PC-Compounds ::= { { id { id cid 44225859 }, 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 }, element { o, n, n, 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, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 7, 4, 6, 7, 5, 8, 8, 10, 7, 9, 15, 22, 23, 14, 12, 13, 19, 24, 16, 17, 18, 16, 25, 17, 26, 20, 27, 28, 29, 30, 31, 32, 21, 33, 34, 20, 35, 36, 37, 38, 39 }, order { double, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 1304, 10, -4 }, { -19941, 10, -4 }, { -652, 10, -3 }, { -27448, 10, -4 }, { 445, 10, -4 }, { -26887, 10, -4 }, { -602, 10, -3 }, { -20483, 10, -4 }, { 15194, 10, -4 }, { -41489, 10, -4 }, { 42971, 10, -4 }, { 2203, 10, -3 }, { 22248, 10, -4 }, { -27596, 10, -4 }, { -326, 10, -2 }, { 35918, 10, -4 }, { 36137, 10, -4 }, { 57822, 10, -4 }, { -48467, 10, -4 }, { -41523, 10, -4 }, { 64905, 10, -4 }, { -34612, 10, -4 }, { -19866, 10, -4 }, { -47439, 10, -4 }, { 16654, 10, -4 }, { 17047, 10, -4 }, { -22256, 10, -4 }, { -24604, 10, -4 }, { -39827, 10, -4 }, { -3762, 10, -3 }, { 41127, 10, -4 }, { 4152, 10, -3 }, { 61127, 10, -4 }, { 60963, 10, -4 }, { -59328, 10, -4 }, { -46924, 10, -4 }, { 62156, 10, -4 }, { 75757, 10, -4 }, { 62322, 10, -4 } }, y { { -21643, 10, -4 }, { -12387, 10, -4 }, { 12112, 10, -4 }, { -448, 10, -4 }, { 1299, 10, -4 }, { -25035, 10, -4 }, { -12117, 10, -4 }, { 11555, 10, -4 }, { 2247, 10, -4 }, { -269, 10, -4 }, { 4053, 10, -4 }, { -5074, 10, -4 }, { 1047, 10, -3 }, { 2353, 10, -3 }, { -30463, 10, -4 }, { -4171, 10, -4 }, { 11373, 10, -4 }, { 5015, 10, -4 }, { 11711, 10, -4 }, { 23621, 10, -4 }, { -5379, 10, -4 }, { -23816, 10, -4 }, { -32427, 10, -4 }, { -9212, 10, -4 }, { -11477, 10, -4 }, { 162, 10, -2 }, { 32899, 10, -4 }, { -32241, 10, -4 }, { -23776, 10, -4 }, { -40017, 10, -4 }, { -993, 10, -3 }, { 17796, 10, -4 }, { 15056, 10, -4 }, { 3811, 10, -4 }, { 11724, 10, -4 }, { 32954, 10, -4 }, { -15552, 10, -4 }, { -4357, 10, -4 }, { -4158, 10, -4 } }, z { { -5647, 10, -4 }, { -3049, 10, -4 }, { 971, 10, -4 }, { -1252, 10, -4 }, { -495, 10, -4 }, { -5173, 10, -4 }, { -3245, 10, -4 }, { 538, 10, -4 }, { 485, 10, -4 }, { -1349, 10, -4 }, { 2331, 10, -4 }, { 10194, 10, -4 }, { -8301, 10, -4 }, { 2167, 10, -4 }, { 7763, 10, -4 }, { 11117, 10, -4 }, { -7378, 10, -4 }, { 3323, 10, -4 }, { 289, 10, -4 }, { 2036, 10, -4 }, { -5325, 10, -4 }, { -12845, 10, -4 }, { -9202, 10, -4 }, { -288, 10, -3 }, { 17138, 10, -4 }, { -15934, 10, -4 }, { 3586, 10, -4 }, { 15042, 10, -4 }, { 12497, 10, -4 }, { 5924, 10, -4 }, { 18721, 10, -4 }, { -14298, 10, -4 }, { 383, 10, -4 }, { 13767, 10, -4 }, { 146, 10, -4 }, { 3304, 10, -4 }, { -2339, 10, -4 }, { -4333, 10, -4 }, { -15898, 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 "02A2D54300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 606462, 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 { 30475, 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 { "10319926 262 18199449087603130290", "10411042 1 17979633760769256143", "10616163 171 18410011065395215427", "11315181 36 18188205502950977236", "11545043 162 18130505323084806538", "11796584 16 18131354094886196230", "12107183 9 17902502693272131666", "12236239 1 18114180835223938440", "12293681 160 17702658823105160105", "12390115 104 18058741178371798809", "12403259 415 17846214510027641480", "12403814 3 17894344459007808365", "12616971 3 17385442133552534820", "12788726 201 17973457773279123187", "13140716 1 18268995474239868625", "13167823 11 18334857259940977062", "13583140 156 17704066326594534198", "13760787 19 18333446534750909082", "14420673 8 18266460911091802054", "15042514 8 18338520862813197543", "16752209 62 18270388507568568623", "17844677 252 18339648953195260400", "19489759 90 18059852852771677325", "20645477 56 18341613694079092353", "20645477 70 16271935861606572764", "20681677 155 18408884027548327824", "21033648 29 17631997733219072032", "21236236 1 18342455971815544847", "21267235 1 18335709363702941635", "22182313 1 17987257610564720215", "22224240 67 18343029853220585257", "23175994 123 16845577538978953528", "23402539 116 18201994426292509028", "23557571 272 18201723967895979556", "23559900 14 18131349700965502776", "23598288 3 18268432519501136223", "312423 11 18042133231068808396", "335352 9 18411699885169434325", "3545911 37 18411982438372599500", "4073 2 18261678155943725170", "4214541 1 18411136939742971492", "474 4 17386856182710381924", "5104073 3 18336822095889083888", "5265222 85 18057893627358999230", "559249 180 18410290294541698278", "58051976 100 18335700563599853796", "59755656 215 18270686355519462942", "59755656 520 18335980883061693255", "7097593 13 18042953298997175626", "9709674 26 18343305846737617231", "9981440 41 18411139108896966531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41634, 10, -2 }, { 1202, 10, -2 }, { 258, 10, -2 }, { 87, 10, -2 }, { 1369, 10, -2 }, { 123, 10, -2 }, { -7, 10, -2 }, { -218, 10, -2 }, { -17, 10, -2 }, { -428, 10, -2 }, { -8, 10, -2 }, { 47, 10, -2 }, { 13, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 902407, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2266, 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 "2010.05.05" }, value ivec { 1, 2, 5, 4, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.48", "20 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.63", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "4 0.12", "5 0.36", "6 0.3", "7 0.63", "8 0.18", "9 0.09" } }, { 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 { 3, 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 { "6", "1 1 acceptor", "1 21 hydrophobe", "1 3 acceptor", "6 2 3 4 5 7 8 rings", "6 4 8 10 14 19 20 rings", "6 9 11 12 13 16 17 rings" } } }, count { heavy-atom 21, 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 } } }