PC-Compound ::= { id { id cid 40391 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 15, 8, 5, 8, 13, 7, 9, 6, 11, 7, 12, 10, 9, 23, 24, 16, 17, 14, 25, 15, 26, 21, 27, 28, 15, 29, 18, 30, 19, 31, 20, 32, 20, 33, 34, 22, 35 }, order { single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, triple, 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 }, conformers { { x { { -5905, 10, -4 }, { 2212, 10, -3 }, { 19615, 10, -4 }, { -5282, 10, -4 }, { 1298, 10, -3 }, { -258, 10, -4 }, { -9032, 10, -4 }, { 17177, 10, -4 }, { 8329, 10, -4 }, { -22973, 10, -4 }, { 19812, 10, -4 }, { -5991, 10, -4 }, { 29986, 10, -4 }, { 13978, 10, -4 }, { 1126, 10, -4 }, { -25834, 10, -4 }, { -32945, 10, -4 }, { -3887, 10, -3 }, { -45981, 10, -4 }, { -48943, 10, -4 }, { 43067, 10, -4 }, { 53823, 10, -4 }, { 9423, 10, -4 }, { 11281, 10, -4 }, { 29938, 10, -4 }, { -16052, 10, -4 }, { 30454, 10, -4 }, { 27215, 10, -4 }, { 19687, 10, -4 }, { -18187, 10, -4 }, { -30898, 10, -4 }, { -41164, 10, -4 }, { -5383, 10, -3 }, { -5909, 10, -3 }, { 63359, 10, -4 } }, y { { 44987, 10, -4 }, { -3062, 10, -3 }, { -7907, 10, -4 }, { -17496, 10, -4 }, { 46, 10, -2 }, { 5477, 10, -4 }, { -6498, 10, -4 }, { -19635, 10, -4 }, { -18266, 10, -4 }, { -5985, 10, -4 }, { 16665, 10, -4 }, { 18001, 10, -4 }, { -8246, 10, -4 }, { 29073, 10, -4 }, { 29737, 10, -4 }, { 1905, 10, -4 }, { -13407, 10, -4 }, { 2385, 10, -4 }, { -12927, 10, -4 }, { -5031, 10, -4 }, { -4813, 10, -4 }, { -1997, 10, -4 }, { -2727, 10, -3 }, { -9832, 10, -4 }, { 16943, 10, -4 }, { 18639, 10, -4 }, { -18338, 10, -4 }, { -1634, 10, -4 }, { 38125, 10, -4 }, { 7536, 10, -4 }, { -19557, 10, -4 }, { 847, 10, -3 }, { -18688, 10, -4 }, { -4671, 10, -4 }, { 507, 10, -4 } }, z { { 826, 10, -3 }, { 1219, 10, -4 }, { -3348, 10, -4 }, { 11155, 10, -4 }, { -845, 10, -4 }, { 3941, 10, -4 }, { 5548, 10, -4 }, { 3893, 10, -4 }, { 16027, 10, -4 }, { 269, 10, -4 }, { -3357, 10, -4 }, { 6808, 10, -4 }, { -1366, 10, -3 }, { -673, 10, -4 }, { 4524, 10, -4 }, { -10804, 10, -4 }, { 6478, 10, -4 }, { -15744, 10, -4 }, { 1536, 10, -4 }, { -9575, 10, -4 }, { -8092, 10, -4 }, { -356, 10, -3 }, { 22173, 10, -4 }, { 22366, 10, -4 }, { -7225, 10, -4 }, { 10911, 10, -4 }, { -1792, 10, -3 }, { -21954, 10, -4 }, { -2587, 10, -4 }, { -16072, 10, -4 }, { 15197, 10, -4 }, { -24443, 10, -4 }, { 6349, 10, -4 }, { -1343, 10, -3 }, { 464, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00009DC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 851852, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30458, 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 17254588374031002481", "10366900 7 17967807293436012139", "104564 63 18198343948882744149", "10906281 52 18267328545755669532", "10930396 42 18122594363341875576", "11646440 116 18410300232678920066", "12035758 1 18264487476354919376", "12035759 4 18263643957177862344", "12166972 35 17822016406652732526", "12293681 160 18334292037469971072", "12403259 226 18045223996735352763", "12553582 1 18339649944863369979", "12623949 98 17619943950469487847", "12730499 353 18119810468218623011", "12788726 201 18054502509322420121", "13134695 92 18200312250727254341", "13140716 1 18192171475646544178", "13911987 19 18191325934082937694", "14790565 3 17547575872908095993", "16945 1 18409454678103979546", "17349148 13 18113904806434759146", "17357779 13 18342455928660312580", "1813 80 17774459233915431605", "18186145 218 18261672670710915825", "20642791 13 18342182124864795340", "20645477 70 18270392914769088391", "21029758 11 18411141359285340192", "21041028 32 18342468053606424105", "21524375 3 17686045498339577849", "221357 26 18409160018310821981", "221490 88 18121224430970500827", "22620623 9 17699591159576856180", "23402539 116 18342463603919643318", "23419403 2 17609531514822883299", "23526113 38 18192999446156109953", "23536364 44 18264486195990707885", "23557571 272 17981583997605779130", "23558518 356 18046925779142993498", "23559900 14 18336269058973466500", "23566358 2 18191300477278920236", "238 59 17906705336146172565", "25 1 18122061163724806513", "25147074 1 17900548870021533962", "266924 87 18337958866300019286", "2748010 2 17902243534697642234", "283562 15 18338522945898528264", "3298306 158 17833839643970083588", "3323516 105 18262519307533588887", "34934 24 18196098750228253121", "3524813 1 18040992977286369063", "6438718 38 17700409183448774005", "6443956 14 18339644546015989476", "7164475 11 18123186797211710630", "7226269 152 18333448759976419992", "7364860 26 18337943601833145043", "81228 2 17762598617582339569" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43879, 10, -2 }, { 806, 10, -2 }, { 379, 10, -2 }, { 124, 10, -2 }, { 137, 10, -2 }, { 472, 10, -2 }, { 1, 10, -1 }, { -436, 10, -2 }, { 361, 10, -2 }, { -109, 10, -2 }, { -149, 10, -2 }, { 37, 10, -2 }, { -25, 10, -2 }, { 17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 947635, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2393, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 5, 6, 7, 8, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.18", "10 0.09", "11 -0.15", "12 -0.15", "13 0.5", "14 -0.15", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.2", "22 -0.18", "25 0.15", "26 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.18", "4 -0.7", "5 0.12", "6 0.09", "7 0.28", "8 0.57", "9 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 2 acceptor", "1 22 hydrophobe", "1 4 acceptor", "6 10 16 17 18 19 20 rings", "6 5 6 11 12 14 15 rings", "7 3 4 5 6 7 8 9 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 } }