PC-Compounds ::= { { id { id cid 9443478 }, 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 }, element { cl, o, o, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 17, 14, 15, 7, 8, 12, 22, 15, 16, 36, 14, 37, 38, 10, 23, 24, 11, 25, 26, 10, 11, 14, 27, 28, 29, 30, 31, 13, 15, 32, 33, 34, 35, 17, 18, 19, 20, 39, 21, 40, 21, 41, 42 }, order { single, double, 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, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 15, below 32, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 29891, 10, -4 }, { -46452, 10, -4 }, { 10537, 10, -4 }, { -16495, 10, -4 }, { 16449, 10, -4 }, { -43981, 10, -4 }, { -29554, 10, -4 }, { -15156, 10, -4 }, { -40353, 10, -4 }, { -4115, 10, -3 }, { -266, 10, -2 }, { -4723, 10, -4 }, { -6743, 10, -4 }, { -43839, 10, -4 }, { 8243, 10, -4 }, { 29221, 10, -4 }, { 36219, 10, -4 }, { 34477, 10, -4 }, { 48781, 10, -4 }, { 47039, 10, -4 }, { 5419, 10, -3 }, { -16483, 10, -4 }, { -2958, 10, -3 }, { -30333, 10, -4 }, { -569, 10, -3 }, { -15105, 10, -4 }, { -47929, 10, -4 }, { -41072, 10, -4 }, { -50637, 10, -4 }, { -25545, 10, -4 }, { -25513, 10, -4 }, { -4837, 10, -4 }, { -1383, 10, -3 }, { 2712, 10, -4 }, { -10026, 10, -4 }, { 13114, 10, -4 }, { -46189, 10, -4 }, { -42373, 10, -4 }, { 29691, 10, -4 }, { 54485, 10, -4 }, { 51267, 10, -4 }, { 6397, 10, -3 } }, y { { -1916, 10, -3 }, { -12379, 10, -4 }, { 20149, 10, -4 }, { 10722, 10, -4 }, { 3163, 10, -4 }, { -26962, 10, -4 }, { 12608, 10, -4 }, { -3153, 10, -4 }, { -3412, 10, -4 }, { 10185, 10, -4 }, { -5744, 10, -4 }, { 14288, 10, -4 }, { 28461, 10, -4 }, { -14503, 10, -4 }, { 13052, 10, -4 }, { -859, 10, -4 }, { -10951, 10, -4 }, { 5597, 10, -4 }, { -14684, 10, -4 }, { 1861, 10, -4 }, { -8279, 10, -4 }, { 17284, 10, -4 }, { 5892, 10, -4 }, { 2295, 10, -3 }, { -3814, 10, -4 }, { -10274, 10, -4 }, { -3649, 10, -4 }, { 18038, 10, -4 }, { 11278, 10, -4 }, { -15836, 10, -4 }, { 1083, 10, -4 }, { 7357, 10, -4 }, { 28886, 10, -4 }, { 32428, 10, -4 }, { 35332, 10, -4 }, { -1937, 10, -4 }, { -35207, 10, -4 }, { -28452, 10, -4 }, { 13516, 10, -4 }, { -22568, 10, -4 }, { 6839, 10, -4 }, { -11186, 10, -4 } }, z { { -21575, 10, -4 }, { -11901, 10, -4 }, { 9183, 10, -4 }, { 214, 10, -4 }, { -5907, 10, -4 }, { 5724, 10, -4 }, { -7103, 10, -4 }, { 5983, 10, -4 }, { 9439, 10, -4 }, { 2483, 10, -4 }, { 15708, 10, -4 }, { -8443, 10, -4 }, { -13579, 10, -4 }, { -86, 10, -4 }, { -566, 10, -4 }, { -1328, 10, -4 }, { -7753, 10, -4 }, { 9765, 10, -4 }, { -2975, 10, -4 }, { 14542, 10, -4 }, { 8173, 10, -4 }, { 8152, 10, -4 }, { -1574, 10, -3 }, { -10522, 10, -4 }, { 11419, 10, -4 }, { -2343, 10, -4 }, { 17388, 10, -4 }, { 1016, 10, -3 }, { -2912, 10, -4 }, { 19821, 10, -4 }, { 24245, 10, -4 }, { -16941, 10, -4 }, { -21911, 10, -4 }, { -17477, 10, -4 }, { -5697, 10, -4 }, { -14054, 10, -4 }, { 237, 10, -4 }, { 1563, 10, -3 }, { 15311, 10, -4 }, { -7821, 10, -4 }, { 23222, 10, -4 }, { 11895, 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 "0090189600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 570322, 