PC-Compounds ::= { { id { id cid 24867857 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { s, o, o, o, o, o, c, c, c, 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, 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, 1, 1, 1, 2, 3, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 2, 4, 5, 6, 26, 25, 8, 12, 13, 19, 9, 15, 28, 10, 17, 29, 11, 14, 30, 18, 20, 22, 14, 31, 32, 16, 25, 33, 34, 35, 16, 36, 37, 38, 39, 21, 40, 41, 21, 23, 42, 43, 44, 24, 45, 46, 47, 48, 49, 50, 26, 51, 52, 26, 53, 54, 27, 55, 56, 57, 58 }, order { single, single, double, double, single, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 15, below 28, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 29, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 20, bottom 18, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 25, bottom 16, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 2, top 24, bottom 23, below 55, parity counterclockwise, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 62667, 10, -4 }, { 52202, 10, -4 }, { -56143, 10, -4 }, { 5841, 10, -3 }, { 7568, 10, -3 }, { 60908, 10, -4 }, { -35702, 10, -4 }, { -27237, 10, -4 }, { -12592, 10, -4 }, { -5407, 10, -4 }, { 9265, 10, -4 }, { -28189, 10, -4 }, { -48122, 10, -4 }, { -14053, 10, -4 }, { -29061, 10, -4 }, { -42786, 10, -4 }, { -45, 10, -2 }, { 16552, 10, -4 }, { -39328, 10, -4 }, { 17146, 10, -4 }, { 10217, 10, -4 }, { 9074, 10, -4 }, { 31521, 10, -4 }, { 32167, 10, -4 }, { -58663, 10, -4 }, { 38417, 10, -4 }, { -72445, 10, -4 }, { -31663, 10, -4 }, { -12993, 10, -4 }, { -4404, 10, -4 }, { -27481, 10, -4 }, { -33897, 10, -4 }, { -52791, 10, -4 }, { -14748, 10, -4 }, { -9389, 10, -4 }, { -21333, 10, -4 }, { -28555, 10, -4 }, { -49457, 10, -4 }, { -41642, 10, -4 }, { -8156, 10, -4 }, { -5944, 10, -4 }, { -43908, 10, -4 }, { -30538, 10, -4 }, { -46355, 10, -4 }, { 15767, 10, -4 }, { 13139, 10, -4 }, { 15936, 10, -4 }, { 5493, 10, -4 }, { 2667, 10, -4 }, { 19026, 10, -4 }, { 35714, 10, -4 }, { 33791, 10, -4 }, { 3414, 10, -3 }, { 3704, 10, -3 }, { 37327, 10, -4 }, { -72041, 10, -4 }, { -76306, 10, -4 }, { -79141, 10, -4 } }, y { { -6543, 10, -4 }, { 5856, 10, -4 }, { -15162, 10, -4 }, { -12559, 10, -4 }, { 91, 10, -4 }, { -15127, 10, -4 }, { 5692, 10, -4 }, { -7159, 10, -4 }, { -4741, 10, -4 }, { 6392, 10, -4 }, { 9041, 10, -4 }, { 16407, 10, -4 }, { 847, 10, -4 }, { 19152, 10, -4 }, { -13927, 10, -4 }, { -9578, 10, -4 }, { -17817, 10, -4 }, { -4106, 10, -4 }, { 11434, 10, -4 }, { 16769, 10, -4 }, { -15919, 10, -4 }, { 17449, 10, -4 }, { -3426, 10, -4 }, { 17855, 10, -4 }, { -5521, 10, -4 }, { 411, 10, -3 }, { 488, 10, -4 }, { -13823, 10, -4 }, { -1507, 10, -4 }, { 271, 10, -3 }, { 13408, 10, -4 }, { 25783, 10, -4 }, { 9144, 10, -4 }, { 23952, 10, -4 }, { 26464, 10, -4 }, { -10922, 10, -4 }, { -24834, 10, -4 }, { -18199, 10, -4 }, { -5137, 10, -4 }, { -24479, 10, -4 }, { -23102, 10, -4 }, { 3961, 10, -4 }, { 15148, 10, -4 }, { 19783, 10, -4 }, { 1178, 10, -3 }, { 26907, 10, -4 }, { -2495, 10, -3 }, { 27635, 10, -4 }, { 12936, 10, -4 }, { 18503, 10, -4 }, { -13521, 10, -4 }, { 1346, 10, -4 }, { 24282, 10, -4 }, { 2284, 10, -3 }, { -1484, 10, -4 }, { 10934, 10, -4 }, { -22, 10, -3 }, { -4982, 10, -4 } }, z { { 2378, 10, -4 }, { -5, 10, -4 }, { -8235, 10, -4 }, { 15007, 10, -4 }, { 3013, 10, -4 }, { -9328, 10, -4 }, { -294, 10, -4 }, { -1432, 10, -4 }, { -5803, 10, -4 }, { 2202, 10, -4 }, { -32, 10, -2 }, { 8005, 10, -4 }, { 7598, 10, -4 }, { 2921, 10, -4 }, { 12265, 10, -4 }, { 1748, 10, -3 }, { -5399, 10, -4 }, { -6234, 10, -4 }, { -14105, 10, -4 }, { 7807, 10, -4 }, { -7096, 10, -4 }, { -16204, 10, -4 }, { -8226, 10, -4 }, { 521, 10, -3 }, { -1025, 10, -4 }, { 3113, 10, -4 }, { -413, 10, -4 }, { -8959, 10, -4 }, { -16297, 10, -4 }, { 1252, 10, -3 }, { 18535, 10, -4 }, { 7976, 10, -4 }, { 13045, 10, -4 }, { -6882, 10, -4 }, { 9616, 10, -4 }, { 19418, 10, -4 }, { 11368, 10, -4 }, { 1861, 10, -3 }, { 2744, 10, -3 }, { -13309, 10, -4 }, { 4087, 10, -4 }, { -20658, 10, -4 }, { -19455, 10, -4 }, { -13111, 