PC-Compounds ::= { { id { id cid 219095 }, 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 }, element { cl, o, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 13, 22, 15, 25, 20, 21, 20, 10, 11, 31, 14, 16, 9, 10, 12, 11, 13, 16, 17, 14, 15, 18, 20, 32, 33, 34, 19, 35, 19, 36, 37, 23, 24, 38, 26, 27, 39, 40, 41, 42, 43, 44, 45, 46, 47, 28, 48, 29, 49, 30, 50, 30, 51 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -59294, 10, -4 }, { -18677, 10, -4 }, { 9477, 10, -4 }, { 40303, 10, -4 }, { 33356, 10, -4 }, { 4073, 10, -4 }, { 31933, 10, -4 }, { 5775, 10, -4 }, { -7233, 10, -4 }, { 12567, 10, -4 }, { -7993, 10, -4 }, { 12403, 10, -4 }, { -18457, 10, -4 }, { 25382, 10, -4 }, { 642, 10, -3 }, { 2558, 10, -3 }, { -19419, 10, -4 }, { -29954, 10, -4 }, { -30407, 10, -4 }, { 33187, 10, -4 }, { 52675, 10, -4 }, { -28236, 10, -4 }, { 61809, 10, -4 }, { 58954, 10, -4 }, { 4178, 10, -4 }, { -30402, 10, -4 }, { -35453, 10, -4 }, { -4005, 10, -3 }, { -45101, 10, -4 }, { -47399, 10, -4 }, { 6369, 10, -4 }, { 11055, 10, -4 }, { -395, 10, -3 }, { 31053, 10, -4 }, { -19777, 10, -4 }, { -38686, 10, -4 }, { -39423, 10, -4 }, { 50588, 10, -4 }, { 71731, 10, -4 }, { 57919, 10, -4 }, { 62968, 10, -4 }, { 68351, 10, -4 }, { 52105, 10, -4 }, { 60908, 10, -4 }, { 6832, 10, -4 }, { -6711, 10, -4 }, { 8506, 10, -4 }, { -24682, 10, -4 }, { -33682, 10, -4 }, { -41704, 10, -4 }, { -50751, 10, -4 } }, y { { -33388, 10, -4 }, { -1457, 10, -4 }, { -12309, 10, -4 }, { -1235, 10, -3 }, { -17751, 10, -4 }, { 36352, 10, -4 }, { 13038, 10, -4 }, { 14355, 10, -4 }, { 18622, 10, -4 }, { 25637, 10, -4 }, { 32387, 10, -4 }, { 1985, 10, -4 }, { 12019, 10, -4 }, { 2073, 10, -4 }, { -10918, 10, -4 }, { 24981, 10, -4 }, { 39898, 10, -4 }, { 19398, 10, -4 }, { 33131, 10, -4 }, { -10205, 10, -4 }, { -19434, 10, -4 }, { -8954, 10, -4 }, { -1184, 10, -3 }, { -2114, 10, -3 }, { -24373, 10, -4 }, { -6855, 10, -4 }, { -18429, 10, -4 }, { -1444, 10, -3 }, { -26015, 10, -4 }, { -24021, 10, -4 }, { 45854, 10, -4 }, { -19331, 10, -4 }, { -12123, 10, -4 }, { 33591, 10, -4 }, { 50596, 10, -4 }, { 14553, 10, -4 }, { 38687, 10, -4 }, { -29418, 10, -4 }, { -16455, 10, -4 }, { -11606, 10, -4 }, { -142, 10, -3 }, { -26717, 10, -4 }, { -26476, 10, -4 }, { -11406, 10, -4 }, { -24903, 10, -4 }, { -24565, 10, -4 }, { -33032, 10, -4 }, { 394, 10, -4 }, { -19993, 10, -4 }, { -12809, 10, -4 }, { -33445, 10, -4 } }, z { { 17414, 10, -4 }, { -10489, 10, -4 }, { -165, 10, -2 }, { -3887, 10, -4 }, { 17383, 10, -4 }, { 4856, 10, -4 }, { 11242, 10, -4 }, { 1574, 10, -4 }, { -2589, 10, -4 }, { 616, 10, -3 }, { -42, 10, -3 }, { 1876, 10, -4 }, { -8016, 10, -4 }, { 6806, 10, -4 }, { -2685, 10, -4 }, { 10969, 10, -4 }, { -3405, 10, -4 }, { -11047, 10, -4 }, { -8769, 10, -4 }, { 7588, 10, -4 }, { -2571, 10, -4 }, { -3932, 10, -4 }, { 6929, 10, -4 }, { -16319, 10, -4 }, { -21822, 10, -4 }, { 9588, 10, -4 }, { -11007, 10, -4 }, { 16217, 10, -4 }, { -4379, 10, -4 }, { 9234, 10, -4 }, { 7422, 10, -4 }, { 2618, 10, -4 }, { -53, 10, -4 }, { 14577, 10, -4 }, { -1639, 10, -4 }, { -15356, 10, -4 }, { -1122, 10, -3 }, { 1469, 10, -4 }, { 7328, 10, -4 }, { 17152, 10, -4 }, { 3739, 10, -4 }, { -1576, 10, -3 }, { -22996, 10, -4 }, { -20953, 10, -4 }, { -32414, 10, -4 }, { -20962, 10, -4 }, { -16718, 10, -4 }, { 15302, 10, -4 }, { -21607, 10, -4 }, { 26836, 10, -4 }, { -995, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000357D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1001755, 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 { 56008, 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 { "10675989 125 16683156242405135844", "10906281 52 17912362035265958188", "10928967 22 18411698802943793982", "11991303 11 17896314711025661061", "12107183 9 18341345426954687571", "12422481 6 18202570596540122843", "12553582 1 18121210154588678397", "12633257 1 18342470209837840425", "12788726 201 18260828172645820058", "12988421 55 16624014006031595016", "13140716 1 18342168947340693953", "13540713 4 18340188752948506472", "13631057 29 18114183021346656594", "13690498 29 18409453565960729198", "13726171 33 18198366008378699628", "13785724 45 18264781016163899715", "14117953 113 18201714060013544807", "14251757 5 18122623856001289212", "14363568 33 18198624522148691192", "14790565 3 17037817513479628629", "14848178 96 9617865809579503386", "15064986 96 17845954990823527591", "15324884 4 18127947807156483816", "20739085 24 18198916987904066103", "20775530 9 18335133219858082499", "221490 88 18411693284290100728", "22182313 1 18271789234338561464", "23466295 7 18337677408155206705", "23559900 14 18197760155822807392", "3737641 26 18337393862798530977", "437795 150 17840891589982246854", "5309563 4 18335420218421750955", "56633871 153 18270683211572350959", "57816373 69 18194975251915731547", "9709674 26 18268972263583090269" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58582, 10, -2 }, { 1158, 10, -2 }, { 503, 10, -2 }, { 162, 10, -2 }, { 622, 10, -2 }, { 381, 10, -2 }, { -19, 10, -2 }, { -1453, 10, -2 }, { 249, 10, -2 }, { -369, 10, -2 }, { -9, 10, -2 }, { -21, 10, -2 }, { -108, 10, -2 }, { 301, 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 { 1281845, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3204, 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, 25, 23, 20, 19, 16, 14, 27, 13, 17, 22, 9, 21, 18, 2, 24, 10, 26, 7, 28, 3, 5, 15, 11, 6, 4, 8, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.14", "13 0.08", "14 0.4", "15 0.42", "16 0.16", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.63", "21 0.28", "22 0.08", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.18", "31 0.27", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.43", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 0.03", "7 -0.62" } }, { 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 { 7, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "3 21 23 24 hydrophobe", "5 6 8 9 10 11 rings", "6 22 26 27 28 29 30 rings", "6 7 8 10 12 14 16 rings", "6 9 11 13 17 18 19 rings" } } }, count { heavy-atom 30, 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 3 } } }