PC-Compounds ::= { { id { id cid 17296836 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 25, 12, 18, 6, 12, 29, 7, 18, 32, 7, 8, 11, 9, 26, 13, 15, 12, 14, 27, 28, 13, 30, 31, 16, 17, 33, 34, 35, 20, 36, 21, 37, 19, 23, 22, 38, 22, 39, 40, 24, 41, 25, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -23782, 10, -4 }, { 2642, 10, -3 }, { -43797, 10, -4 }, { 5949, 10, -4 }, { -21486, 10, -4 }, { -2787, 10, -4 }, { -16222, 10, -4 }, { 2229, 10, -4 }, { -6192, 10, -4 }, { 2524, 10, -3 }, { -2464, 10, -3 }, { 19496, 10, -4 }, { -19625, 10, -4 }, { 36362, 10, -4 }, { -834, 10, -4 }, { 49553, 10, -4 }, { 33574, 10, -4 }, { -34684, 10, -4 }, { -36928, 10, -4 }, { 59954, 10, -4 }, { 43976, 10, -4 }, { 57167, 10, -4 }, { -48582, 10, -4 }, { -46692, 10, -4 }, { -33668, 10, -4 }, { 12497, 10, -4 }, { 28754, 10, -4 }, { 17445, 10, -4 }, { 1825, 10, -4 }, { -35129, 10, -4 }, { -26285, 10, -4 }, { -15016, 10, -4 }, { -887, 10, -3 }, { 508, 10, -3 }, { 5491, 10, -4 }, { 5186, 10, -3 }, { 23336, 10, -4 }, { 70224, 10, -4 }, { 41807, 10, -4 }, { 65265, 10, -4 }, { -58045, 10, -4 }, { -54488, 10, -4 }, { -29486, 10, -4 } }, y { { -27664, 10, -4 }, { 17255, 10, -4 }, { 4318, 10, -4 }, { 6143, 10, -4 }, { 1117, 10, -4 }, { 16564, 10, -4 }, { 14028, 10, -4 }, { 29535, 10, -4 }, { 3997, 10, -3 }, { -6504, 10, -4 }, { 24463, 10, -4 }, { 7127, 10, -4 }, { 37433, 10, -4 }, { -11043, 10, -4 }, { 53841, 10, -4 }, { -7777, 10, -4 }, { -18549, 10, -4 }, { -3155, 10, -4 }, { -17629, 10, -4 }, { -12019, 10, -4 }, { -22789, 10, -4 }, { -19524, 10, -4 }, { -24793, 10, -4 }, { -38705, 10, -4 }, { -41643, 10, -4 }, { 32257, 10, -4 }, { -5706, 10, -4 }, { -14216, 10, -4 }, { -3092, 10, -4 }, { 23483, 10, -4 }, { 45473, 10, -4 }, { -6182, 10, -4 }, { 61239, 10, -4 }, { 56436, 10, -4 }, { 54701, 10, -4 }, { -1919, 10, -4 }, { -21136, 10, -4 }, { -9471, 10, -4 }, { -28628, 10, -4 }, { -22824, 10, -4 }, { -20337, 10, -4 }, { -46178, 10, -4 }, { -5133, 10, -3 } }, z { { -4152, 10, -4 }, { -9183, 10, -4 }, { 5345, 10, -4 }, { -6217, 10, -4 }, { -542, 10, -4 }, { -2294, 10, -4 }, { 477, 10, -4 }, { -1214, 10, -4 }, { 2635, 10, -4 }, { -13057, 10, -4 }, { 4325, 10, -4 }, { -9287, 10, -4 }, { 5404, 10, -4 }, { -4217, 10, -4 }, { 3795, 10, -4 }, { -7367, 10, -4 }, { 7207, 10, -4 }, { 1854, 10, -4 }, { 286, 10, -4 }, { 902, 10, -4 }, { 15476, 10, -4 }, { 12322, 10, -4 }, { 1914, 10, -4 }, { -512, 10, -4 }, { -3902, 10, -4 }, { -3172, 10, -4 }, { -23431, 10, -4 }, { -13346, 10, -4 }, { -682, 10, -3 }, { 6668, 10, -4 }, { 8426, 10, -4 }, { -3311, 10, -4 }, { 4599, 10, -4 }, { -5051, 10, -4 }, { 12688, 10, -4 }, { -16225, 10, -4 }, { 9778, 10, -4 }, { -1548, 10, -4 }, { 24373, 10, -4 }, { 18763, 10, -4 }, { 471, 10, -3 }, { 194, 10, -4 }, { -6246, 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 "0107EDC400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712794, 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 { 35525, 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 18410573950892459304", "10319926 262 18054215533136084330", "10483366 6 