PC-Compounds ::= { { id { id cid 841556 }, 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, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 11, 12, 14, 18, 15, 23, 17, 22, 14, 15, 16, 11, 16, 27, 10, 12, 13, 11, 14, 15, 24, 25, 26, 17, 19, 20, 28, 29, 21, 30, 31, 32, 33, 22, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 13725, 10, -4 }, { -9898, 10, -4 }, { 40533, 10, -4 }, { -37014, 10, -4 }, { 703, 10, -3 }, { 50959, 10, -4 }, { -9931, 10, -4 }, { -10481, 10, -4 }, { 23607, 10, -4 }, { 9453, 10, -4 }, { 2865, 10, -4 }, { 27295, 10, -4 }, { 33247, 10, -4 }, { 2476, 10, -4 }, { 40364, 10, -4 }, { -16335, 10, -4 }, { -31052, 10, -4 }, { -17378, 10, -4 }, { -3955, 10, -3 }, { -30572, 10, -4 }, { -52376, 10, -4 }, { -50295, 10, -4 }, { 53328, 10, -4 }, { 36919, 10, -4 }, { 41824, 10, -4 }, { 28869, 10, -4 }, { -16782, 10, -4 }, { -11674, 10, -4 }, { -19196, 10, -4 }, { -37202, 10, -4 }, { -3656, 10, -3 }, { -36294, 10, -4 }, { -28904, 10, -4 }, { -61942, 10, -4 }, { -56858, 10, -4 }, { 59088, 10, -4 }, { 51706, 10, -4 }, { 58733, 10, -4 } }, y { { 13322, 10, -4 }, { -24583, 10, -4 }, { 22395, 10, -4 }, { 4373, 10, -4 }, { -34419, 10, -4 }, { 2026, 10, -4 }, { 26461, 10, -4 }, { 3184, 10, -4 }, { -10334, 10, -4 }, { -11925, 10, -4 }, { 144, 10, -4 }, { 2891, 10, -4 }, { -21605, 10, -4 }, { -24491, 10, -4 }, { 8603, 10, -4 }, { 16017, 10, -4 }, { 16239, 10, -4 }, { -36773, 10, -4 }, { 26618, 10, -4 }, { -34911, 10, -4 }, { 20765, 10, -4 }, { 722, 10, -3 }, { 28783, 10, -4 }, { -22853, 10, -4 }, { -20024, 10, -4 }, { -31077, 10, -4 }, { -4759, 10, -4 }, { -44837, 10, -4 }, { -39277, 10, -4 }, { 37104, 10, -4 }, { -44053, 10, -4 }, { -2674, 10, -3 }, { -32199, 10, -4 }, { 25789, 10, -4 }, { -1284, 10, -4 }, { 26763, 10, -4 }, { 39562, 10, -4 }, { 25337, 10, -4 } }, z { { -574, 10, -4 }, { -3408, 10, -4 }, { -1833, 10, -4 }, { 2017, 10, -4 }, { 8522, 10, -4 }, { -422, 10, -4 }, { -1145, 10, -4 }, { 721, 10, -4 }, { 1109, 10, -4 }, { 1519, 10, -4 }, { 692, 10, -4 }, { -18, 10, -4 }, { 1813, 10, -4 }, { 266, 10, -3 }, { -734, 10, -4 }, { -184, 10, -4 }, { 576, 10, -4 }, { -2656, 10, -4 }, { 44, 10, -4 }, { -984, 10, -3 }, { 128, 10, -3 }, { 2454, 10, -4 }, { -2594, 10, -4 }, { 1205, 10, -3 }, { -4794, 10, -4 }, { -1447, 10, -4 }, { 1559, 10, -4 }, { -7394, 10, -4 }, { 7852, 10, -4 }, { -1074, 10, -4 }, { -9461, 10, -4 }, { -5322, 10, -4 }, { -20317, 10, -4 }, { 1311, 10, -4 }, { 3607, 10, -4 }, { 6484, 10, -4 }, { -3418, 10, -4 }, { -11458, 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 "000CD75400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 478251, 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 { 35523, 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 { "10050765 1 18339361985371927630", "10090160 65 18334854983297522133", "10411042 1 17328865392034477715", "10493431 412 18409730685550697789", "10871710 139 18266740362721938047", "1100329 8 18338510829616788954", "11135609 187 18337094702228261541", "11578080 2 17201904033008581874", "12107183 9 18335408034173804906", "12553582 1 16682605382857940363", "12788726 201 18048589619308537930", "13140716 1 18334292050587351754", "13540713 5 18262786467690549594", "13583140 156 16734368427155560946", "13590594 115 17762060239301297179", "138480 1 17402331469463235327", "14765038 42 18129964342136965969", "14787075 74 18272366486348435997", "14790565 3 18339929212237823049", "14931854 50 18196345196480476719", "15196674 1 18337674109862883809", "16087824 20 18339643473529744943", "17138139 8 17770742906958654767", "18681886 176 18050842226512933730", "19427546 62 18337674092720015793", "19591789 44 18338516322415158475", "20028762 73 18128526068758239823", "20642791 13 18123746715107826388", "20645477 70 17975692793319733869", "21197605 99 18337122211456810875", "21236236 1 18268993261793647190", "21307412 95 17842867472485290174", "23227448 37 18340770446028100052", "23557571 272 18055084409030026892", "23558518 356 18115874186178403682", "23559900 14 17832418696947208921", "239999 70 18127414449305815686", "25147074 1 18187355580731640970", "283562 15 18120084245870679882", "3178227 256 18120949312529363186", "335352 9 18410013200900758022", "33824 294 18264209106370453377", "350125 39 18264208007154471420", "474 4 18337392643175693872", "474229 33 18409168801060135937", "5104073 3 18189623752470646561", "5171179 24 17556010638741596489", "5486654 2 18412548695345766013", "59554788 62 17749658671509551156", "59755656 520 18335137605404703260", "633830 44 18200314295184201157", "6438718 38 17989199391455259895", "7808743 9 18338232777660402440", "8272917 22 17981327785974739301", "9709674 26 17904769878128182035", "9999458 23 18190183390967105366" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43698, 10, -2 }, { 1038, 10, -2 }, { 477, 10, -2 }, { 69, 10, -2 }, { 37, 10, -2 }, { 372, 10, -2 }, { 2, 10, -2 }, { -918, 10, -2 }, { 31, 10, -2 }, { -176, 10, -2 }, { 43, 10, -2 }, { -11, 10, -2 }, { 25, 10, -2 }, { -114, 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 { 918364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2486, 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, 41, 46, 84, 5, 66, 23, 12, 17, 24, 67, 9, 62, 87, 57, 37, 73, 10, 50, 78, 36, 75, 6, 85, 70, 88, 89, 33, 38, 4, 49, 20, 81, 31, 65, 58, 18, 40, 11, 79, 56, 30, 52, 43, 76, 53, 63, 25, 55, 22, 7, 44, 26, 42, 86, 8, 82, 51, 83, 60, 3, 16, 71, 54, 28, 72, 15, 48, 21, 59, 35, 74, 39, 47, 29, 61, 19, 34, 2, 45, 68, 13, 77, 14, 32, 27, 69, 80, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "10 -0.09", "11 0.1", "12 -0.05", "13 0.18", "14 0.81", "15 0.81", "16 0.71", "17 0.05", "18 0.28", "19 -0.15", "2 -0.43", "21 -0.15", "22 -0.01", "23 0.28", "27 0.37", "3 -0.43", "30 0.15", "34 0.15", "35 0.15", "4 -0.28", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.18" } }, { 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 { 8, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 1 9 10 11 12 rings", "5 4 17 19 21 22 rings" } } }, count { heavy-atom 23, 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 5 } } }