PC-Compounds ::= { { id { id cid 58427749 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19 }, aid2 { 8, 19, 6, 7, 9, 19, 20, 6, 11, 12, 21, 22, 10, 14, 9, 10, 15, 23, 16, 24, 17, 25, 16, 17, 18, 15, 26, 27, 28, 29, 30, 31, 32, 20 }, order { single, single, single, single, single, double, triple, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, 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 }, conformers { { x { { -36383, 10, -4 }, { 10297, 10, -4 }, { -45194, 10, -4 }, { -73954, 10, -4 }, { 31158, 10, -4 }, { 16224, 10, -4 }, { -3322, 10, -4 }, { -24712, 10, -4 }, { -31342, 10, -4 }, { -10698, 10, -4 }, { 3796, 10, -3 }, { 38242, 10, -4 }, { 5893, 10, -3 }, { -9693, 10, -4 }, { -2365, 10, -3 }, { 51845, 10, -4 }, { 52127, 10, -4 }, { 73778, 10, -4 }, { -48906, 10, -4 }, { -62707, 10, -4 }, { 13477, 10, -4 }, { 13129, 10, -4 }, { -631, 10, -3 }, { 3254, 10, -3 }, { 33082, 10, -4 }, { -3845, 10, -4 }, { -28525, 10, -4 }, { 5703, 10, -3 }, { 57534, 10, -4 }, { 76552, 10, -4 }, { 78301, 10, -4 }, { 78094, 10, -4 } }, y { { 15934, 10, -4 }, { -7014, 10, -4 }, { -8075, 10, -4 }, { 10755, 10, -4 }, { 4436, 10, -4 }, { 5831, 10, -4 }, { -7571, 10, -4 }, { 3346, 10, -4 }, { -8844, 10, -4 }, { 4196, 10, -4 }, { -956, 10, -4 }, { 8558, 10, -4 }, { 1894, 10, -4 }, { -19812, 10, -4 }, { -20585, 10, -4 }, { -2226, 10, -4 }, { 7288, 10, -4 }, { 539, 10, -4 }, { 4404, 10, -4 }, { 7903, 10, -4 }, { 101, 10, -2 }, { 12677, 10, -4 }, { 13997, 10, -4 }, { -4205, 10, -4 }, { 12757, 10, -4 }, { -28898, 10, -4 }, { -302, 10, -2 }, { -6458, 10, -4 }, { 10516, 10, -4 }, { -9226, 10, -4 }, { 8356, 10, -4 }, { 1503, 10, -4 } }, z { { 2135, 10, -4 }, { -614, 10, -4 }, { -1209, 10, -4 }, { 1122, 10, -4 }, { 766, 10, -4 }, { 1177, 10, -4 }, { -787, 10, -4 }, { 518, 10, -4 }, { -1194, 10, -4 }, { 748, 10, -4 }, { 11686, 10, -4 }, { -10521, 10, -4 }, { 3, 10, -3 }, { -2499, 10, -4 }, { -2721, 10, -4 }, { 11318, 10, -4 }, { -10888, 10, -4 }, { -355, 10, -4 }, { 464, 10, -4 }, { 826, 10, -4 }, { 10915, 10, -4 }, { -6828, 10, -4 }, { 2156, 10, -4 }, { 20528, 10, -4 }, { -19114, 10, -4 }, { -3685, 10, -4 }, { -4067, 10, -4 }, { 1988, 10, -3 }, { -19747, 10, -4 }, { -4448, 10, -4 }, { -6553, 10, -4 }, { 9666, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037B896500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 494079, 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 { 30519, 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 18041003925949264705", "10354089 29 17385161749492307324", "10411042 1 17907858758695214327", "106641 1 16153436064674126009", "11315181 36 17418097649791985544", "11646440 116 17846225466389299001", "11796584 16 18273217526135073406", "12107183 9 17465646902319773936", "12236239 1 18040716999983724534", "12390115 104 17987809488746599489", "12516196 113 12396300356930170879", "12596602 18 17167868586225296289", "13533116 47 17703228404292796470", "13685833 64 8574424336166682757", "13914758 101 15123239792458292650", "14251764 18 18186519920869742095", "14341114 176 16153427242325847500", "15042514 8 18196653128002438687", "15183329 4 18059860541184909706", "15716309 27 13045944611842133080", "17834072 8 17847062185720586552", "19489759 90 17917712404779911689", "20281389 69 18259982669335764660", "20645477 56 18342457045499275039", "20645477 70 15625954105912781444", "21033648 29 17560502006992710826", "220451 1 17312819394632684242", "2215653 11 17418099810540350030", "22224240 67 14923946764763011897", "23035841 295 8862942783837526421", "23198884 109 15841836634183965907", "23402539 116 18201995555968692925", "23559900 14 18059849623235826648", "2838139 119 18409158910072492829", "29717793 49 18410298017346148774", "300161 21 18334852844783110128", "3004659 81 18409732829767929094", "3009799 131 16630526228169976720", "335352 9 18412824707324296133", "3545911 37 18343865506619164082", "4073 2 17968662743742333378", "4214541 1 18411136965544209404", "5104073 3 17968935430640820184", "5385378 56 18271252603749681123", "542803 24 17894347795970205830", "559249 180 18411980290678409790", "59755656 215 18202006491208948030", "59755656 520 18410004447235747519" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39961, 10, -2 }, { 1836, 10, -2 }, { 15, 10, -1 }, { 88, 10, -2 }, { 384, 10, -2 }, { 57, 10, -2 }, { -3, 10, -2 }, { -573, 10, -2 }, { -43, 10, -2 }, { -181, 10, -2 }, { 14, 10, -2 }, { 112, 10, -2 }, { -7, 10, -2 }, { -74, 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 { 859736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2216, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 23, 16, 20, 4, 42, 22, 41, 21, 2, 10, 6, 28, 30, 8, 12, 14, 33, 38, 18, 29, 25, 9, 17, 11, 34, 27, 13, 31, 35, 37, 43, 40, 19, 15, 36, 3, 39, 7, 44, 5, 26, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 0.4", "2 -0.36", "20 0.54", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.56", "5 -0.14", "6 0.42", "7 0.08", "8 0.04", "9 0.23" } }, { 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 { 3, 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", "1 3 acceptor", "1 4 acceptor", "5 1 3 8 9 19 rings", "6 5 11 12 13 16 17 rings", "6 7 8 9 10 14 15 rings" } } }, count { heavy-atom 20, 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 } } }