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 { 40596, 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 { "11046707 91 18260266347799165377", "11370993 144 17559683832333135001", "11543360 7 13768220440205642841", "12363563 72 18187372042402322040", "12553582 1 17821455646557573641", "12596602 18 15913605085958874630", "12892183 10 16988570078010779328", "13544653 18 18343865515219914520", "13583140 156 16773790385925271649", "13911882 115 18130793335070560350", "14252887 29 18060140899675702118", "14386348 63 18340489963251741766", "14848178 5 18410290354386449255", "14848178 96 9943539487342779611", "15183329 4 13695859307907204778", "15342816 4 18040155140883457044", "15880784 105 18130786767622264762", "16752209 62 17313094233399554440", "17349148 13 17313107419239218794", "17492 89 17974010841103536323", "1813 80 18260559925925300629", "18186145 218 12252195073244201804", "18785283 64 18128242584116688416", "19141452 34 18411705366101331737", "193927 3 18335990856281677139", "19862831 5 15213019362157438624", "20281475 54 18410581690333784508", "20374829 77 18259702294091766601", "20403669 9 18408606967661210823", "21623969 137 17917706899381099778", "21673915 165 17917706941545192486", "21728266 224 17677318421495054496", "23402539 116 17822286851472931637", "23402655 69 12396299253450499906", "23557571 272 18192429676238273372", "23559900 14 18187077377766343892", "26918003 58 18060136509628529057", "3004659 81 17022625264890979098", "312425 54 18202005386848510787", "314173 85 18334017176748359065", "5104073 3 18342458166164253145", "5281201 14 12251910291005483990", "5352402 22 17988929942238706326", "574716 61 14924241459396046390", "5924683 9 17988921193749137439", "602551 16 18260266330925193042", "7471813 234 16298390124440238708", "76465 3 18336826502409295811", "9709674 26 17970634201954613305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40736, 10, -2 }, { 1198, 10, -2 }, { 241, 10, -2 }, { 153, 10, -2 }, { 261, 10, -2 }, { 23, 10, -2 }, { -29, 10, -2 }, { -706, 10, -2 }, { 209, 10, -2 }, { -165, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 }, { -26, 10, -2 }, { 143, 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 { 836855, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2345, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 60, 22, 44, 49, 63, 75, 76, 48, 33, 26, 27, 65, 69, 25, 46, 20, 11, 24, 12, 41, 21, 18, 68, 35, 36, 64, 53, 39, 23, 29, 31, 51, 47, 71, 74, 34, 4, 32, 77, 73, 30, 67, 61, 45, 37, 43, 55, 6, 28, 13, 7, 10, 50, 59, 57, 54, 38, 52, 56, 15, 1, 19, 66, 8, 14, 3, 79, 78, 62, 5, 42, 70, 58, 40, 17, 16, 72, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "12 0.56", "14 0.57", "15 0.57", "16 0.12", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.45", "3 -0.57", "36 0.37", "37 0.37", "38 0.37", "39 0.15", "4 -0.96", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 -0.8", "7 0.5", "8 0.5", "9 0.06" } }, { 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 { 62, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "6 16 17 18 19 20 21 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }