PC-Compounds ::= { { id { id cid 175967 }, 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 }, element { s, o, o, o, o, o, o, o, n, 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 }, charge { { aid 7, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 8, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 19, 23, 14, 15, 16, 9, 9, 18, 14, 15, 16, 24, 12, 13, 25, 26, 14, 27, 28, 15, 29, 30, 17, 18, 20, 21, 21, 22, 22, 31, 32, 33, 34, 35, 36 }, order { double, double, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -45076, 10, -4 }, { 12141, 10, -4 }, { 40726, 10, -4 }, { 17733, 10, -4 }, { -48761, 10, -4 }, { -52305, 10, -4 }, { -12042, 10, -4 }, { 8125, 10, -4 }, { -4116, 10, -4 }, { 22846, 10, -4 }, { 45032, 10, -4 }, { 30757, 10, -4 }, { 46153, 10, -4 }, { 21401, 10, -4 }, { 3707, 10, -3 }, { 13508, 10, -4 }, { -1096, 10, -4 }, { -919, 10, -3 }, { -28025, 10, -4 }, { -5993, 10, -4 }, { -22812, 10, -4 }, { -19616, 10, -4 }, { -46461, 10, -4 }, { 20146, 10, -4 }, { 51729, 10, -4 }, { 48247, 10, -4 }, { 274, 10, -2 }, { 30161, 10, -4 }, { 56473, 10, -4 }, { 43395, 10, -4 }, { 47, 10, -3 }, { -29503, 10, -4 }, { -23444, 10, -4 }, { -40497, 10, -4 }, { -56978, 10, -4 }, { -42955, 10, -4 } }, y { { -6769, 10, -4 }, { -17528, 10, -4 }, { 16376, 10, -4 }, { 866, 10, -3 }, { -17155, 10, -4 }, { 5875, 10, -4 }, { 3265, 10, -3 }, { 26462, 10, -4 }, { 2415, 10, -3 }, { 555, 10, -4 }, { -18837, 10, -4 }, { -24048, 10, -4 }, { -5746, 10, -4 }, { -13937, 10, -4 }, { 4664, 10, -4 }, { 3959, 10, -4 }, { 1584, 10, -4 }, { 11441, 10, -4 }, { -3528, 10, -4 }, { -10751, 10, -4 }, { 8859, 10, -4 }, { -13333, 10, -4 }, { -13604, 10, -4 }, { 6474, 10, -4 }, { -2628, 10, -3 }, { -17321, 10, -4 }, { -26057, 10, -4 }, { -33372, 10, -4 }, { -2108, 10, -4 }, { -703, 10, -3 }, { -18424, 10, -4 }, { 1635, 10, -3 }, { -23071, 10, -4 }, { -2273, 10, -3 }, { -15914, 10, -4 }, { -6226, 10, -4 } }, z { { 482, 10, -4 }, { -15512, 10, -4 }, { -1818, 10, -4 }, { 17734, 10, -4 }, { 9997, 10, -4 }, { 424, 10, -4 }, { -8402, 10, -4 }, { -2328, 10, -4 }, { -3709, 10, -4 }, { -3983, 10, -4 }, { -2212, 10, -4 }, { -2015, 10, -4 }, { 5427, 10, -4 }, { -822, 10, -3 }, { -689, 10, -4 }, { 7195, 10, -4 }, { 5415, 10, -4 }, { 189, 10, -4 }, { 2396, 10, -4 }, { 9189, 10, -4 }, { -1339, 10, -4 }, { 766, 10, -3 }, { -15879, 10, -4 }, { -12828, 10, -4 }, { 2237, 10, -4 }, { -12594, 10, -4 }, { 8214, 10, -4 }, { -773, 10, -3 }, { 4996, 10, -4 }, { 15946, 10, -4 }, { 13347, 10, -4 }, { -5496, 10, -4 }, { 10582, 10, -4 }, { -16431, 10, -4 }, { -17707, 10, -4 }, { -23122, 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 "0002AF5F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593204, 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 { 55929, 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 { "10366900 7 18262249845812754098", "10906281 52 18189916346859112408", "11578080 2 16300040529864061316", "116883 192 18337676317054080844", "12236239 1 14836406943141269882", "12403259 226 18267019467092511328", "12403260 363 18262515893234957666", "12403814 3 18201995495812919903", "12596602 18 15841546405310227251", "13544653 18 18273217499615579155", "13583140 156 15554157061396364443", "14115302 16 17167872988192137042", "14790565 3 17401488143992457897", "15196674 1 18409451384001031521", "15848700 24 18410847785264326945", "16945 1 18263653866363402242", "17357779 13 18334846221706416669", "17492 89 18265051323909792202", "1813 80 18339942453911445517", "18186145 218 17530679940143315163", "19141452 34 18202282485949703039", "19862831 5 17168146723690488843", "200 152 18060700584974242507", "20344682 1 18343303686516435340", "20374829 77 18410009905943761267", "20600515 1 17895486894179771775", "20645477 70 18262238931604211042", "21033650 10 16660925465825969685", "21267235 1 18410303488517759794", "21285901 2 18339366262357696583", "21501502 16 18269564849137342952", "23402539 116 18409163294737969599", "23557571 272 18338801091784935020", "23559900 14 18260832626758267114", "2871803 45 18335984186107938458", "3004659 81 18040436581643068514", "3286 77 17704066296202540474", "34934 24 18263923413967992616", "4340502 62 16844433011514156986", "46194498 28 17970611112511130575", "5104073 3 18341615875785011314", "5283173 99 18114734924475478765", "6913067 236 18270664446574735562", "7364860 26 18122630719327594089", "81228 2 18188224090889381321", "9709674 26 18337961073755356466" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43111, 10, -2 }, { 983, 10, -2 }, { 266, 10, -2 }, { 113, 10, -2 }, { 446, 10, -2 }, { 138, 10, -2 }, { 4, 10, -2 }, { -453, 10, -2 }, { 53, 10, -2 }, { -54, 10, -2 }, { 68, 10, -2 }, { 37, 10, -2 }, { -27, 10, -2 }, { 46, 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 { 912591, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2419, 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, 23, 15, 8, 4, 18, 17, 22, 12, 16, 2, 9, 13, 10, 14, 3, 7, 19, 11, 21, 6, 5, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 1.2", "10 0.18", "12 0.06", "13 0.06", "14 0.45", "15 0.45", "16 0.42", "17 0.09", "18 0.13", "19 -0.01", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.11", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.65", "6 -0.65", "7 -0.52", "8 -0.52", "9 0.91" } }, { 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 { 48, 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 { "11", "1 10 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "6 10 11 12 13 14 15 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 23, 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 8 } } }