PC-Compounds ::= { { id { id cid 654089 }, 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 }, element { o, o, o, n, 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, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 15, 16, 16, 17 }, aid2 { 13, 29, 13, 15, 30, 7, 11, 24, 6, 7, 8, 18, 9, 10, 19, 13, 20, 12, 21, 22, 11, 14, 12, 23, 15, 25, 16, 26, 17, 17, 27, 28 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 18, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 10, below 19, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 5, bottom 13, below 20, 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 }, conformers { { x { { -37433, 10, -4 }, { -27445, 10, -4 }, { 19912, 10, -4 }, { -2949, 10, -4 }, { -14474, 10, -4 }, { -98, 10, -3 }, { -14105, 10, -4 }, { -17935, 10, -4 }, { 11122, 10, -4 }, { -1763, 10, -4 }, { 9604, 10, -4 }, { -10967, 10, -4 }, { -26749, 10, -4 }, { 24032, 10, -4 }, { 21047, 10, -4 }, { 35289, 10, -4 }, { 33793, 10, -4 }, { -22117, 10, -4 }, { -827, 10, -4 }, { -13046, 10, -4 }, { -14174, 10, -4 }, { -28751, 10, -4 }, { 4536, 10, -4 }, { -352, 10, -3 }, { -12963, 10, -4 }, { 25384, 10, -4 }, { 45202, 10, -4 }, { 42585, 10, -4 }, { -45837, 10, -4 }, { 1099, 10, -3 } }, y { { -7625, 10, -4 }, { -21571, 10, -4 }, { -26973, 10, -4 }, { -12418, 10, -4 }, { 8863, 10, -4 }, { 15756, 10, -4 }, { -618, 10, -3 }, { 13166, 10, -4 }, { 7063, 10, -4 }, { 27772, 10, -4 }, { -6454, 10, -4 }, { 26316, 10, -4 }, { -12759, 10, -4 }, { 12512, 10, -4 }, { -13948, 10, -4 }, { 4841, 10, -4 }, { -8361, 10, -4 }, { 1332, 10, -3 }, { 18762, 10, -4 }, { -8148, 10, -4 }, { 6266, 10, -4 }, { 14279, 10, -4 }, { 36498, 10, -4 }, { -22408, 10, -4 }, { 33618, 10, -4 }, { 22843, 10, -4 }, { 9192, 10, -4 }, { -14288, 10, -4 }, { -11813, 10, -4 }, { -28582, 10, -4 } }, z { { -8569, 10, -4 }, { 6444, 10, -4 }, { 6494, 10, -4 }, { 295, 10, -4 }, { -3978, 10, -4 }, { -7157, 10, -4 }, { -6518, 10, -4 }, { 10415, 10, -4 }, { -4318, 10, -4 }, { 1872, 10, -4 }, { -613, 10, -4 }, { 11459, 10, -4 }, { -1994, 10, -4 }, { -5458, 10, -4 }, { 2555, 10, -4 }, { -2512, 10, -4 }, { 1584, 10, -4 }, { -10547, 10, -4 }, { -17703, 10, -4 }, { -17269, 10, -4 }, { 18036, 10, -4 }, { 11659, 10, -4 }, { 843, 10, -4 }, { 1801, 10, -4 }, { 19164, 10, -4 }, { -857, 10, -3 }, { -3351, 10, -4 }, { 3956, 10, -4 }, { -5734, 10, -4 }, { 9938, 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 "0009FB0900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 501442, 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 { 45958, 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 { "104564 63 18271534125717415077", "108231 29 18122630710557733242", "10967382 1 18049725418940579822", "12202030 40 14925372702494978184", "12251169 10 18122910824214524864", "12506688 2 18191592054150910755", "13132413 78 18342183288737388617", "13140716 1 18339081484308386066", "13172582 1 17617941331566542944", "13538477 17 18340212869073465028", "14178342 30 18193826051741587026", "14617773 55 18343019943607146697", "14787075 74 17837486715354237444", "15001771 113 18409167692626199157", "15076042 46 18199467658134589932", "15309172 13 17546734750669963072", "15375462 189 18338525252063649699", "15442244 35 18050003294877614938", "15490181 8 17696475083167122917", "15906896 17 17843395181514680669", "16945 1 18190742123035606725", "200 152 18411691101850381647", "20510252 161 18343301483388305064", "20871998 184 18060419075495239037", "21069387 34 15575261117771223136", "21267235 1 18409738369215528903", "21296965 67 18271242832577321693", "21501502 16 18267023856311795470", "21524375 3 17337584553744443297", "21731228 192 17623019988460130833", "22112679 90 18058188239728362913", "22445834 79 18191594042804931048", "2334 1 18410576192801623166", "23388829 49 18411142454164507500", "23402539 116 18201711903401560198", "23419403 2 15812464258335881908", "23559900 14 18339630158476343432", "23566358 27 18192454995038464318", "2748010 2 18411974788909297028", "3312278 4 18408604781343210415", "34934 24 18199459033919329079", "394222 165 17170388774524809872", "427121 178 16339243488055650481", "5493415 88 18193274324205471771", "568465 68 17829340420449540587", "6992083 37 17831861248751649418", "7364860 26 17838333339111971789", "74978 22 18050567340057804574", "81228 2 18268998600453794441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32726, 10, -2 }, { 501, 10, -2 }, { 291, 10, -2 }, { 93, 10, -2 }, { 107, 10, -2 }, { 53, 10, -2 }, { 8, 10, -2 }, { -227, 10, -2 }, { -21, 10, -2 }, { -83, 10, -2 }, { 77, 10, -2 }, { -31, 10, -2 }, { 2, 10, -1 }, { -79, 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 { 722986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1746, 10, -1 } } } } }, 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 { 2, 5, 1, 4, 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 { "24", "1 -0.65", "10 -0.29", "11 0.1", "12 -0.29", "13 0.66", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "2 -0.57", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.53", "30 0.45", "4 -0.87", "6 0.28", "7 0.43", "8 0.14", "9 -0.14" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "3 1 2 13 anion", "5 5 6 8 10 12 rings", "6 4 5 6 7 9 11 rings", "6 9 11 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }