PC-Compounds ::= { { id { id cid 68297103 }, 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 { s, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 15, 16, 6, 8, 6, 9, 10, 22, 15, 17, 7, 23, 8, 24, 25, 26, 27, 10, 12, 13, 13, 14, 15, 14, 28, 29, 30, 17, 18, 19, 20, 31, 21, 32, 21, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 3, bottom 7, below 23, 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 { { 25605, 10, -4 }, { -61156, 10, -4 }, { -38841, 10, -4 }, { -2524, 10, -3 }, { 23758, 10, -4 }, { -46922, 10, -4 }, { -47889, 10, -4 }, { -62912, 10, -4 }, { -25301, 10, -4 }, { -18475, 10, -4 }, { 2431, 10, -4 }, { -18261, 10, -4 }, { -4609, 10, -4 }, { -4395, 10, -4 }, { 16783, 10, -4 }, { 40227, 10, -4 }, { 37224, 10, -4 }, { 53405, 10, -4 }, { 47805, 10, -4 }, { 63689, 10, -4 }, { 60948, 10, -4 }, { -17872, 10, -4 }, { -44432, 10, -4 }, { -44687, 10, -4 }, { -43358, 10, -4 }, { -68839, 10, -4 }, { -67494, 10, -4 }, { -23421, 10, -4 }, { 1039, 10, -4 }, { 436, 10, -4 }, { 5562, 10, -3 }, { 45776, 10, -4 }, { 73961, 10, -4 }, { 69076, 10, -4 }, { -25169, 10, -4 }, { -1287, 10, -3 }, { -10909, 10, -4 } }, y { { -16497, 10, -4 }, { -8295, 10, -4 }, { -3086, 10, -4 }, { 21111, 10, -4 }, { 7723, 10, -4 }, { -9527, 10, -4 }, { -2365, 10, -4 }, { -2296, 10, -4 }, { -2831, 10, -4 }, { 9311, 10, -4 }, { -2583, 10, -4 }, { -14848, 10, -4 }, { 9434, 10, -4 }, { -14725, 10, -4 }, { -2461, 10, -4 }, { -8525, 10, -4 }, { 4398, 10, -4 }, { -13359, 10, -4 }, { 12759, 10, -4 }, { -4881, 10, -4 }, { 8012, 10, -4 }, { 33529, 10, -4 }, { -20172, 10, -4 }, { -8265, 10, -4 }, { 7576, 10, -4 }, { -8711, 10, -4 }, { 7607, 10, -4 }, { -24388, 10, -4 }, { 18684, 10, -4 }, { -24416, 10, -4 }, { -23414, 10, -4 }, { 22849, 10, -4 }, { -8427, 10, -4 }, { 14464, 10, -4 }, { 41645, 10, -4 }, { 34474, 10, -4 }, { 3448, 10, -3 } }, z { { 5648, 10, -4 }, { -386, 10, -4 }, { 752, 10, -3 }, { 6044, 10, -4 }, { -3022, 10, -4 }, { -2597, 10, -4 }, { -16019, 10, -4 }, { -13423, 10, -4 }, { 6041, 10, -4 }, { 5298, 10, -4 }, { 3011, 10, -4 }, { 527, 10, -3 }, { 3784, 10, -4 }, { 3753, 10, -4 }, { 1443, 10, -4 }, { 1182, 10, -4 }, { -3229, 10, -4 }, { 1554, 10, -4 }, { -7409, 10, -4 }, { -2637, 10, -4 }, { -7064, 10, -4 }, { 5241, 10, -4 }, { -3522, 10, -4 }, { -24643, 10, -4 }, { -16439, 10, -4 }, { -20005, 10, -4 }, { -12718, 10, -4 }, { 5906, 10, -4 }, { 3214, 10, -4 }, { 2977, 10, -4 }, { 4998, 10, -4 }, { -10887, 10, -4 }, { -2427, 10, -4 }, { -10285, 10, -4 }, { 6029, 10, -4 }, { -4449, 10, -4 }, { 13632, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0412218F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692146, 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 { 40703, 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 { "10366900 7 18343585157182491370", "10595046 47 18411421679147950344", "10670039 82 18335435530396477060", "10906281 52 18340786870367908331", "11315181 36 18041006154657457016", "11405975 8 8213846073153028878", "12107183 9 17686620139637038994", "12166972 35 17967535704846347981", "12236239 1 18408886226350251338", "12403260 363 18410857629556437160", "12670543 26 18334571330940768863", "12788726 201 18339636755171590267", "13288520 33 16630526250415076015", "13533116 47 18410852136372646794", "13540713 5 18122337974583084795", "13862211 1 18272087219011185283", "13911987 19 18336256899842086527", "13914758 101 16660631917812318632", "14123256 10 18342457057983308839", "1420 363 13183025128829053270", "14347332 77 18058171631031774734", "14508225 48 18411131446675608989", "15131766 46 16228317325348154926", "15183329 4 17895185580912592381", "15196674 1 18336834091822262280", "15238133 3 13334734604921146294", "16087824 20 18269838602834695641", "17980427 23 18336559239321625877", "1813 80 14189305876168070664", "18222031 100 17346877874913724816", "18769570 83 14707201102773486823", "200 152 18411416207037679855", "2026 5 17344929421227479950", "21033648 29 13768500837715398292", "21065198 48 18262521395124941938", "21150785 3 18187642539959978719", "21236236 1 18342178826255805841", "21267235 1 18337403677379064018", "21424621 283 15647605650300877341", "21637258 2 15841543090143451349", "21792961 116 18259981557893796235", "22122407 14 15213316235018992508", "221357 26 18343865520089836448", "23198884 109 16370720422878515455", "23402539 116 18342739602844719501", "23522609 53 17844276048952494233", "23559900 14 18338231694974995264", "25147074 1 18265891350607998259", "266924 87 18266455413216482943", "283562 15 18340208488602209073", "2838139 119 16081360869770575015", "29717793 49 18342741797715536854", "300161 21 18114460158606676202", "3004659 81 18186517709531335930", "3009799 131 18186515514650112461", "34797466 226 17346605205627779660", "3545911 37 18113902684135333010", "3633792 109 17822845382095000255", "4214541 1 18336835199887070272", "4325135 7 18272933812535564918", "474 4 17531539775648174788", "504579 68 18334587858444429492", "5104073 3 18335146345884671312", "5171179 24 17988629835984991153", "5283173 99 17968086483121012661", "57003041 33 18412825789661244831", "59755656 215 18408604742989763358", "59755656 520 17023178362026666715", "7495541 125 17132111368741630898", "9709674 26 18339373954860881818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43401, 10, -2 }, { 1563, 10, -2 }, { 208, 10, -2 }, { 1, 10, 0 }, { 142, 10, -2 }, { 164, 10, -2 }, { -26, 10, -2 }, { -224, 10, -2 }, { -586, 10, -2 }, { -54, 10, -2 }, { 53, 10, -2 }, { -97, 10, -2 }, { 5, 10, -2 }, { -102, 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 { 941777, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2398, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 14, 13, 5, 11, 9, 12, 10, 6, 7, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.08", "11 0.05", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.33", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.52", "20 -0.15", "21 -0.15", "22 0.28", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.57", "6 0.52", "8 0.26", "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 { 48, 10, -1 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "4 2 6 7 8 rings", "5 1 5 15 16 17 rings", "6 16 17 18 19 20 21 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 22, 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 1 } } }