PC-Compounds ::= { { id { id cid 73675 }, 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 }, element { si, f, f, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 22 }, aid2 { 7, 8, 9, 10, 20, 21, 5, 7, 19, 22, 19, 22, 23, 24, 11, 13, 12, 14, 25, 26, 27, 15, 28, 16, 29, 17, 30, 18, 31, 20, 32, 21, 33, 20, 34, 21, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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, 33, 34, 35, 36, 37 }, conformers { { x { { -687, 10, -4 }, { 2014, 10, -3 }, { -59356, 10, -4 }, { 2183, 10, -3 }, { 27313, 10, -4 }, { 42925, 10, -4 }, { 7272, 10, -4 }, { 5781, 10, -4 }, { -19326, 10, -4 }, { 153, 10, -3 }, { 4278, 10, -4 }, { -26637, 10, -4 }, { 12132, 10, -4 }, { -24877, 10, -4 }, { 9129, 10, -4 }, { -40293, 10, -4 }, { 16982, 10, -4 }, { -38533, 10, -4 }, { 30935, 10, -4 }, { 15481, 10, -4 }, { -46241, 10, -4 }, { 40222, 10, -4 }, { 5326, 10, -4 }, { 3497, 10, -4 }, { -2761, 10, -4 }, { -3437, 10, -4 }, { 12135, 10, -4 }, { -602, 10, -4 }, { -22219, 10, -4 }, { 13484, 10, -4 }, { -19159, 10, -4 }, { 797, 10, -3 }, { -463, 10, -2 }, { 21931, 10, -4 }, { -43171, 10, -4 }, { 28582, 10, -4 }, { 47901, 10, -4 } }, y { { -7892, 10, -4 }, { 47421, 10, -4 }, { -2514, 10, -4 }, { -20811, 10, -4 }, { -29211, 10, -4 }, { -16705, 10, -4 }, { -20369, 10, -4 }, { 9313, 10, -4 }, { -6175, 10, -4 }, { -13554, 10, -4 }, { 15182, 10, -4 }, { 269, 10, -3 }, { 16317, 10, -4 }, { -13863, 10, -4 }, { 28055, 10, -4 }, { 394, 10, -3 }, { 29189, 10, -4 }, { -12612, 10, -4 }, { -13408, 10, -4 }, { 35058, 10, -4 }, { -3712, 10, -4 }, { -26341, 10, -4 }, { -17795, 10, -4 }, { -30498, 10, -4 }, { -23525, 10, -4 }, { -6712, 10, -4 }, { -14012, 10, -4 }, { 9948, 10, -4 }, { 8734, 10, -4 }, { 12046, 10, -4 }, { -20886, 10, -4 }, { 32626, 10, -4 }, { 10866, 10, -4 }, { 34647, 10, -4 }, { -18569, 10, -4 }, { -6013, 10, -4 }, { -31429, 10, -4 } }, z { { -5772, 10, -4 }, { 4146, 10, -4 }, { 5212, 10, -4 }, { 435, 10, -3 }, { -4372, 10, -4 }, { 6723, 10, -4 }, { 5924, 10, -4 }, { -2689, 10, -4 }, { -2276, 10, -4 }, { -236, 10, -2 }, { 9875, 10, -4 }, { -9827, 10, -4 }, { -12944, 10, -4 }, { 7682, 10, -4 }, { 12184, 10, -4 }, { -7273, 10, -4 }, { -10635, 10, -4 }, { 10236, 10, -4 }, { 10932, 10, -4 }, { 1929, 10, -4 }, { 2759, 10, -4 }, { -2566, 10, -4 }, { 16393, 10, -4 }, { 414, 10, -3 }, { -24979, 10, -4 }, { -30544, 10, -4 }, { -26245, 10, -4 }, { 18065, 10, -4 }, { -17698, 10, -4 }, { -22846, 10, -4 }, { 1366, 10, -3 }, { 21966, 10, -4 }, { -13094, 10, -4 }, { -18613, 10, -4 }, { 18043, 10, -4 }, { 18457, 10, -4 }, { -82, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00011FCB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 374105, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 28148, 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 { "10165383 225 17974307708889516925", "10756046 70 18060128886188257511", "107951 10 17617113833308656292", "11578080 2 16951105318811358254", "11582403 64 16052637408158207048", "12516196 113 18338234864724481186", "12549972 3 17822871861079785161", "12788726 201 17974282119505944602", "12930653 34 17759526964188589195", "13004483 165 18049433751806730467", "13132413 78 18266175020165394581", "13134695 92 18342168951714230349", "13140716 1 18048595125403655704", "13294875 104 17914894468295206528", "13533116 47 18336831996131526875", "13681431 1 18342468010197315126", "13899415 154 18338248102182562918", "14170010 4 18411130338610112419", "14787075 74 18187087260639014186", "14866123 147 16823897037795507107", "14955137 171 18342464728927242670", "15230672 131 17757838102520369492", "15238133 3 18122080719080007965", "15927050 60 17908146830429500486", "17357779 13 18196916791284769670", "17804303 29 17967535632359450063", "17980427 23 17916870110618048777", "17980427 26 18127122211241749708", "1813 80 18129672884907497694", "18785283 64 18261955279105571929", "20600515 1 18199760149755513015", "20671657 1 18339363067107665255", "21033648 29 17701797931064446491", "21041028 32 18339923710379104373", "21120745 212 18052841151943138780", "21524375 3 17695918004618572605", "23175994 123 18337674105509998103", "23419403 2 18193532546029126508", "23557571 272 18051131393849963470", "23559900 14 17822013142577820543", "283562 15 17974572394987046514", "394222 165 18057058005967150449", "5104073 3 18265069067089164083", "5895379 119 17272599152020107065", "6442390 28 17545051849470935051", "6443956 14 18410009918781047592", "7364860 26 18337109067774858725", "81228 2 17763478213620012342", "9981440 41 17762331818340301961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44147, 10, -2 }, { 773, 10, -2 }, { 44, 10, -1 }, { 143, 10, -2 }, { 879, 10, -2 }, { 476, 10, -2 }, { 52, 10, -2 }, { -439, 10, -2 }, { -176, 10, -2 }, { -647, 10, -2 }, { -52, 10, -2 }, { -9, 10, -2 }, { -5, 10, -2 }, { 23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 938399, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2469, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 9, 11, 15, 31, 2, 29, 27, 24, 5, 26, 8, 20, 7, 18, 21, 17, 12, 19, 13, 6, 16, 32, 14, 22, 4, 3, 30, 23, 28, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 0.6", "10 -0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.04", "2 -0.19", "20 0.19", "21 0.19", "22 0.37", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.31", "5 -0.71", "6 -0.57", "7 0.18", "8 -0.22", "9 -0.22" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "5", "3 4 6 19 cation", "3 5 6 22 cation", "5 4 5 6 19 22 rings", "6 8 11 13 15 17 20 rings", "6 9 12 14 16 18 21 rings" } } }, count { heavy-atom 22, 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 } } }