }, { 19065, 10, -4 }, { -11739, 10, -4 }, { 1693, 10, -3 }, { 8785, 10, -4 }, { -5898, 10, -4 }, { 1873, 10, -3 }, { -15466, 10, -4 }, { 24708, 10, -4 }, { 10478, 10, -4 }, { 8695, 10, -4 }, { 13465, 10, -4 }, { -4222, 10, -4 }, { -2222, 10, -3 }, { -15786, 10, -4 }, { -372, 10, -3 }, { -2419, 10, -3 }, { 9659, 10, -4 }, { 36299, 10, -4 }, { 13841, 10, -4 }, { -17012, 10, -4 }, { -16538, 10, -4 }, { 31391, 10, -4 }, { -18491, 10, -4 }, { -13364, 10, -4 }, { -35162, 10, -4 }, { 13907, 10, -4 }, { -9187, 10, -4 }, { -9272, 10, -4 }, { -29403, 10, -4 }, { 4167, 10, -4 }, { -37725, 10, -4 }, { -12957, 10, -4 }, { 1831, 10, -4 }, { -5712, 10, -4 }, { 9076, 10, -4 }, { 5305, 10, -4 }, { 11731, 10, -4 }, { -633, 10, -3 }, { 1632, 10, -3 }, { 28937, 10, -4 }, { -25855, 10, -4 }, { -15471, 10, -4 }, { 28676, 10, -4 }, { 5065, 10, -4 }, { 21023, 10, -4 }, { 6982, 10, -4 }, { -23431, 10, -4 }, { -30075, 10, -4 }, { 40765, 10, -4 }, { 33437, 10, -4 }, { 9829, 10, -4 }, { 5566, 10, -4 }, { 1787, 10, -3 }, { -27724, 10, -4 }, { -16293, 10, -4 }, { -11402, 10, -4 }, { -27345, 10, -4 }, { -14728, 10, -4 }, { 3418, 10, -3 }, { 35069, 10, -4 }, { 35684, 10, -4 }, { -23884, 10, -4 }, { -12101, 10, -4 }, { -41853, 10, -4 }, { 24345, 10, -4 }, { -16675, 10, -4 }, { -31402, 10, -4 }, { 7136, 10, -4 }, { -46244, 10, -4 }, { 53637, 10, -4 }, { -21569, 10, -4 }, { 4898, 10, -4 }, { -8654, 10, -4 }, { 1766, 10, -3 } }, z { { 297, 10, -4 }, { -14258, 10, -4 }, { 25433, 10, -4 }, { 15102, 10, -4 }, { 7008, 10, -4 }, { -4513, 10, -4 }, { -3134, 10, -4 }, { -11434, 10, -4 }, { -7697, 10, -4 }, { -7462, 10, -4 }, { -11351, 10, -4 }, { 15458, 10, -4 }, { -2645, 10, -3 }, { 4577, 10, -4 }, { 13195, 10, -4 }, { 2797, 10, -4 }, { -11351, 10, -4 }, { 9419, 10, -4 }, { -6481, 10, -4 }, { 2971, 10, -4 }, { -10031, 10, -4 }, { 23782, 10, -4 }, { 24365, 10, -4 }, { -11588, 10, -4 }, { 9335, 10, -4 }, { -3533, 10, -4 }, { 22631, 10, -4 }, { -12194, 10, -4 }, { 10078, 10, -4 }, { -19043, 10, -4 }, { -8414, 10, -4 }, { -2123, 10, -3 }, { 29494, 10, -4 }, { -24592, 10, -4 }, { 23227, 10, -4 }, { 2336, 10, -4 }, { -1622, 10, -3 }, { 5279, 10, -4 }, { -13279, 10, -4 }, { -2529, 10, -4 }, { -6121, 10, -4 }, { 3049, 10, -4 }, { -13179, 10, -4 }, { -10358, 10, -4 }, { -8938, 10, -4 }, { -22265, 10, -4 }, { 8956, 10, -4 }, { -29539, 10, -4 }, { -28886, 10, -4 }, { -32537, 10, -4 }, { -17765, 10, -4 }, { -14631, 10, -4 }, { 29663, 10, -4 }, { 30743, 10, -4 }, { 31833, 10, -4 }, { 18396, 10, -4 }, { 29901, 10, -4 }, { -9689, 10, -4 }, { -22463, 10, -4 }, { 15291, 10, -4 }, { 9975, 10, -4 }, { 14406, 10, -4 }, { -12447, 10, -4 }, { 5486, 10, -4 }, { -3907, 10, -4 }, { -9675, 10, -4 }, { 27701, 10, -4 }, { 5376, 10, -4 }, { -21748, 10, -4 }, { -25665, 10, -4 }, { 39717, 10, -4 }, { -31638, 10, -4 }, { 28546, 10, -4 }, { 20717, 10, -4 }, { 8454, 10, -4 }, { -24603, 10, -4 }, { 13636, 10, -4 }, { -19348, 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 "039654D100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1216712, 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 { 50837, 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 { "10165383 225 17676210195669071286", "10258939 38 16370999677198983151", "10675989 125 18339076107347740320", "11093857 5 17753332259685207275", "11578080 2 15146630631978226532", "11828532 37 14045450207523409151", "12013929 112 16916800518214274333", "12788726 201 18341611452243041411", "1361 2 17604154821659717788", "14068700 675 16558758901191755321", "14114211 68 17822022990780133510", "14400156 260 18342739593938579953", "15001296 14 17774428508257141305", "15183329 4 18341610400714635801", "15320295 40 11167667534107683687", "15439362 3 17900833952449702780", "16114785 44 15143519383491619980", "19319366 153 18334004008743068226", "21033648 29 17823700957102786646", "21792965 302 18412546535552638284", "21927370 108 17537133875852095162", "23559900 14 17488739116277874619", "24893992 56 18060138761573318511", "4340502 62 13334733552965141454", "513532 50 17774426304570127394", "57527306 92 17917705838286833768", "6086070 43 18060132194067215151" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78336, 10, -2 }, { 1604, 10, -2 }, { 411, 10, -2 }, { 276, 10, -2 }, { 3191, 10, -2 }, { 28, 10, -2 }, { -1, 10, 0 }, { 108, 10, -2 }, { 944, 10, -2 }, { -296, 10, -2 }, { -343, 10, -2 }, { -235, 10, -2 }, { 36, 10, -2 }, { -128, 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 { 1694835, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4323, 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, 26, 34, 12, 17, 48, 10, 41, 46, 47, 28, 21, 32, 45, 42, 16, 5, 24, 43, 36, 4, 49, 37, 2, 19, 38, 14, 35, 18, 44, 23, 33, 30, 50, 39, 9, 7, 40, 22, 31, 29, 27, 13, 25, 3, 15, 6, 11, 51, 20, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.56", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.68", "40 0.19", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "9 0.28" } }, { 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 { 72, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 35 rings", "6 19 21 28 30 32 34 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }