PC-Compounds ::= { { id { id cid 6603866 }, 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, 39, 40, 41, 42, 43 }, element { o, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 13, 43, 3, 9, 10, 4, 5, 19, 6, 20, 21, 7, 22, 23, 8, 24, 25, 8, 13, 14, 11, 26, 27, 12, 28, 29, 17, 30, 31, 18, 32, 33, 15, 16, 34, 16, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 4, below 19, parity counterclockwise, 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, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 26343, 10, -4 }, { -1958, 10, -3 }, { -6543, 10, -4 }, { -2856, 10, -4 }, { 4232, 10, -4 }, { 10228, 10, -4 }, { 18255, 10, -4 }, { 21127, 10, -4 }, { -29866, 10, -4 }, { -23102, 10, -4 }, { -43392, 10, -4 }, { -23398, 10, -4 }, { 28727, 10, -4 }, { 34364, 10, -4 }, { 41855, 10, -4 }, { 44669, 10, -4 }, { -54233, 10, -4 }, { -26829, 10, -4 }, { -6638, 10, -4 }, { -10132, 10, -4 }, { -1831, 10, -4 }, { 3576, 10, -4 }, { 2725, 10, -4 }, { 8408, 10, -4 }, { 13609, 10, -4 }, { -30485, 10, -4 }, { -27943, 10, -4 }, { -32535, 10, -4 }, { -16073, 10, -4 }, { -42814, 10, -4 }, { -46941, 10, -4 }, { -13774, 10, -4 }, { -30894, 10, -4 }, { 36709, 10, -4 }, { 4993, 10, -3 }, { 54883, 10, -4 }, { -55356, 10, -4 }, { -51892, 10, -4 }, { -63856, 10, -4 }, { -3667, 10, -3 }, { -19418, 10, -4 }, { -27028, 10, -4 }, { 17812, 10, -4 } }, y { { 22708, 10, -4 }, { -102, 10, -3 }, { -3679, 10, -4 }, { -18424, 10, -4 }, { 5204, 10, -4 }, { -21522, 10, -4 }, { 1286, 10, -4 }, { -11455, 10, -4 }, { -9474, 10, -4 }, { 13108, 10, -4 }, { -6914, 10, -4 }, { 17042, 10, -4 }, { 10382, 10, -4 }, { -14705, 10, -4 }, { 6993, 10, -4 }, { -5538, 10, -4 }, { -15748, 10, -4 }, { 31756, 10, -4 }, { -2058, 10, -4 }, { -2539, 10, -3 }, { -20843, 10, -4 }, { 4828, 10, -4 }, { 15528, 10, -4 }, { -21721, 10, -4 }, { -31526, 10, -4 }, { -8653, 10, -4 }, { -20019, 10, -4 }, { 1563, 10, -3 }, { 1948, 10, -3 }, { -8681, 10, -4 }, { 3311, 10, -4 }, { 15737, 10, -4 }, { 11415, 10, -4 }, { -24442, 10, -4 }, { 14079, 10, -4 }, { -8181, 10, -4 }, { -13881, 10, -4 }, { -26348, 10, -4 }, { -13744, 10, -4 }, { 34014, 10, -4 }, { 38125, 10, -4 }, { 34398, 10, -4 }, { 22856, 10, -4 } }, z { { 9663, 10, -4 }, { 5875, 10, -4 }, { -187, 10, -4 }, { 1548, 10, -4 }, { 6186, 10, -4 }, { -5733, 10, -4 }, { 219, 10, -3 }, { -3035, 10, -4 }, { -183, 10, -4 }, { 4459, 10, -4 }, { 6416, 10, -4 }, { -1029, 10, -3 }, { 4312, 10, -4 }, { -637, 10, -3 }, { 105, 10, -3 }, { -4309, 10, -4 }, { 436, 10, -4 }, { -12029, 10, -4 }, { -11037, 10, -4 }, { -2684, 10, -4 }, { 12212, 10, -4 }, { 17139, 10, -4 }, { 2859, 10, -4 }, { -16554, 10, -4 }, { -277, 10, -3 }, { -11089, 10, -4 }, { 1989, 10, -4 }, { 9387, 10, -4 }, { 9948, 10, -4 }, { 17224, 10, -4 }, { 4886, 10, -4 }, { -15298, 10, -4 }, { -1593, 10, -3 }, { -10604, 10, -4 }, { 2681, 10, -4 }, { -6888, 10, -4 }, { -10293, 10, -4 }, { 1856, 10, -4 }, { 5255, 10, -4 }, { -7796, 10, -4 }, { -7092, 10, -4 }, { -22651, 10, -4 }, { 14275, 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 "0064C45A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 411351, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30467, 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 18114472222584372066", "10498660 4 18040991800418214517", "10608611 8 18410571751889997380", "10646746 165 18261670364086813156", "11471102 20 18272938245321836602", "12236239 1 16845581928208851867", "12403259 226 18410853239809645200", "12403259 415 18343015597459231816", "12403260 363 18333446534692789094", "12654215 9 18196085552447412412", "12670546 56 17240476984212305162", "12730499 353 18120092780534933117", "13464514 151 17907011781641229364", "15196674 1 18342181033647085978", "15219456 202 18412262796367623932", "15961568 22 17896040017359660420", "16945 1 18129383692238318778", "17357779 13 18335125528019983573", "17802600 8 18411419514020163962", "18186145 218 18200879478746962474", "19433438 38 18410012100587413010", "200 152 17918275355181907835", "20510252 161 18410293597160416169", "20645477 70 18131075921979745814", "20681677 76 18337667516797765285", "21267235 1 18201169797172651126", "21524375 3 18411985784194697914", "21652331 79 18410293648362205463", "221357 26 18342459222704705518", "221490 88 18341055099322879014", "22182937 141 18196374719537236985", "23402539 116 18187642531433256607", "23557571 272 18113618980539730581", "23559900 14 17980476763891009742", "238 59 18055041359823707213", "25 1 18195526995934402476", "2748010 2 18413105048308204152", "2871803 45 18408882936663953811", "3268164 11 17894344463149405189", "3286 77 18408322155642617446", "350125 39 18412268341228652688", "3524813 1 18412259558173558744", "5104073 3 18341896242723709986", "5281201 14 18341337708281264604", "5283173 99 18040984108917595709", "6049 1 18411979131037090377", "621550 34 18340482369691682993", "6438718 38 16198471901364635384", "69090 78 18201439220006963950", "6913067 236 18268410486471524283", "81228 2 17621578941043597530", "9709674 26 18341903986471064191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35958, 10, -2 }, { 92, 10, -1 }, { 267, 10, -2 }, { 93, 10, -2 }, { 307, 10, -2 }, { 148, 10, -2 }, { 9, 10, -2 }, { -157, 10, -2 }, { 12, 10, -2 }, { 159, 10, -2 }, { 69, 10, -2 }, { 16, 10, -2 }, { 36, 10, -2 }, { 155, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 737716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2082, 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, 5, 6, 4, 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 { "17", "1 -0.53", "10 0.27", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.81", "3 0.27", "34 0.15", "35 0.15", "36 0.15", "43 0.45", "5 0.14", "6 0.14", "7 -0.14", "8 -0.14", "9 0.27" } }, { 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 { 58, 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 { "6", "1 1 donor", "1 17 hydrophobe", "1 18 hydrophobe", "1 2 cation", "6 3 4 5 6 7 8 rings", "6 7 8 13 14 15 16 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }