PC-Compounds ::= { { id { id cid 70649953 }, 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 }, element { 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, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30 }, aid2 { 12, 16, 14, 18, 23, 31, 8, 8, 17, 23, 45, 22, 31, 57, 58, 12, 13, 32, 33, 14, 15, 34, 35, 36, 37, 26, 38, 39, 40, 41, 27, 42, 43, 17, 21, 24, 20, 22, 20, 23, 28, 44, 25, 46, 30, 29, 47, 29, 31, 48, 49, 50, 51, 52, 53, 30, 54, 55, 56 }, order { single, single, single, single, double, double, 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, double, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 21133, 10, -4 }, { -37562, 10, -4 }, { 8971, 10, -4 }, { 71196, 10, -4 }, { -58296, 10, -4 }, { -59678, 10, -4 }, { 1062, 10, -3 }, { -52941, 10, -4 }, { 74587, 10, -4 }, { 8351, 10, -4 }, { -42196, 10, -4 }, { 21944, 10, -4 }, { 8455, 10, -4 }, { -34151, 10, -4 }, { -38914, 10, -4 }, { 295, 10, -2 }, { 24403, 10, -4 }, { -3139, 10, -3 }, { -10924, 10, -4 }, { -17475, 10, -4 }, { 43288, 10, -4 }, { -38752, 10, -4 }, { 3902, 10, -4 }, { 33094, 10, -4 }, { 5198, 10, -3 }, { -5248, 10, -4 }, { -46649, 10, -4 }, { -18286, 10, -4 }, { 46882, 10, -4 }, { -322, 10, -2 }, { 66356, 10, -4 }, { 5398, 10, -4 }, { 791, 10, -4 }, { -52907, 10, -4 }, { -40171, 10, -4 }, { 24857, 10, -4 }, { 29507, 10, -4 }, { 11538, 10, -4 }, { 15771, 10, -4 }, { -23467, 10, -4 }, { -36454, 10, -4 }, { -41321, 10, -4 }, { -28177, 10, -4 }, { -12016, 10, -4 }, { 5133, 10, -4 }, { 47176, 10, -4 }, { 29975, 10, -4 }, { -847, 10, -3 }, { -4964, 10, -4 }, { -12749, 10, -4 }, { -57443, 10, -4 }, { -44173, 10, -4 }, { -44186, 10, -4 }, { -13376, 10, -4 }, { 53038, 10, -4 }, { -37807, 10, -4 }, { 71511, 10, -4 }, { 84661, 10, -4 } }, y { { -14417, 10, -4 }, { -2697, 10, -4 }, { 33508, 10, -4 }, { -8892, 10, -4 }, { 17751, 10, -4 }, { 22374, 10, -4 }, { 10762, 10, -4 }, { 20265, 10, -4 }, { 12863, 10, -4 }, { -32858, 10, -4 }, { -25731, 10, -4 }, { -26011, 10, -4 }, { -45356, 10, -4 }, { -13424, 10, -4 }, { -37692, 10, -4 }, { -4027, 10, -4 }, { 8505, 10, -4 }, { 9264, 10, -4 }, { 22024, 10, -4 }, { 9907, 10, -4 }, { -6126, 10, -4 }, { 20738, 10, -4 }, { 2271, 10, -3 }, { 18938, 10, -4 }, { 4306, 10, -4 }, { -51921, 10, -4 }, { -50075, 10, -4 }, { 33498, 10, -4 }, { 16837, 10, -4 }, { 32855, 10, -4 }, { 2123, 10, -4 }, { -35412, 10, -4 }, { -25768, 10, -4 }, { -23413, 10, -4 }, { -28153, 10, -4 }, { -23366, 10, -4 }, { -32768, 10, -4 }, { -4274, 10, -3 }, { -52549, 10, -4 }, { -15751, 10, -4 }, { -10558, 10, -4 }, { -35336, 10, -4 }, { -39837, 10, -4 }, { 982, 10, -4 }, { 2671, 10, -4 }, { -159, 10, -2 }, { 28898, 10, -4 }, { -55028, 10, -4 }, { -60804, 10, -4 }, { -45056, 10, -4 }, { -48359, 10, -4 }, { -58507, 10, -4 }, { -52902, 10, -4 }, { 43026, 10, -4 }, { 25367, 10, -4 }, { 41877, 10, -4 }, { 22138, 10, -4 }, { 11613, 10, -4 } }, z { { -7402, 10, -4 }, { 5074, 10, -4 }, { 5118, 10, -4 }, { -4609, 10, -4 }, { -11925, 10, -4 }, { 9491, 10, -4 }, { -596, 10, -4 }, { -871, 10, -4 }, { 18, 10, -2 }, { 957, 10, -4 }, { 264, 10, -4 }, { 771, 10, -4 }, { 9713, 10, -4 }, { -3675, 10, -4 }, { -8625, 10, -4 }, { -4243, 10, -4 }, { -847, 10, -4 }, { 2893, 10, -4 }, { 145, 10, -3 }, { 3645, 10, -4 }, { -4447, 10, -4 }, { -58, 10, -4 }, { 227, 