PC-Compounds ::= { { id { id cid 54710829 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 8, 40, 9, 6, 9, 13, 5, 8, 9, 10, 27, 28, 7, 11, 8, 12, 14, 15, 19, 29, 20, 30, 31, 32, 33, 17, 34, 18, 35, 17, 18, 21, 36, 37, 20, 38, 39, 22, 23, 24, 41, 25, 42, 26, 43, 26, 44, 45 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -2516, 10, -3 }, { -12371, 10, -4 }, { -30006, 10, -4 }, { -18155, 10, -4 }, { -6879, 10, -4 }, { -38834, 10, -4 }, { -37243, 10, -4 }, { -26229, 10, -4 }, { -19905, 10, -4 }, { 6573, 10, -4 }, { -49227, 10, -4 }, { -46357, 10, -4 }, { -31762, 10, -4 }, { 15977, 10, -4 }, { 9671, 10, -4 }, { 31578, 10, -4 }, { 2848, 10, -3 }, { 22173, 10, -4 }, { -58029, 10, -4 }, { -56636, 10, -4 }, { 4455, 10, -3 }, { 55123, 10, -4 }, { 46484, 10, -4 }, { 67631, 10, -4 }, { 58991, 10, -4 }, { 69564, 10, -4 }, { -7615, 10, -4 }, { -7668, 10, -4 }, { -5081, 10, -3 }, { -45543, 10, -4 }, { -30584, 10, -4 }, { -41664, 10, -4 }, { -24314, 10, -4 }, { 13712, 10, -4 }, { 254, 10, -3 }, { 35696, 10, -4 }, { 24436, 10, -4 }, { -66001, 10, -4 }, { -63507, 10, -4 }, { -17229, 10, -4 }, { 53788, 10, -4 }, { 38349, 10, -4 }, { 75864, 10, -4 }, { 60498, 10, -4 }, { 79303, 10, -4 } }, y { { 2502, 10, -3 }, { -7451, 10, -4 }, { -12508, 10, -4 }, { 9139, 10, -4 }, { 17341, 10, -4 }, { -8337, 10, -4 }, { 4417, 10, -4 }, { 12997, 10, -4 }, { -4254, 10, -4 }, { 12393, 10, -4 }, { -16664, 10, -4 }, { 8617, 10, -4 }, { -25779, 10, -4 }, { 8325, 10, -4 }, { 11854, 10, -4 }, { 318, 10, -3 }, { 3719, 10, -4 }, { 7247, 10, -4 }, { -12398, 10, -4 }, { 267, 10, -4 }, { -1591, 10, -4 }, { 7379, 10, -4 }, { -15157, 10, -4 }, { 2783, 10, -4 }, { -19755, 10, -4 }, { -10784, 10, -4 }, { 17314, 10, -4 }, { 27951, 10, -4 }, { -26612, 10, -4 }, { 18471, 10, -4 }, { -33404, 10, -4 }, { -26437, 10, -4 }, { -2775, 10, -3 }, { 8689, 10, -4 }, { 15073, 10, -4 }, { 587, 10, -4 }, { 6914, 10, -4 }, { -18951, 10, -4 }, { 3682, 10, -4 }, { 29736, 10, -4 }, { 17988, 10, -4 }, { -22284, 10, -4 }, { 9766, 10, -4 }, { -30318, 10, -4 }, { -14364, 10, -4 } }, z { { -8468, 10, -4 }, { 23901, 10, -4 }, { 9713, 10, -4 }, { 8205, 10, -4 }, { 13922, 10, -4 }, { -76, 10, -3 }, { -6483, 10, -4 }, { -1789, 10, -4 }, { 14676, 10, -4 }, { 9486, 10, -4 }, { -5339, 10, -4 }, { -16358, 10, -4 }, { 15598, 10, -4 }, { 18953, 10, -4 }, { -4103, 10, -4 }, { 1237, 10, -4 }, { 14827, 10, -4 }, { -8227, 10, -4 }, { -15274, 10, -4 }, { -20737, 10, -4 }, { -3041, 10, -4 }, { -4562, 10, -4 }, { -5641, 10, -4 }, { -8687, 10, -4 }, { -9764, 10, -4 }, { -11287, 10, -4 }, { 24883, 10, -4 }, { 11305, 10, -4 }, { -1271, 10, -4 }, { -20893, 10, -4 }, { 7835, 10, -4 }, { 20216, 10, -4 }, { 2336, 10, -3 }, { 29575, 10, -4 }, { -11637, 10, -4 }, { 22336, 10, -4 }, { -18859, 10, -4 }, { -18655, 10, -4 }, { -28421, 10, -4 }, { -5497, 10, -4 }, { -2577, 10, -4 }, { -4504, 10, -4 }, { -9873, 10, -4 }, { -11789, 10, -4 }, { -14497, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342D22D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837313, 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 { 30471, 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 { "10 15 10807931570400127190", "10319926 262 11959742593642171808", "105312 117 15791454824443615659", "10554248 39 14345789445065189986", "10674148 151 18342732997575597153", "11796584 16 17987239920015959436", "12166972 35 17489300931779869561", "12422481 6 9655568613257971722", "12596602 18 15051729785856387082", "12633257 1 10807929401346469715", "12760667 363 17847061086567596351", "12788726 201 17459178612430943476", "12892183 10 12319469765683560856", "12954195 1 18340480076860057685", "13782708 43 17988918985487159518", "14341114 328 13182738216581826097", "14400156 350 16900754008937523593", "14849402 71 13398047856947459882", "14931854 50 17895461579990792639", "14950920 106 14620503562661444223", "15064986 266 18336281071221572481", "15183329 4 17749383750162420630", "15188451 53 15051726495641834797", "15575132 122 15647597970799125791", "16110190 28 9943515323973167618", "17349148 13 16487256599006394948", "17780758 139 14333408947851007509", "17870717 6 18260831501202554931", "1813 80 16630255787286801936", "18393751 57 8286197275735361905", "19377110 9 14333117611866872954", "19784866 240 17489586796629875009", "19841028 212 16127224862903729695", "19958102 18 18040996211513209278", "20028762 73 15554443024555871396", "20691028 202 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17488732505901297894" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51835, 10, -2 }, { 1669, 10, -2 }, { 209, 10, -2 }, { 192, 10, -2 }, { 1534, 10, -2 }, { 28, 10, -2 }, { -64, 10, -2 }, { 1102, 10, -2 }, { 783, 10, -2 }, { -8, 10, -2 }, { -22, 10, -2 }, { -248, 10, -2 }, { 1, 10, -1 }, { 88, 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 { 1151463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2758, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 19, 15, 22, 18, 11, 10, 17, 12, 3, 21, 4, 20, 2, 7, 13, 16, 8, 14, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.53", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.3", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "29 0.15", "3 -0.48", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.12", "40 0.45", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.28", "6 0.12", "7 0.03", "8 0.05", "9 0.62" } }, { 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 { 3, 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 { "6", "1 1 donor", "1 2 acceptor", "6 10 14 15 16 17 18 rings", "6 21 22 23 24 25 26 rings", "6 3 4 6 7 8 9 rings", "6 6 7 11 12 19 20 rings" } } }, count { heavy-atom 26, 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 3 } } }