PC-Compounds ::= { { id { id cid 66899839 }, 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 }, element { f, o, o, o, o, o, n, n, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 27, 27, 27 }, aid2 { 15, 17, 20, 26, 27, 26, 8, 8, 11, 13, 36, 23, 10, 11, 28, 29, 12, 30, 31, 32, 33, 14, 34, 35, 15, 16, 37, 38, 39, 18, 19, 40, 18, 19, 41, 42, 22, 24, 22, 23, 26, 43, 25, 25, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 17494, 10, -4 }, { -9905, 10, -4 }, { -24505, 10, -4 }, { -42493, 10, -4 }, { -5773, 10, -3 }, { -65724, 10, -4 }, { 38651, 10, -4 }, { -56638, 10, -4 }, { 62047, 10, -4 }, { 7455, 10, -3 }, { 50046, 10, -4 }, { 86319, 10, -4 }, { 26487, 10, -4 }, { 98872, 10, -4 }, { 15962, 10, -4 }, { 2478, 10, -3 }, { 2026, 10, -4 }, { 3732, 10, -4 }, { 1255, 10, -3 }, { -21433, 10, -4 }, { -33832, 10, -4 }, { -22215, 10, -4 }, { -44669, 10, -4 }, { -3227, 10, -3 }, { -43887, 10, -4 }, { -34292, 10, -4 }, { -23924, 10, -4 }, { 64253, 10, -4 }, { 59481, 10, -4 }, { 72394, 10, -4 }, { 77212, 10, -4 }, { 47636, 10, -4 }, { 52819, 10, -4 }, { 88356, 10, -4 }, { 83792, 10, -4 }, { 39454, 10, -4 }, { 97276, 10, -4 }, { 107153, 10, -4 }, { 101858, 10, -4 }, { 32686, 10, -4 }, { -4216, 10, -4 }, { 11271, 10, -4 }, { -13928, 10, -4 }, { -31713, 10, -4 }, { -52251, 10, -4 }, { -22024, 10, -4 }, { -33245, 10, -4 }, { -15674, 10, -4 } }, y { { 1827, 10, -4 }, { 23735, 10, -4 }, { -24918, 10, -4 }, { -23706, 10, -4 }, { -9001, 10, -4 }, { -5056, 10, -4 }, { 1193, 10, -4 }, { -4095, 10, -4 }, { -5665, 10, -4 }, { -613, 10, -3 }, { 55, 10, -3 }, { -12511, 10, -4 }, { 6827, 10, -4 }, { -12636, 10, -4 }, { 7043, 10, -4 }, { 12288, 10, -4 }, { 18183, 10, -4 }, { 1272, 10, -3 }, { 17967, 10, -4 }, { 16785, 10, -4 }, { -3931, 10, -4 }, { 3061, 10, -4 }, { 2801, 10, -4 }, { 23518, 10, -4 }, { 16525, 10, -4 }, { -18263, 10, -4 }, { -39112, 10, -4 }, { 46, 10, -4 }, { -15829, 10, -4 }, { -11826, 10, -4 }, { 4051, 10, -4 }, { -5453, 10, -4 }, { 1063, 10, -3 }, { -6984, 10, -4 }, { -22789, 10, -4 }, { -2751, 10, -4 }, { -18344, 10, -4 }, { -17253, 10, -4 }, { -2466, 10, -4 }, { 12317, 10, -4 }, { 12943, 10, -4 }, { 22203, 10, -4 }, { -2239, 10, -4 }, { 34207, 10, -4 }, { 21911, 10, -4 }, { -41517, 10, -4 }, { -43722, 10, -4 }, { -42967, 10, -4 } }, z { { -2405, 10, -3 }, { 7972, 10, -4 }, { -379, 10, -4 }, { 13932, 10, -4 }, { -16724, 10, -4 }, { 3336, 10, -4 }, { -617, 10, -3 }, { -5243, 10, -4 }, { -4433, 10, -4 }, { 4407, 10, -4 }, { 2662, 10, -4 }, { -2978, 10, -4 }, { -2644, 10, -4 }, { 5598, 10, -4 }, { -11796, 10, -4 }, { 10078, 10, -4 }, { 4495, 10, -4 }, { -8225, 10, -4 }, { 13647, 10, -4 }, { 4715, 10, -4 }, { 3813, 10, -4 }, { 7083, 10, -4 }, { -183, 10, -3 }, { -926, 10, -4 }, { -42, 10, -2 }, { 6458, 10, -4 }, { 1403, 10, -4 }, { -13544, 10, -4 }, { -7687, 10, -4 }, { 13527, 10, -4 }, { 7499, 10, -4 }, { 11517, 10, -4 }, { 5979, 10, -4 }, { -12224, 10, -4 }, { -5831, 10, -4 }, { -15481, 10, -4 }, { 14802, 10, -4 }, { 13, 10, -3 }, { 8333, 10, -4 }, { 17522, 10, -4 }, { -15633, 10, -4 }, { 23571, 10, -4 }, { 11727, 10, -4 }, { -2793, 10, -4 }, { -859, 10, -3 }, { 11905, 10, -4 }, { -1995, 10, -4 }, { -4644, 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 "03FCCF7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 880862, 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 { 50827, 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 17775278371164612680", "10391435 84 18336258038145277738", "106641 1 16200425880251737188", "10674148 151 18413108334412139833", "11135609 99 18410294740170109238", "11315181 36 18187369826616285960", "11796584 16 18335986389584053186", "12202916 173 18060698390499285935", "12643181 29 18408321094595882258", "12760667 363 18272653454482544137", "12838863 1 18201430437352998679", "14849402 71 13613938047387547002", "15183329 4 14923943436632868528", "15439362 3 17542216862388551765", "15510800 12 18201170905010612790", "17492 89 17973730460889558571", "18603816 31 18130212835416609487", "19611394 137 18060419115299697832", "21307412 95 18336818797639199055", "21781051 124 17969236693323530883", "22224240 67 15697994133228591388", "23559900 14 18265892638988060041", "23576562 1 13335603305164482482", "3004659 81 18114178653269873504", "3009799 131 14634875237021253828", "3383291 50 18413110589143765331", "397830 11 18272079553238250688", "54039377 194 17822585987492385515", "559249 180 18259985951001690265", "5718773 13 18130781317546253543", "5758199 1 13686293570411067084", "59521270 166 18041275452811280660", "59682541 35 17632286875350663634", "5969126 39 16515682209591591108", "6138700 20 18412260658434168807", "9709674 26 18126841827893392393", "9862886 166 18412829083948516592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50907, 10, -2 }, { 2105, 10, -2 }, { 292, 10, -2 }, { 122, 10, -2 }, { 5225, 10, -2 }, { 22, 10, -1 }, { 36, 10, -2 }, { 1258, 10, -2 }, { 2, 10, -2 }, { -392, 10, -2 }, { -66, 10, -2 }, { -15, 10, -2 }, { -9, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1068685, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2893, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 69, 12, 50, 53, 2, 42, 71, 44, 7, 65, 67, 40, 37, 68, 52, 14, 22, 19, 51, 49, 32, 20, 61, 28, 21, 73, 57, 33, 25, 64, 3, 47, 58, 29, 72, 17, 59, 66, 62, 48, 56, 41, 26, 8, 23, 30, 5, 31, 70, 24, 27, 16, 38, 43, 4, 45, 10, 6, 39, 13, 54, 18, 55, 15, 46, 60, 63, 36, 11, 35, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "11 0.37", "13 0.1", "15 0.19", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.08", "21 0.09", "22 -0.15", "23 0.13", "24 -0.15", "25 -0.15", "26 0.63", "27 0.28", "3 -0.43", "36 0.4", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.52", "6 -0.52", "7 -0.87", "8 0.91" } }, { 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 { 1, 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 14 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 cation", "1 7 donor", "6 13 15 16 17 18 19 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 27, 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 } } }