10, -4 }, { 17498, 10, -4 }, { 8972, 10, -4 }, { -9095, 10, -4 }, { -14377, 10, -4 }, { -23851, 10, -4 }, { -20651, 10, -4 }, { -8991, 10, -4 }, { -17841, 10, -4 }, { -3458, 10, -4 }, { 13682, 10, -4 }, { 12486, 10, -4 }, { -3598, 10, -4 }, { 9786, 10, -4 }, { -7108, 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 "017B741100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 774966, 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 { 45943, 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 18341603855258479752", "11315181 36 17749396978762049057", "11456790 92 18272664454474012897", "11578080 2 16952800658557240135", "11646440 116 17418095425294299624", "11719270 70 18201718431667811294", "11796584 16 17168147866262728866", "12011746 2 18260830401458929035", "12166972 35 18261392282066233885", "12236239 1 18186803582238169900", "12403260 363 18272654579722141393", "12516196 113 17917992772166860440", "12633257 1 17846499270485625696", "13140716 1 18199188579823580826", "13224815 77 18272656753365534877", "13288520 33 17458064871897645233", "13533116 47 18041271085146214306", "13782708 43 18408884057254818174", "13862211 1 18342458157484315695", "13914758 101 17749385928164500973", "14251764 18 18272931657068617452", "14341114 176 18187653547517832432", "14849402 71 16558177341525147872", "15183329 4 16877946018818122770", "15788980 27 18261111880799042348", "15849732 13 18113899377316132828", "17349148 13 18409730677324487221", "17844677 252 17603589621296491708", "1813 80 17749679506733553228", "18222031 100 17603866711116906396", "19489759 90 17821728330136986733", "200 152 18131915979724053415", "20028762 73 17989203776147585318", "21033648 29 18341599426118919417", "21130935 74 17632862997204592318", "21267235 1 18342744013427959980", "21279426 13 18127697024384777068", "21304304 249 18411700989055163390", "21682296 61 17986967258344276166", "22224240 67 17346875659175051158", "23198884 109 13334736825629786045", "23402539 116 18131348626949365837", "23522609 53 18125471741325780584", "23559900 14 17749674111801318409", "23569917 315 18060144275320791495", "23569943 247 16914561860716230942", "335352 9 18343020020816286188", "3383291 50 18413106160895333354", "34797466 226 13912327872040320154", "350125 39 18342740723483361944", "392239 28 17988652903847350337", "4325135 7 16558750122573922823", "4340502 62 13686303478341690316", "465052 167 18334297565757460506", "5104073 3 18058170698839125730", "59755656 215 18334576823972253899", "59755656 520 18040709299282248083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53015, 10, -2 }, { 1643, 10, -2 }, { 19, 10, -1 }, { 125, 10, -2 }, { 1017, 10, -2 }, { 25, 10, -2 }, { 6, 10, -2 }, { -474, 10, -2 }, { 204, 10, -2 }, { 2, 10, -1 }, { -3, 10, -2 }, { -34, 10, -2 }, { -4, 10, -2 }, { 35, 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 { 1116472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3015, 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 { 1, 111, 24, 74, 112, 52, 69, 89, 105, 76, 99, 75, 120, 45, 9, 126, 42, 127, 121, 101, 83, 65, 109, 92, 51, 30, 84, 124, 56, 14, 119, 54, 23, 70, 67, 86, 71, 95, 107, 85, 2, 94, 115, 78, 113, 55, 103, 73, 116, 22, 41, 62, 98, 91, 38, 18, 123, 88, 25, 10, 108, 125, 68, 61, 81, 110, 102, 12, 64, 93, 13, 96, 114, 5, 58, 40, 8, 97, 49, 29, 11, 80, 87, 33, 17, 106, 39, 15, 79, 43, 118, 16, 44, 48, 20, 46, 59, 47, 32, 77, 66, 72, 31, 122, 82, 90, 60, 26, 28, 6, 57, 34, 117, 50, 63, 104, 36, 21, 37, 4, 27, 53, 100, 19, 35, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 1.63", "11 0.14", "13 0.06", "17 0.14", "18 -0.28", "2 -0.46", "21 -0.29", "23 0.14", "25 0.45", "26 0.28", "27 0.06", "3 -0.57", "4 -0.82", "47 0.15", "5 -0.82", "6 -0.82" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "4 1 4 5 6 anion", "5 7 8 13 15 16 rings", "6 11 18 20 23 24 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 11 17 18 21 rings" } } }, count { heavy-atom 27, atom-chiral 7, atom-chiral-def 4, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }