PC-Compounds ::= { { id { id cid 59242055 }, 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 { cl, o, n, n, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 22 }, aid2 { 21, 15, 22, 6, 7, 10, 7, 21, 11, 21, 8, 23, 24, 9, 12, 13, 11, 14, 25, 26, 27, 16, 15, 28, 17, 29, 18, 30, 19, 20, 31, 19, 32, 20, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, 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 { { 6151, 10, -4 }, { -40439, 10, -4 }, { 2277, 10, -4 }, { 4726, 10, -4 }, { 24768, 10, -4 }, { -6943, 10, -4 }, { 10101, 10, -4 }, { -20375, 10, -4 }, { 22663, 10, -4 }, { 3413, 10, -4 }, { 29837, 10, -4 }, { -24229, 10, -4 }, { -28977, 10, -4 }, { 28064, 10, -4 }, { -36687, 10, -4 }, { 42452, 10, -4 }, { -41433, 10, -4 }, { 40692, 10, -4 }, { -45289, 10, -4 }, { 47892, 10, -4 }, { 12489, 10, -4 }, { -31153, 10, -4 }, { -8165, 10, -4 }, { -2979, 10, -4 }, { 13899, 10, -4 }, { -974, 10, -4 }, { -1714, 10, -4 }, { -17148, 10, -4 }, { -2615, 10, -3 }, { 2267, 10, -3 }, { 48291, 10, -4 }, { -48136, 10, -4 }, { 44898, 10, -4 }, { -55005, 10, -4 }, { 57757, 10, -4 }, { -35772, 10, -4 }, { -29274, 10, -4 }, { -21907, 10, -4 } }, y { { 31632, 10, -4 }, { 17508, 10, -4 }, { -15487, 10, -4 }, { 6935, 10, -4 }, { 19227, 10, -4 }, { -17738, 10, -4 }, { -3678, 10, -4 }, { -11748, 10, -4 }, { -3607, 10, -4 }, { -2532, 10, -3 }, { 844, 10, -3 }, { 241, 10, -4 }, { -18173, 10, -4 }, { -14823, 10, -4 }, { 5804, 10, -4 }, { 8895, 10, -4 }, { -12608, 10, -4 }, { -1409, 10, -3 }, { -621, 10, -4 }, { -2216, 10, -4 }, { 1789, 10, -3 }, { 23535, 10, -4 }, { -28473, 10, -4 }, { -13617, 10, -4 }, { -27805, 10, -4 }, { -21468, 10, -4 }, { -34663, 10, -4 }, { 4832, 10, -4 }, { -27547, 10, -4 }, { -24226, 10, -4 }, { 1807, 10, -3 }, { -17615, 10, -4 }, { -22728, 10, -4 }, { 3664, 10, -4 }, { -1558, 10, -4 }, { 3274, 10, -3 }, { 17166, 10, -4 }, { 26442, 10, -4 } }, z { { 19783, 10, -4 }, { -11711, 10, -4 }, { 5013, 10, -4 }, { 11716, 10, -4 }, { 6432, 10, -4 }, { -5896, 10, -4 }, { 5411, 10, -4 }, { -2768, 10, -4 }, { -586, 10, -4 }, { 15554, 10, -4 }, { 211, 10, -4 }, { -8766, 10, -4 }, { 6138, 10, -4 }, { -7116, 10, -4 }, { -5862, 10, -4 }, { -5675, 10, -4 }, { 9046, 10, -4 }, { -12911, 10, -4 }, { 3044, 10, -4 }, { -12188, 10, -4 }, { 11846, 10, -4 }, { -20714, 10, -4 }, { -7852, 10, -4 }, { -15271, 10, -4 }, { 17517, 10, -4 }, { 24821, 10, -4 }, { 13037, 10, -4 }, { -15584, 10, -4 }, { 10844, 10, -4 }, { -7852, 10, -4 }, { -5249, 10, -4 }, { 1597, 10, -3 }, { -17967, 10, -4 }, { 5346, 10, -4 }, { -16685, 10, -4 }, { -24432, 10, -4 }, { -29425, 10, -4 }, { -15611, 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 "0387F64700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 916244, 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 { 30619, 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 18260836964643594037", "10366900 7 18187642531586205219", "104564 63 17844817975008702945", "10498660 4 17895183394726948293", "10670039 82 17748829592202240374", "10759866 29 17822850862325226290", "10906281 52 18200042879722426808", "11595378 159 16153703185732938205", "116883 192 17845107181527653588", "12035759 4 18124035624614917130", "12156800 1 10831792742355517605", "12553582 1 17846785091948056446", "12596602 18 15430324684503173861", "12623949 98 17482860121899337095", "12788726 201 18129108836112062714", "12916748 109 17894919558901366398", "13083527 12 10807059674774565963", "13134695 92 17203608207338401392", "14251751 93 18113900455110395829", "14251757 17 18339927021766935844", "14341114 328 14851609868706243989", "14957384 54 15432825867445855301", "15238133 3 18119794825341011289", "17138139 8 16909158761635153609", "17357779 13 17846785061846446412", "18186145 218 18341895216194915906", "19784866 9 18041831810296052530", "204376 136 12035736439550169714", "20645477 70 17703519869415789158", "20775438 99 16695494287866094343", "21033648 29 18410003351950300489", "21315764 371 14129627760361090657", "221357 26 18343581846010592997", "23175994 123 18131362898682435743", "23503958 25 18259980492203797541", "23536364 44 18125450713333574372", "238 59 17911477087693558613", "25 1 18411419531274217538", "3323516 105 18412549846307012298", "3524813 1 18409162221244136997", "392239 28 13046238211516756596", "46194498 28 18263370354981707260", "5161694 15 18272086101913214444", "5281201 14 18410863187006423326", "5283173 99 18408323289973049356", "54672768 99 16886361474411414309", "6049 1 18339356478538324841", "6287921 2 17834114530334937109", "6438718 38 16772689688955236881", "7226269 152 18412254044020873240", "7399639 24 17048792812529553226", "7808743 9 17749668489726051837", "81228 2 17469032723639283723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43381, 10, -2 }, { 909, 10, -2 }, { 293, 10, -2 }, { 164, 10, -2 }, { 82, 10, -2 }, { 137, 10, -2 }, { 4, 10, -2 }, { 8, 10, -2 }, { 375, 10, -2 }, { 27, 10, -2 }, { -97, 10, -2 }, { 34, 10, -2 }, { 83, 10, -2 }, { 223, 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 { 934168, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 80, 106, 31, 90, 121, 60, 92, 53, 115, 128, 117, 132, 126, 77, 29, 21, 94, 62, 33, 79, 111, 82, 129, 103, 45, 68, 125, 40, 76, 95, 52, 102, 116, 133, 27, 89, 86, 54, 108, 25, 74, 36, 69, 130, 66, 124, 131, 14, 28, 6, 91, 93, 47, 88, 78, 100, 81, 57, 24, 70, 96, 56, 134, 114, 61, 104, 22, 122, 110, 97, 71, 49, 58, 105, 63, 51, 107, 26, 16, 101, 120, 55, 32, 64, 41, 75, 15, 34, 67, 84, 35, 135, 13, 9, 118, 99, 48, 50, 112, 72, 7, 83, 59, 65, 8, 46, 39, 42, 20, 127, 37, 10, 43, 3, 98, 5, 109, 123, 85, 44, 4, 119, 113, 19, 87, 73, 11, 23, 30, 38, 17, 12, 2, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.37", "11 0.31", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.8", "22 0.28", "28 0.15", "29 0.15", "3 -0.84", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.62", "5 -0.62", "6 0.51", "7 0.41", "8 -0.14" } }, { 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 { 4, 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 2 acceptor", "3 3 4 7 cation", "3 4 5 21 cation", "6 4 5 7 9 11 21 rings", "6 8 12 13 15 17 19 rings", "6 9 11 14 16 18 20 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 } } }