PC-Compounds ::= { { id { id cid 42852522 }, 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 }, element { o, n, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 14, 7, 10, 36, 13, 14, 37, 20, 25, 6, 8, 9, 14, 26, 27, 11, 12, 11, 28, 12, 29, 16, 30, 31, 32, 33, 15, 34, 35, 17, 18, 19, 20, 21, 38, 22, 39, 24, 40, 41, 23, 42, 23, 43, 44, 25, 45, 46 }, order { double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -32825, 10, -4 }, { 30334, 10, -4 }, { -42721, 10, -4 }, { 6464, 10, -3 }, { -8731, 10, -4 }, { -22602, 10, -4 }, { 17215, 10, -4 }, { -623, 10, -4 }, { -3865, 10, -4 }, { 35949, 10, -4 }, { 1235, 10, -3 }, { 9109, 10, -4 }, { -53718, 10, -4 }, { -33087, 10, -4 }, { -5029, 10, -3 }, { 49868, 10, -4 }, { -52768, 10, -4 }, { -44626, 10, -4 }, { 60652, 10, -4 }, { 5237, 10, -3 }, { -49581, 10, -4 }, { -41438, 10, -4 }, { -43917, 10, -4 }, { 73428, 10, -4 }, { 74876, 10, -4 }, { -23162, 10, -4 }, { -25125, 10, -4 }, { -4301, 10, -4 }, { -10099, 10, -4 }, { 36352, 10, -4 }, { 29708, 10, -4 }, { 18567, 10, -4 }, { 12489, 10, -4 }, { -62255, 10, -4 }, { -5668, 10, -3 }, { 35853, 10, -4 }, { -42048, 10, -4 }, { -5716, 10, -3 }, { -42669, 10, -4 }, { 59212, 10, -4 }, { 44377, 10, -4 }, { -51507, 10, -4 }, { -37032, 10, -4 }, { -41436, 10, -4 }, { 81981, 10, -4 }, { 84633, 10, -4 } }, y { { 18037, 10, -4 }, { 7361, 10, -4 }, { 14093, 10, -4 }, { -22497, 10, -4 }, { 22158, 10, -4 }, { 27412, 10, -4 }, { 1233, 10, -3 }, { 26814, 10, -4 }, { 12585, 10, -4 }, { -2447, 10, -4 }, { 21901, 10, -4 }, { 7671, 10, -4 }, { 6087, 10, -4 }, { 19452, 10, -4 }, { -8525, 10, -4 }, { -632, 10, -3 }, { -16571, 10, -4 }, { -14054, 10, -4 }, { 2125, 10, -4 }, { -18413, 10, -4 }, { -30148, 10, -4 }, { -27628, 10, -4 }, { -35675, 10, -4 }, { -1726, 10, -4 }, { -14023, 10, -4 }, { 3776, 10, -3 }, { 28017, 10, -4 }, { 34257, 10, -4 }, { 8869, 10, -4 }, { 1321, 10, -4 }, { -11476, 10, -4 }, { 25608, 10, -4 }, { 245, 10, -4 }, { 7854, 10, -4 }, { 9577, 10, -4 }, { 1105, 10, -3 }, { 15559, 10, -4 }, { -12379, 10, -4 }, { -792, 10, -3 }, { 11719, 10, -4 }, { -25431, 10, -4 }, { -36413, 10, -4 }, { -31935, 10, -4 }, { -46245, 10, -4 }, { 4695, 10, -4 }, { -17491, 10, -4 } }, z { { 1539, 10, -3 }, { 1447, 10, -4 }, { -5236, 10, -4 }, { 699, 10, -3 }, { -291, 10, -3 }, { -4457, 10, -4 }, { -15, 10, -4 }, { 7442, 10, -4 }, { -11813, 10, -4 }, { -7318, 10, -4 }, { 889, 10, -3 }, { -10366, 10, -4 }, { -386, 10, -4 }, { 3191, 10, -4 }, { 1, 10, -4 }, { -3237, 10, -4 }, { -1112, 10, -3 }, { 11486, 10, -4 }, { -5629, 10, -4 }, { 3047, 10, -4 }, { -10755, 10, -4 }, { 11851, 10, -4 }, { 73, 10, -3 }, { -172, 10, -3 }, { 4497, 10, -4 }, { -832, 10, -4 }, { -15117, 10, -4 }, { 14456, 10, -4 }, { -19904, 10, -4 }, { -17622, 10, -4 }, { -7483, 10, -4 }, { 17, 10, -1 }, { -1753, 10, -3 }, { -7028, 10, -4 }, { 9579, 10, -4 }, { 9118, 10, -4 }, { -15262, 10, -4 }, { -20133, 10, -4 }, { 20238, 10, -4 }, { -10524, 10, -4 }, { 5215, 10, -4 }, { -19416, 10, -4 }, { 20795, 10, -4 }, { 1014, 10, -4 }, { -3482, 10, -4 }, { 774, 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 "028DE0AA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 698452, 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 { 40596, 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 { "10319688 45 18410855443249726733", "10391435 84 18336817667503436024", "10571361 74 18263075522979096114", "10939801 23 18269836583629282478", "11135609 99 18265331708581981750", "1200032 147 8104884995560089247", "12522641 126 18118686754498451812", "12643181 29 18408599241447399709", "12760667 363 18410291419311387999", "1361 4 18339079286229947454", "13690498 29 18040713641451895741", "14150023 24 17906741302604463633", "14168556 18 18268425906032338768", "14211702 104 18339931420246496486", "14251751 18 18409733979879823444", "14429380 30 18337957921144054571", "14461889 52 18412255152438784360", "14931854 50 17895740899110587795", "14950920 106 16916509284723408587", "15163728 17 8862948289885646169", "15183329 4 16660357095661023474", "15352257 5 18410291402606136082", "15510800 12 18190456263345992019", "15728490 51 18409167715119017430", "17492 89 18050287265610054635", "17627616 140 17896028854728985251", "17780758 139 18060706070159234625", "17857418 61 18408044000548714086", "17913733 40 15698005110922166958", "19611394 137 18202282477481022976", "21781051 124 17775294825221494814", "23428019 142 17748832942330076515", "23559900 14 18337946891894989353", "2747138 104 17775284942343555520", "2838139 119 8862936165630241002", "316301 35 18340767160325130481", "328310 18 12107784099408019543", "397830 11 18201708588235563888", "4015057 19 17386303076721957948", "4058900 60 10303815376217359572", "4625314 4 18337675218444728308", "484985 159 18411131438433139415", "5104073 3 17988929989241416689", "6431902 208 18335704965736136443", "68570916 9 18334863814272782228", "8863177 126 18342453772787079656", "9862886 166 18408887325951472012" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49368, 10, -2 }, { 1967, 10, -2 }, { 398, 10, -2 }, { 114, 10, -2 }, { 2737, 10, -2 }, { 121, 10, -2 }, { -6, 10, -2 }, { 1716, 10, -2 }, { -39, 10, -2 }, { -526, 10, -2 }, { -51, 10, -2 }, { -88, 10, -2 }, { 9, 10, -2 }, { -79, 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 { 105505, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 271, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 10, 30, 19, 69, 25, 26, 73, 6, 50, 13, 79, 23, 67, 12, 4, 75, 62, 76, 81, 47, 61, 3, 74, 38, 66, 29, 16, 51, 58, 53, 60, 21, 36, 78, 42, 37, 18, 33, 35, 71, 22, 57, 8, 14, 65, 46, 70, 80, 45, 39, 28, 31, 54, 5, 83, 63, 24, 48, 49, 44, 7, 43, 40, 59, 64, 15, 82, 55, 41, 27, 72, 56, 68, 20, 52, 32, 11, 77, 34, 1, 9, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.51", "11 -0.15", "12 -0.15", "13 0.44", "14 0.57", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.87", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "28 0.15", "29 0.15", "3 -0.73", "32 0.15", "33 0.15", "36 0.4", "37 0.37", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.14", "6 0.2", "7 0.1", "8 -0.15", "9 -0.15" } }, { 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 { 8, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 15 17 18 21 22 23 rings", "6 4 16 19 20 24 25 rings", "6 5 7 8 9 11 12 rings" } } }, count { heavy-atom 25, 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 2 } } }