10, -3 }, { 2346, 10, -4 }, { -1252, 10, -4 }, { 10217, 10, -4 }, { -4384, 10, -4 }, { -15, 10, -2 }, { 2145, 10, -4 }, { -2255, 10, -4 }, { -1463, 10, -4 }, { -9297, 10, -4 }, { 4565, 10, -4 }, { -271, 10, -4 }, { 10773, 10, -4 }, { 1102, 10, -3 }, { -3386, 10, -4 }, { 19902, 10, -4 }, { 5854, 10, -4 }, { -2966, 10, -4 }, { -14009, 10, -4 }, { -19057, 10, -4 }, { -8194, 10, -4 }, { 6553, 10, -4 }, { -3367, 10, -4 }, { -7196, 10, -4 }, { 5135, 10, -4 }, { 228, 10, -4 }, { 16604, 10, -4 }, { 14275, 10, -4 }, { -4993, 10, -4 }, { -10907, 10, -4 }, { 59, 10, -2 }, { -3295, 10, -4 }, { 4741, 10, -4 }, { -4576, 10, -4 }, { 442, 10, -3 }, { 1659, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436086100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 987337, 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 { 66055, 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 { "11135609 187 18265891355615719077", "11135926 11 18263358105613419164", "11719270 70 18264201414590512928", "12107183 9 17044863711923092537", "12645989 146 18054795250151855630", "14429380 30 18194122043112256415", "14617045 38 18339367357558974049", "14659021 117 18265046014838889731", "14725015 67 18195525028945636131", "15264996 163 18266447897209150575", "15320467 1 18194401315071677875", "15351339 4 18336251397440743931", "15400415 2 18194965145150523012", "15927050 60 18339640049812718143", "16993438 75 18187938338130649187", "17492 89 18052254287448347645", "17627616 140 18261948566257142882", "18681886 176 18334577937250083072", "19930381 70 17545883725092346335", "21133410 171 17403960168317822103", "22311459 1 18410855421875311745", "23516275 137 17059234564994238774", "23559900 14 18341324565292066064", "325973 47 17617378824137866475", "4073 2 18412827993000761568", "4616759 239 17917702462395300976", "463206 1 18411982429856433509", "5309563 4 17979915231493028719", "5486654 2 18411424986573766988", "59755656 215 18338237046921035796", "6376802 137 17702395132975884754", "6433294 58 18194120703124242347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58781, 10, -2 }, { 1521, 10, -2 }, { 688, 10, -2 }, { 82, 10, -2 }, { 1426, 10, -2 }, { 878, 10, -2 }, { -1, 10, -2 }, { -264, 10, -2 }, { 192, 10, -2 }, { -959, 10, -2 }, { -97, 10, -2 }, { -39, 10, -2 }, { 33, 10, -2 }, { -41, 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 { 1223776, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 14, 4, 13, 7, 21, 24, 9, 16, 6, 22, 8, 20, 15, 3, 19, 5, 18, 17, 10, 23, 12, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "12 0.28", "14 0.28", "16 0.08", "17 0.12", "18 0.08", "19 0.09", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.13", "23 0.54", "24 -0.15", "25 0.09", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.54", "4 -0.57", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "5 -0.52", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.37", "6 -0.52", "7 -0.55", "8 0.91", "9 -0.8" } }, { 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 { 13, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 26 hydrophobe", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 9 donor", "6 16 17 21 24 25 29 rings", "6 18 19 20 22 28 30 rings" } } }, count { heavy-atom 31, 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 7 } } }