18265034870591136605", "10622 236 17895744102750230266", "11049842 53 17401238589174826860", "11056379 131 18196099850240664196", "114674 6 17616537693225597875", "11552529 35 18263917736174208034", "12107183 9 18198362809002078379", "12293681 25 18049690148928238605", "12523318 42 18268700611575718496", "12553582 1 18341630225645345047", "12788726 201 18335998479780107610", "12969540 37 17976538639425358653", "12990986 174 18411419505324721283", "13004483 165 18341331179846695399", "13631057 29 18408605868671679734", "138480 1 15528277525405778199", "13955234 65 17620481641808918649", "14100547 121 17831289511137281338", "14178342 30 18122065295646460110", "14394314 77 18409733984280376985", "14508693 111 18259984898988326682", "14705955 166 17273975727313217249", "14844126 61 18336266726183525289", "14863182 85 17183348855515234021", "14866123 147 18412269407292912059", "15042514 8 18340211799642062447", "15250474 111 18189053106194091530", "16728300 4 17679589935292901425", "19319366 153 17686068596726372398", "20511986 3 17677887934063603672", "20567600 70 18265330797156962058", "20600515 1 18130242475291983797", "20775530 9 18265336281956825999", "21796203 349 17903678315704565555", "22956985 138 18122334946341328200", "23366157 5 17975983386290799445", "23559900 14 18196366142777008499", "3421961 26 18053105313621588917", "4409770 3 18262231094027770717", "444735 79 18267848662369299408", "463206 1 18262244442206189667", "5924683 9 18265329513114474568", "613672 6 18343584044886610967", "653340 110 18268710502748802730", "79837 15 17980767034506432057", "9981440 41 17617101309015612185" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 1187, 10, -2 }, { 675, 10, -2 }, { 102, 10, -2 }, { 1065, 10, -2 }, { 595, 10, -2 }, { 6, 10, -2 }, { -1583, 10, -2 }, { 208, 10, -2 }, { -696, 10, -2 }, { 102, 10, -2 }, { 118, 10, -2 }, { -31, 10, -2 }, { -183, 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 { 1058078, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2754, 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, 89, 80, 110, 74, 50, 18, 71, 106, 101, 7, 98, 22, 61, 31, 10, 21, 81, 127, 112, 123, 40, 49, 24, 13, 9, 19, 82, 105, 95, 63, 57, 68, 124, 3, 100, 33, 42, 102, 25, 94, 34, 6, 120, 58, 114, 109, 43, 47, 87, 46, 117, 26, 96, 115, 69, 70, 83, 27, 93, 2, 90, 37, 103, 75, 15, 104, 52, 84, 45, 122, 60, 38, 12, 48, 55, 116, 92, 121, 11, 86, 118, 35, 36, 29, 16, 79, 97, 41, 14, 99, 113, 59, 64, 73, 111, 119, 8, 23, 91, 78, 77, 30, 125, 88, 44, 126, 5, 32, 67, 107, 76, 28, 108, 62, 56, 51, 72, 65, 39, 66, 4, 54, 20, 17, 53, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.2", "11 -0.15", "12 0.57", "13 -0.15", "14 -0.14", "15 0.14", "16 -0.15", "17 -0.15", "18 0.71", "19 -0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.11", "26 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "6 0.12", "7 0.12", "8 -0.15", "9 -0.14" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 19 23 24 25 rings", "6 14 16 17 20 21 22 rings", "6 6 7 8 9 11 13 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 4 } } }