PC-Compounds ::= { { id { id cid 24729968 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 17 }, aid2 { 9, 17, 16, 28, 16, 6, 15, 6, 7, 8, 10, 9, 18, 11, 19, 12, 13, 20, 12, 21, 22, 14, 23, 15, 16, 24, 25, 26, 27 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, double, 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 }, conformers { { x { { -41259, 10, -4 }, { 48352, 10, -4 }, { 5304, 10, -3 }, { 8567, 10, -4 }, { -11024, 10, -4 }, { 3345, 10, -4 }, { -19312, 10, -4 }, { -16592, 10, -4 }, { -33167, 10, -4 }, { 10864, 10, -4 }, { -30447, 10, -4 }, { -38735, 10, -4 }, { 24629, 10, -4 }, { 30372, 10, -4 }, { 2198, 10, -3 }, { 44716, 10, -4 }, { -5533, 10, -3 }, { -15097, 10, -4 }, { -10309, 10, -4 }, { 6342, 10, -4 }, { -34773, 10, -4 }, { -49403, 10, -4 }, { 30719, 10, -4 }, { 25602, 10, -4 }, { -60229, 10, -4 }, { -58774, 10, -4 }, { -58323, 10, -4 }, { 58046, 10, -4 } }, y { { -15204, 10, -4 }, { -13418, 10, -4 }, { 3379, 10, -4 }, { -7075, 10, -4 }, { 4332, 10, -4 }, { 2924, 10, -4 }, { -6241, 10, -4 }, { 16256, 10, -4 }, { -4889, 10, -4 }, { 11379, 10, -4 }, { 17607, 10, -4 }, { 7035, 10, -4 }, { 9448, 10, -4 }, { -736, 10, -4 }, { -865, 10, -3 }, { -3006, 10, -4 }, { -1314, 10, -3 }, { -15582, 10, -4 }, { 24598, 10, -4 }, { 19286, 10, -4 }, { 26892, 10, -4 }, { 8762, 10, -4 }, { 15957, 10, -4 }, { -16811, 10, -4 }, { -22349, 10, -4 }, { -5119, 10, -4 }, { -11509, 10, -4 }, { -14918, 10, -4 } }, z { { -5419, 10, -4 }, { 7227, 10, -4 }, { -7207, 10, -4 }, { 7691, 10, -4 }, { 1123, 10, -4 }, { 239, 10, -4 }, { -2631, 10, -4 }, { 5749, 10, -4 }, { -1762, 10, -4 }, { -7758, 10, -4 }, { 6617, 10, -4 }, { 2862, 10, -4 }, { -8133, 10, -4 }, { -606, 10, -4 }, { 7071, 10, -4 }, { -79, 10, -3 }, { -4271, 10, -4 }, { -6286, 10, -4 }, { 8782, 10, -4 }, { -1366, 10, -3 }, { 10232, 10, -4 }, { 3793, 10, -4 }, { -14348, 10, -4 }, { 1324, 10, -3 }, { -7598, 10, -4 }, { -10887, 10, -4 }, { 6138, 10, -4 }, { 7077, 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 "0179597000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622768, 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 { 35583, 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 { "10465860 250 17632292350426631320", "10616163 171 18413672422110121639", "10912923 1 18408326562437117408", "11046707 91 18342736325810910017", "11471102 20 17530685411905179140", "11578080 2 18118654756306365597", "11806522 49 18335420179544758220", "12107183 9 17618222810563940954", "12236239 1 18334577927883986737", "13167823 11 18412262809621992286", "13288520 33 18272653450271790829", "13583140 156 17059476445020439282", "13690532 89 18333448750658653926", "13760787 5 17313393301173953124", "13862211 1 17967526836408788034", "14251752 14 18334285449897376821", "14576447 43 18334290993766693402", "17834072 33 18409450301785505956", "17862501 102 18409728452314948736", "18186145 218 16515404092577931881", "19026448 4 17346598539405805240", "19422 9 18409733958288987837", "200 152 18333730230320540085", "20279233 1 16271928194710199125", "20281475 54 18335415713010996018", "20300324 65 18413390938542813841", "20612939 158 17604155921281991636", "20645477 70 16081635695905893626", "21267235 1 18410864282465988311", "21426921 1 18342458102267400017", "221490 88 17824835682671829571", "22646028 1 18335419058421117970", "22646028 28 18410011048283489287", "2297311 6 17775295962264181564", "23175994 123 15841552963714238873", "23402539 116 18341891883621943749", "23402655 69 18113897109399690749", "23557571 272 17560810913287535705", "23559900 14 18342449395941319369", "29717793 49 18412262839649613311", "3286 77 18412259566716195996", "34797466 226 17489034867963689492", "4214541 1 18341332206122495297", "465052 167 18056484078964096207", "474 4 17897170341298880956", "5104073 3 18343303677647063145", "559249 180 18336260142183458063", "573450 72 18339921519840087200", "602551 16 17346309449035685766", "67856867 119 18338516473066815164", "7495541 125 17489583502268464768", "77492 1 18334582325877919241", "77779 3 18271808990987305608", "9709674 26 18340778073716158598", "9981440 41 17325493701316107936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32726, 10, -2 }, { 1093, 10, -2 }, { 155, 10, -2 }, { 87, 10, -2 }, { 219, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -399, 10, -2 }, { -96, 10, -2 }, { -132, 10, -2 }, { 11, 10, -2 }, { 25, 10, -2 }, { 5, 10, -2 }, { -129, 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 { 710238, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1786, 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, 7, 4, 6, 9, 5, 8, 2, 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 { "24", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.16", "16 0.63", "17 0.28", "18 0.15", "19 0.15", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.5", "3 -0.57", "4 -0.62", "6 0.31", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 16 anion", "6 4 6 10 13 14 15 rings", "6 5 7 8 9 11 12 rings" } } }, count { heavy-atom 17, 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 } } }