PC-Compound ::= { id { id cid 5864901 }, 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 { cl, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 7, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 23, 23, 23 }, aid2 { 22, 3, 7, 11, 6, 26, 10, 11, 6, 11, 8, 9, 24, 13, 14, 10, 25, 12, 15, 16, 17, 27, 18, 28, 20, 29, 21, 30, 22, 31, 22, 32, 20, 21, 23, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 24, parity any, type tetrahedral } }, 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 { { -56169, 10, -4 }, { -11622, 10, -4 }, { -20166, 10, -4 }, { 11725, 10, -4 }, { -2603, 10, -4 }, { -14759, 10, -4 }, { -11685, 10, -4 }, { -22863, 10, -4 }, { 2068, 10, -4 }, { 12408, 10, -4 }, { -21, 10, -3 }, { 25471, 10, -4 }, { -27291, 10, -4 }, { -28727, 10, -4 }, { 28285, 10, -4 }, { 34975, 10, -4 }, { -37591, 10, -4 }, { -39027, 10, -4 }, { 50098, 10, -4 }, { 40596, 10, -4 }, { 47287, 10, -4 }, { -43459, 10, -4 }, { 63257, 10, -4 }, { -13029, 10, -4 }, { 3376, 10, -4 }, { -30172, 10, -4 }, { -22827, 10, -4 }, { -25352, 10, -4 }, { 20983, 10, -4 }, { 32932, 10, -4 }, { -40918, 10, -4 }, { -43504, 10, -4 }, { 42675, 10, -4 }, { 54613, 10, -4 }, { 67237, 10, -4 }, { 70468, 10, -4 }, { 62323, 10, -4 } }, y { { 31559, 10, -4 }, { -17414, 10, -4 }, { -27778, 10, -4 }, { -18573, 10, -4 }, { -36881, 10, -4 }, { -39199, 10, -4 }, { -5565, 10, -4 }, { 3776, 10, -4 }, { 808, 10, -4 }, { -5539, 10, -4 }, { -23667, 10, -4 }, { 1325, 10, -4 }, { 3893, 10, -4 }, { 12245, 10, -4 }, { 926, 10, -3 }, { -127, 10, -4 }, { 12486, 10, -4 }, { 20839, 10, -4 }, { 14284, 10, -4 }, { 15739, 10, -4 }, { 6351, 10, -4 }, { 2096, 10, -3 }, { 21219, 10, -4 }, { -8417, 10, -4 }, { 10852, 10, -4 }, { -26496, 10, -4 }, { -2429, 10, -4 }, { 12251, 10, -4 }, { 10482, 10, -4 }, { -6283, 10, -4 }, { 12504, 10, -4 }, { 27388, 10, -4 }, { 21878, 10, -4 }, { 5125, 10, -4 }, { 23716, 10, -4 }, { 14805, 10, -4 }, { 30622, 10, -4 } }, z { { 7384, 10, -4 }, { -957, 10, -4 }, { -2119, 10, -4 }, { 32, 10, -2 }, { 6222, 10, -4 }, { 313, 10, -3 }, { -9142, 10, -4 }, { -4984, 10, -4 }, { -767, 10, -3 }, { -1603, 10, -4 }, { 2993, 10, -4 }, { -524, 10, -4 }, { 8238, 10, -4 }, { -14386, 10, -4 }, { 10599, 10, -4 }, { -10634, 10, -4 }, { 12064, 10, -4 }, { -10561, 10, -4 }, { 1504, 10, -4 }, { 11613, 10, -4 }, { -962, 10, -3 }, { 2665, 10, -4 }, { 2587, 10, -4 }, { -19659, 10, -4 }, { -11643, 10, -4 }, { -2789, 10, -4 }, { 15863, 10, -4 }, { -24716, 10, -4 }, { 18563, 10, -4 }, { -19361, 10, -4 }, { 22412, 10, -4 }, { -17992, 10, -4 }, { 20336, 10, -4 }, { -17553, 10, -4 }, { -7307, 10, -4 }, { 775, 10, -3 }, { 8127, 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 "00597DC500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779292, 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 { 25521, 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 18336276634393709813", "10411042 1 17544476813322281034", "10493431 412 18409169904792981949", "105312 117 18411421730487136900", "11405975 8 18411136961829620762", "11796584 16 18411422822342721094", "12107183 9 18262221237325395690", "12390115 104 18411708694147182653", "12403259 118 17385446522471509365", "12788726 201 17828495995567231758", "13140716 1 18262797350557636835", "13878862 14 17614548256323064805", "13955234 65 17903362511660737195", "13965767 371 18113889425892959228", "14178342 30 18189333636140924814", "14251764 75 18198913517724264713", "14790565 3 18338524049162655172", "14848178 96 18341890745160600752", "15342168 16 18338798897457722797", "1741750 31 18411415124669244850", "17980427 26 18197204858957496983", "18222031 100 9078820883876467332", "19784866 34 18340485565242517697", "204376 136 18336263457760820269", "21033648 29 18412261731306139824", "21120745 212 17540559214831703039", "21401589 2 18342460360939844817", "21756936 100 18343015614259084804", "22079108 93 18342461443730454505", "22182937 141 18341613775514523169", "22224240 67 18410865348092631713", "23557571 272 18198628920389971964", "23558518 356 17899701455446004260", "23559900 14 18342742927882454540", "23845131 108 18335423418509619843", "283562 15 18265043824791456695", "2838139 119 17775275058938362224", "3004659 81 11815891249924179680", "3178227 256 17974576792627206970", "350125 39 18265618873556344445", "3729539 64 17905349337720436998", "38570 142 18058744489459092281", "4144715 1 18121218951573322472", "458136 41 18191871128272467127", "469060 322 18115598191738257587", "474 4 18197774410744753697", "495365 180 18046051663114364109", "5104073 3 18260547792579204322", "5252454 2 18336259072383218956", "57634706 229 18270418151506920016", "59755656 520 18410291402147128910", "621550 34 17971198015550161845", "633830 44 18200872859917750589", "6442390 28 18409174294407937307", "77188 2 17257654946225805283", "7808743 9 18335701693435222108", "81228 2 18046064023592891983", "9658208 31 18338252499854644806", "9862522 239 17749377153187632677" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45029, 10, -2 }, { 1176, 10, -2 }, { 387, 10, -2 }, { 119, 10, -2 }, { 648, 10, -2 }, { 392, 10, -2 }, { 1, 10, -1 }, { -1509, 10, -2 }, { -113, 10, -2 }, { -302, 10, -2 }, { -101, 10, -2 }, { -26, 10, -2 }, { -41, 10, -2 }, { 21, 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 { 989526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2449, 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 { 2, 5, 6, 3, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.18", "10 0.14", "11 0.71", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.44", "20 -0.15", "21 -0.15", "22 0.18", "23 0.14", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.62", "5 -0.21", "6 -0.06", "7 0.65", "8 -0.14", "9 -0.29" } }, { 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 { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "4 2 4 5 11 cation", "5 2 3 5 6 11 rings", "6 12 15 16 19 20 21 rings", "6 2 4 7 9 10 11 rings", "6 8 13 14 17 18 22 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }