PC-Compound ::= { id { id cid 3162043 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 22, 25, 12, 21, 10, 12, 26, 8, 11, 9, 21, 29, 8, 9, 13, 12, 14, 11, 15, 16, 17, 27, 18, 28, 19, 30, 20, 31, 18, 32, 33, 20, 34, 35, 22, 23, 24, 36, 25, 37, 38 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 13553, 10, -4 }, { -8022, 10, -4 }, { 40313, 10, -4 }, { -24257, 10, -4 }, { -16162, 10, -4 }, { 17244, 10, -4 }, { 1926, 10, -4 }, { -9692, 10, -4 }, { 14824, 10, -4 }, { -31059, 10, -4 }, { -26993, 10, -4 }, { -13785, 10, -4 }, { -26, 10, -3 }, { 2556, 10, -3 }, { -41787, 10, -4 }, { -33877, 10, -4 }, { 10477, 10, -4 }, { 23387, 10, -4 }, { -48566, 10, -4 }, { -44622, 10, -4 }, { 29526, 10, -4 }, { 28745, 10, -4 }, { 38906, 10, -4 }, { 34116, 10, -4 }, { 20504, 10, -4 }, { -2736, 10, -3 }, { -10275, 10, -4 }, { 35863, 10, -4 }, { 9056, 10, -4 }, { -44932, 10, -4 }, { -30898, 10, -4 }, { 8784, 10, -4 }, { 31736, 10, -4 }, { -56925, 10, -4 }, { -49905, 10, -4 }, { 49273, 10, -4 }, { 40339, 10, -4 }, { 14307, 10, -4 } }, y { { -2611, 10, -3 }, { 13818, 10, -4 }, { 846, 10, -4 }, { -263, 10, -4 }, { 7477, 10, -4 }, { 206, 10, -3 }, { 20925, 10, -4 }, { 12038, 10, -4 }, { 15805, 10, -4 }, { -5268, 10, -4 }, { -1217, 10, -4 }, { 8599, 10, -4 }, { 3467, 10, -3 }, { 2445, 10, -3 }, { -14043, 10, -4 }, { -6109, 10, -4 }, { 43313, 10, -4 }, { 38204, 10, -4 }, { -18849, 10, -4 }, { -14883, 10, -4 }, { -4732, 10, -4 }, { -19341, 10, -4 }, { -28201, 10, -4 }, { -41443, 10, -4 }, { -41745, 10, -4 }, { -3056, 10, -4 }, { 38769, 10, -4 }, { 21442, 10, -4 }, { -3752, 10, -4 }, { -17155, 10, -4 }, { -3128, 10, -4 }, { 54023, 10, -4 }, { 4495, 10, -3 }, { -25674, 10, -4 }, { -18631, 10, -4 }, { -25692, 10, -4 }, { -50298, 10, -4 }, { -50398, 10, -4 } }, z { { -2416, 10, -4 }, { -25294, 10, -4 }, { 423, 10, -3 }, { -17031, 10, -4 }, { 8666, 10, -4 }, { 1219, 10, -4 }, { 672, 10, -4 }, { -1625, 10, -4 }, { 1998, 10, -4 }, { -5902, 10, -4 }, { 6809, 10, -4 }, { -15858, 10, -4 }, { 1481, 10, -4 }, { 4139, 10, -4 }, { -7606, 10, -4 }, { 17957, 10, -4 }, { 3624, 10, -4 }, { 4953, 10, -4 }, { 358, 10, -3 }, { 16352, 10, -4 }, { 2328, 10, -4 }, { 616, 10, -4 }, { 1179, 10, -4 }, { -993, 10, -4 }, { -3079, 10, -4 }, { -2629, 10, -3 }, { 454, 10, -4 }, { 5285, 10, -4 }, { -394, 10, -4 }, { -17529, 10, -4 }, { 2798, 10, -3 }, { 4255, 10, -4 }, { 6621, 10, -4 }, { 2352, 10, -4 }, { 25071, 10, -4 }, { 3017, 10, -4 }, { -1024, 10, -4 }, { -4961, 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 "00303FBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 765946, 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 { 45703, 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 { "10064457 181 17547015585670354705", "10670039 82 9720799387245203530", "107951 10 16468126939245460814", "1100329 8 18052815038504932136", "11370993 70 17834958946669359945", "114674 6 18260268593867049987", "11513181 2 17482002541605411214", "11582403 64 15950400324297690773", "12107183 9 18198640847799113745", "12156800 1 15017759029268978947", "12553582 1 18340771451171623374", "13140716 1 18124314075950631522", "13533116 47 18337683031000685339", "13785724 45 18127430972609823831", "138480 1 18411699880974608978", "13911987 19 18336259146210319724", "14251757 5 17117778946932458694", "14659021 117 17472960823719389826", "14844126 61 17615969907171053210", "14863182 85 17901683870441668357", "14866123 147 17619066132104410297", "15422964 175 18410849924184609104", "17138139 8 16693555990426731111", "17974551 9 18199767863949151561", "19930381 70 18410855490293419835", "20028762 73 17985263234248504374", "20101258 96 18125444107610822474", "20645477 70 18191289671536854861", "20775530 9 18189060793547598610", "21133410 38 17622747709653012099", "21197605 99 17615134716552983123", "21285901 2 17604977269394806343", "21421861 104 18056787457956797323", "21796203 349 18265357099848023914", "23559900 14 18410566319157476753", "23728640 28 17114941094224406666", "23845131 108 17333079231903785177", "3383291 50 17113814094816875667", "3421961 26 18411140255251749177", "3737641 26 18269567056909028998", "445580 42 17469884381389112258", "463206 1 18408046208009813563", "5309563 4 18411699842204228938", "59755656 520 17693659625126863168", "613672 6 18194381330414600986", "6443956 14 18408889516543048473", "6669772 16 18124885809761325364", "7097593 13 18200889408722141121", "86090 222 17604730978696051691", "9709674 26 17406264435646375030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49166, 10, -2 }, { 807, 10, -2 }, { 584, 10, -2 }, { 137, 10, -2 }, { 564, 10, -2 }, { 94, 10, -2 }, { 46, 10, -2 }, { -792, 10, -2 }, { -191, 10, -2 }, { -746, 10, -2 }, { -39, 10, -2 }, { 161, 10, -2 }, { 15, 10, -2 }, { 101, 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 { 1082939, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2638, 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, 24, 16, 18, 19, 25, 4, 20, 22, 13, 14, 8, 11, 21, 2, 23, 3, 17, 12, 9, 7, 6, 10, 15, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.08", "10 0.12", "11 0.18", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.71", "22 -0.05", "23 -0.15", "24 -0.15", "25 -0.11", "26 0.37", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.55", "5 -0.63", "6 -0.55", "7 0.09", "8 0.36", "9 0.12" } }, { 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 { 4, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "5 1 22 23 24 25 rings", "6 10 11 15 16 19 20 rings", "6 4 5 8 10 11 12 rings", "6 7 9 13 14 17 18 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 8 } }