PC-Compounds ::= { { id { id cid 52181832 }, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 8, 8, 9, 9, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21 }, aid2 { 22, 12, 7, 9, 27, 8, 12, 28, 7, 10, 7, 8, 23, 24, 25, 26, 10, 13, 14, 12, 15, 18, 16, 29, 17, 30, 19, 20, 17, 31, 32, 21, 33, 22, 34, 35, 36, 37, 22, 38 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 { { 50018, 10, -4 }, { 2117, 10, -3 }, { -21397, 10, -4 }, { 6202, 10, -4 }, { -32113, 10, -4 }, { -13909, 10, -4 }, { -22608, 10, -4 }, { -2686, 10, -4 }, { -30743, 10, -4 }, { -37302, 10, -4 }, { 25566, 10, -4 }, { 1757, 10, -3 }, { -33925, 10, -4 }, { -4768, 10, -3 }, { 38892, 10, -4 }, { -44278, 10, -4 }, { -51045, 10, -4 }, { 19528, 10, -4 }, { 46181, 10, -4 }, { 45598, 10, -4 }, { 26818, 10, -4 }, { 40145, 10, -4 }, { -9463, 10, -4 }, { -20101, 10, -4 }, { 3037, 10, -4 }, { -6929, 10, -4 }, { -14782, 10, -4 }, { 3954, 10, -4 }, { -28656, 10, -4 }, { -52999, 10, -4 }, { -47103, 10, -4 }, { -59049, 10, -4 }, { 9167, 10, -4 }, { 56578, 10, -4 }, { 47438, 10, -4 }, { 39504, 10, -4 }, { 5526, 10, -3 }, { 21967, 10, -4 } }, y { { -36317, 10, -4 }, { 24595, 10, -4 }, { 3278, 10, -4 }, { 16652, 10, -4 }, { 13558, 10, -4 }, { 2631, 10, -3 }, { 14627, 10, -4 }, { 2796, 10, -3 }, { -5715, 10, -4 }, { 937, 10, -4 }, { 3433, 10, -4 }, { 15895, 10, -4 }, { -187, 10, -2 }, { -5602, 10, -4 }, { 3783, 10, -4 }, { -25058, 10, -4 }, { -18644, 10, -4 }, { -8765, 10, -4 }, { -8065, 10, -4 }, { 16709, 10, -4 }, { -20611, 10, -4 }, { -20261, 10, -4 }, { 25782, 10, -4 }, { 35364, 10, -4 }, { 37046, 10, -4 }, { 28922, 10, -4 }, { 1739, 10, -4 }, { 8941, 10, -4 }, { -23657, 10, -4 }, { -705, 10, -4 }, { -35186, 10, -4 }, { -23845, 10, -4 }, { -9199, 10, -4 }, { -7795, 10, -4 }, { 22515, 10, -4 }, { 22613, 10, -4 }, { 15097, 10, -4 }, { -3003, 10, -3 } }, z { { 2353, 10, -4 }, { -10222, 10, -4 }, { -10241, 10, -4 }, { 562, 10, -3 }, { 6297, 10, -4 }, { -5022, 10, -4 }, { -2716, 10, -4 }, { 5398, 10, -4 }, { -5788, 10, -4 }, { 4534, 10, -4 }, { -113, 10, -3 }, { -2334, 10, -4 }, { -9781, 10, -4 }, { 11389, 10, -4 }, { 2977, 10, -4 }, { -2849, 10, -4 }, { 7552, 10, -4 }, { -4188, 10, -4 }, { 4023, 10, -4 }, { 6314, 10, -4 }, { -3146, 10, -4 }, { 961, 10, -4 }, { -15043, 10, -4 }, { -4886, 10, -4 }, { 3233, 10, -4 }, { 15452, 10, -4 }, { -17737, 10, -4 }, { 11842, 10, -4 }, { -17855, 10, -4 }, { 19484, 10, -4 }, { -5614, 10, -4 }, { 12754, 10, -4 }, { -7447, 10, -4 }, { 7207, 10, -4 }, { -2782, 10, -4 }, { 13238, 10, -4 }, { 11223, 10, -4 }, { -558, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031C3B4800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 435891, 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 { 40703, 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 { "108634 29 17968103070342771338", "12107183 9 18270133327220362833", "12174731 88 17250883651105954970", "12553582 1 18270120239848291597", "12596599 1 18059312967056288819", "12596602 18 17131280193447951675", "12633257 1 18202013109716608095", "13103583 49 17917162640798154169", "13544653 18 18408602573698599172", "13551218 46 18412267246587096155", "13911852 28 18410575128420308619", "14341114 176 18411986866273132063", "14863182 85 18337956813479848724", "14866123 147 18267869372638543585", "15196674 1 18411418401502217520", "15352361 1 18410292523339347163", "15537594 2 18340219573459067159", "16110190 28 18272655644662735211", "16126227 98 17695336363780999816", "17492 89 18409728426751224026", "17780758 139 17987796289604742978", "17857418 61 18271242837289026839", "1813 80 17821452382630576013", "19141452 34 18337956662818863625", "20291156 8 18411136926662838829", "20775530 9 18408880711538572246", "21315759 227 17822292443636727411", "21673915 165 18412542149751887570", "221490 88 18339921499045563520", "23379529 103 18053669075498539406", "23559900 14 18267853996407911752", "314194 84 18267305520224687353", "316301 35 18265046934764140538", "3421961 26 18268147737557979769", "3737641 26 18341899584498357286", "44062 13 18115866295969897205", "463206 1 18266461090757423859", "5104073 3 18272086050721844960", "5365585 94 18187092745143355851", "56633871 153 18342745096377436111", "6431902 208 18409442553786323306", "6823239 73 17630915779079972628", "7808743 9 9366757686381627838", "7970288 3 18265895946503319907", "88748 71 18407763629389310427", "9709674 26 18261116283103591186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43788, 10, -2 }, { 1242, 10, -2 }, { 392, 10, -2 }, { 95, 10, -2 }, { 41, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { 1006, 10, -2 }, { 247, 10, -2 }, { -212, 10, -2 }, { -8, 10, -2 }, { 57, 10, -2 }, { 0, 10, 0 }, { -7, 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 { 935987, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2494, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 28, 19, 10, 3, 14, 25, 12, 18, 11, 9, 21, 7, 5, 24, 26, 17, 8, 22, 1, 13, 27, 15, 20, 16, 29, 6, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.11", "10 0.23", "11 0.09", "12 0.54", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 -0.15", "22 0.11", "27 0.27", "28 0.37", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "4 -0.73", "5 -0.57", "6 0.18", "7 0.01", "8 0.3", "9 -0.15" } }, { 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 { 5, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 3 5 7 cation", "5 3 5 7 9 10 rings", "6 11 15 18 19 21 22 rings", "6 9 10 13 14 16 17 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 4 } } }