PC-Compounds ::= { { id { id cid 68297322 }, 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 }, element { br, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 19, 8, 13, 7, 12, 9, 22, 8, 14, 8, 10, 11, 9, 15, 10, 23, 15, 26, 16, 24, 25, 14, 17, 18, 27, 19, 28, 29, 20, 30, 21, 31, 32, 33, 21, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { -83882, 10, -4 }, { 26702, 10, -4 }, { -36074, 10, -4 }, { -22517, 10, -4 }, { 27156, 10, -4 }, { 4984, 10, -4 }, { -22604, 10, -4 }, { 19261, 10, -4 }, { -15799, 10, -4 }, { -2005, 10, -4 }, { -1821, 10, -4 }, { -44004, 10, -4 }, { 41989, 10, -4 }, { 40226, 10, -4 }, { -15615, 10, -4 }, { -57849, 10, -4 }, { 54631, 10, -4 }, { 51533, 10, -4 }, { -66517, 10, -4 }, { 65653, 10, -4 }, { 64148, 10, -4 }, { -27596, 10, -4 }, { 3141, 10, -4 }, { -39261, 10, -4 }, { -4483, 10, -3 }, { 3045, 10, -4 }, { -20766, 10, -4 }, { -62557, 10, -4 }, { -56829, 10, -4 }, { 55882, 10, -4 }, { 50471, 10, -4 }, { -6219, 10, -3 }, { -68403, 10, -4 }, { 75528, 10, -4 }, { 72836, 10, -4 }, { -34362, 10, -4 }, { -19365, 10, -4 }, { -33169, 10, -4 } }, y { { -2569, 10, -4 }, { -168, 10, -2 }, { -1066, 10, -4 }, { 22437, 10, -4 }, { 8556, 10, -4 }, { -1645, 10, -4 }, { -1168, 10, -4 }, { -1899, 10, -4 }, { 10627, 10, -4 }, { 10386, 10, -4 }, { -1344, 10, -3 }, { -9095, 10, -4 }, { -8858, 10, -4 }, { 4724, 10, -4 }, { -132, 10, -2 }, { -2942, 10, -4 }, { -14259, 10, -4 }, { 13178, 10, -4 }, { -1112, 10, -3 }, { -5675, 10, -4 }, { 7869, 10, -4 }, { 25961, 10, -4 }, { 19672, 10, -4 }, { -9892, 10, -4 }, { -19153, 10, -4 }, { -23073, 10, -4 }, { -22439, 10, -4 }, { -208, 10, -3 }, { 7357, 10, -4 }, { -24824, 10, -4 }, { 23774, 10, -4 }, { -11815, 10, -4 }, { -21169, 10, -4 }, { -9653, 10, -4 }, { 14393, 10, -4 }, { 18233, 10, -4 }, { 27499, 10, -4 }, { 35318, 10, -4 } }, z { { 11917, 10, -4 }, { 2381, 10, -4 }, { -9798, 10, -4 }, { -3763, 10, -4 }, { -2322, 10, -4 }, { -3643, 10, -4 }, { -7764, 10, -4 }, { -1511, 10, -4 }, { -4737, 10, -4 }, { -2676, 10, -4 }, { -6671, 10, -4 }, { -1074, 10, -4 }, { 3122, 10, -4 }, { 312, 10, -4 }, { -8729, 10, -4 }, { 459, 10, -4 }, { 5984, 10, -4 }, { 375, 10, -4 }, { 9845, 10, -4 }, { 5983, 10, -4 }, { 3217, 10, -4 }, { 9092, 10, -4 }, { -299, 10, -4 }, { 8796, 10, -4 }, { -5356, 10, -4 }, { -7854, 10, -4 }, { -11219, 10, -4 }, { -9417, 10, -4 }, { 4112, 10, -4 }, { 8152, 10, -4 }, { -1772, 10, -4 }, { 19863, 10, -4 }, { 5971, 10, -4 }, { 8174, 10, -4 }, { 3261, 10, -4 }, { 12864, 10, -4 }, { 16141, 10, -4 }, { 8126, 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 "0412226A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700356, 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 { 35598, 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 18342742923155002915", "106641 1 18341334483114545459", "12166972 35 17530965800002398796", "12236239 1 18260261932878610396", "12390115 104 17846228695793384809", "12596602 18 18113896035436067592", "12916748 109 18341895182362431894", "13073987 5 18339355272005741258", "13140716 1 18198057195512565711", "13533116 47 18335697226716642354", "13540713 4 17913500034643540453", "13685833 64 17822010917267718435", "13885169 127 17676202452027321309", "1420 363 18040997345162776006", "14251764 18 18272933851918471863", "14341114 176 18335137600893509854", "14674994 50 16806185378935229099", "15048467 5 16415765232477969639", "15196674 1 18339355272016375180", "15338160 23 17703236105411927545", "15716309 27 18260267469223576923", "17492 89 18193552268724976562", "18335252 114 11312057626002796499", "18335252 98 17822012016979897298", "19489759 90 14779540162818278365", "21150785 3 14707213223145074878", "21236236 1 18342454803626911133", "21267235 1 18409168788591997966", "21304253 13 17846500361661046681", "21623969 137 18334580143982155835", "21792934 111 18411411822361971665", "22224240 67 17989487437874266855", "22956985 138 14492407035300233392", "23402539 116 18272076223699463087", "23559900 14 18261663887107494396", "23576562 1 10591460803967115499", "249057 3 9583514321922728850", "34797466 226 17775289396224634796", "350125 39 18342454850454897952", "3545911 37 18408036325969715958", "4214541 1 18340478990027252844", "4340502 62 17676204680150503498", "5104073 3 18339914906160053578", "542803 24 16988839497489037070", "57724786 102 15410029899057228522", "59682541 35 18335985367397680939", "6009941 240 17603585202402501237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44582, 10, -2 }, { 1958, 10, -2 }, { 191, 10, -2 }, { 97, 10, -2 }, { 1573, 10, -2 }, { 85, 10, -2 }, { -7, 10, -2 }, { -312, 10, -2 }, { -859, 10, -2 }, { 16, 10, -2 }, { -19, 10, -2 }, { 95, 10, -2 }, { -7, 10, -2 }, { -25, 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 { 9314, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 36, 37, 34, 23, 29, 19, 15, 12, 2, 7, 3, 8, 17, 26, 18, 31, 30, 16, 22, 38, 14, 13, 9, 28, 24, 11, 5, 4, 32, 39, 10, 20, 25, 21, 6, 35, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.28", "13 0.04", "14 0.23", "15 -0.15", "17 -0.15", "18 -0.15", "19 0.23", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.28", "23 0.15", "26 0.15", "27 0.15", "3 -0.36", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "4 -0.36", "5 -0.57", "6 0.05", "7 0.08", "8 0.33", "9 0.08" } }, { 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 { 6, 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 { "7", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 5 8 13 14 rings", "6 13 14 17 18 20 21 rings", "6 6 7 9 10 11 15 rings" } } }, count { heavy-atom 22, 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 } } }