PC-Compounds ::= { { id { id cid 2927361 }, 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 }, element { o, o, n, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 14, 16, 4, 8, 14, 6, 9, 10, 6, 7, 11, 12, 24, 25, 8, 15, 13, 26, 27, 28, 29, 30, 31, 19, 20, 32, 33, 34, 16, 17, 16, 18, 35, 18, 36, 37, 21, 38, 22, 39, 23, 40, 23, 41, 42 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 12, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 31392, 10, -4 }, { 43423, 10, -4 }, { 14043, 10, -4 }, { 3524, 10, -4 }, { -11206, 10, -4 }, { -6, 10, -1 }, { 897, 10, -4 }, { 12124, 10, -4 }, { -3965, 10, -4 }, { 9744, 10, -4 }, { -22554, 10, -4 }, { -1709, 10, -3 }, { 23108, 10, -4 }, { 2608, 10, -3 }, { 1402, 10, -4 }, { 32556, 10, -4 }, { 23756, 10, -4 }, { 12687, 10, -4 }, { -21142, 10, -4 }, { -34088, 10, -4 }, { -31384, 10, -4 }, { -4433, 10, -3 }, { -42978, 10, -4 }, { -1432, 10, -3 }, { -35, 10, -3 }, { 2557, 10, -4 }, { -7347, 10, -4 }, { -12652, 10, -4 }, { 16052, 10, -4 }, { 16017, 10, -4 }, { 1966, 10, -4 }, { -924, 10, -3 }, { -24378, 10, -4 }, { -22249, 10, -4 }, { -7044, 10, -4 }, { 3235, 10, -3 }, { 12657, 10, -4 }, { -12327, 10, -4 }, { -35415, 10, -4 }, { -30324, 10, -4 }, { -53358, 10, -4 }, { -50948, 10, -4 } }, y { { 22455, 10, -4 }, { -318, 10, -3 }, { 9509, 10, -4 }, { 18908, 10, -4 }, { -236, 10, -3 }, { 11999, 10, -4 }, { -1066, 10, -3 }, { -4336, 10, -4 }, { 2408, 10, -3 }, { 31099, 10, -4 }, { -1703, 10, -4 }, { -8433, 10, -4 }, { -11412, 10, -4 }, { 12173, 10, -4 }, { -24727, 10, -4 }, { -1483, 10, -4 }, { -25148, 10, -4 }, { -3183, 10, -3 }, { -8367, 10, -4 }, { 5551, 10, -4 }, { -777, 10, -3 }, { 6148, 10, -4 }, { -513, 10, -4 }, { 18754, 10, -4 }, { 11031, 10, -4 }, { 30355, 10, -4 }, { 15955, 10, -4 }, { 30123, 10, -4 }, { 27949, 10, -4 }, { 37054, 10, -4 }, { 37752, 10, -4 }, { -10315, 10, -4 }, { -1736, 10, -4 }, { -17931, 10, -4 }, { -30481, 10, -4 }, { -30588, 10, -4 }, { -42694, 10, -4 }, { -14039, 10, -4 }, { 10832, 10, -4 }, { -12924, 10, -4 }, { 11801, 10, -4 }, { -39, 10, -4 } }, z { { -8755, 10, -4 }, { -12265, 10, -4 }, { 1162, 10, -4 }, { 5316, 10, -4 }, { 11908, 10, -4 }, { 15593, 10, -4 }, { 7569, 10, -4 }, { 2456, 10, -4 }, { -7064, 10, -4 }, { 12499, 10, -4 }, { 1442, 10, -4 }, { 24965, 10, -4 }, { -2288, 10, -4 }, { -5156, 10, -4 }, { 7906, 10, -4 }, { -7293, 10, -4 }, { -202, 10, -3 }, { 3232, 10, -4 }, { -10682, 10, -4 }, { 4229, 10, -4 }, { -20133, 10, -4 }, { -522, 10, -3 }, { -17401, 10, -4 }, { 17959, 10, -4 }, { 25007, 10, -4 }, { -13257, 10, -4 }, { -13534, 10, -4 }, { -4238, 10, -4 }, { 20892, 10, -4 }, { 5783, 10, -4 }, { 1642, 10, -3 }, { 32393, 10, -4 }, { 29678, 10, -4 }, { 23114, 10, -4 }, { 11612, 10, -4 }, { -5745, 10, -4 }, { 362, 10, -3 }, { -13424, 10, -4 }, { 13621, 10, -4 }, { -29635, 10, -4 }, { -3098, 10, -4 }, { -24763, 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 "002CAB0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 854912, 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 { 3573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17398148265590025129", "10764073 3 11689819485583535409", "10863032 1 18186523223958211491", "12035759 4 18130229259244603719", "12236239 1 17918000442883473051", "12400797 292 18059563754433523855", "12553582 1 18272366430355352279", "12596599 1 17775019997862289998", "12730499 353 18260829332703162323", "12788726 201 17485930735694782033", "13140716 1 18194706949724180042", "13149001 5 18267030646412471438", "13911987 19 18190482582810227118", "14713325 29 16595366286245995348", "14787075 74 17988636437465184552", "15210252 30 17604139338129062229", "16752209 62 16916782917258641259", "16945 1 18261105219204695427", "17349148 13 18116428142628634394", "17492 54 18410287034102358447", "18186145 218 18333730247141745813", "18219364 16 18190193462285320586", "192875 21 18262232201918180378", "19862831 5 18131070445895988655", "200 152 18271811185683828470", "22112679 90 17844532106475471523", "22182313 1 18048600609791958848", "22907989 373 16680341028385675820", "2334 1 17979377561632247834", "23402539 116 18343590620744875326", "23419403 2 17679333834608747155", "23493267 7 17240491342082332024", "23559900 14 18125176055235600388", "238 59 18337662143894132199", "25 1 18260266339256651595", "2748010 2 18049462601613195370", "3060560 45 18266158677930838999", "3323516 105 18336262448755073307", "350125 39 17760384570119761747", "4409770 3 16325379096937048504", "57527573 199 16090584590621584213", "5845 1 8816286549980028483", "59444896 2 11150821547528890714", "70251023 43 18053951653738571351", "7471813 234 18121484761886607682", "81228 2 17616248083343549714", "9925002 15 15878954746098700475", "9981440 41 16836260491771928488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45661, 10, -2 }, { 639, 10, -2 }, { 305, 10, -2 }, { 173, 10, -2 }, { 292, 10, -2 }, { 26, 10, -2 }, { -33, 10, -2 }, { -11, 10, -2 }, { 398, 10, -2 }, { -243, 10, -2 }, { -57, 10, -2 }, { 12, 10, -1 }, { -9, 10, -2 }, { -33, 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 { 1020083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 241, 10, 0 } } } } }, 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, 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 { "27", "1 -0.57", "11 -0.14", "13 0.09", "14 0.63", "15 -0.15", "16 0.48", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.48", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "42 0.15", "5 0.29", "7 -0.14", "8 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 { 16, 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 { "7", "1 1 acceptor", "1 2 acceptor", "3 4 9 10 hydrophobe", "5 3 8 13 14 16 rings", "6 11 19 20 21 22 23 rings", "6 3 4 5 6 7 8 rings", "6 7 8 13 15 17 18 rings" } } }, count { heavy-atom 23, 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 } } }