PC-Compounds ::= { { id { id cid 6918391 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 2, 5, 7, 9, 4, 8, 16, 4, 6, 10, 17, 18, 19, 6, 20, 21, 22, 23, 24, 25, 26, 11, 13, 14, 27, 12, 15, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 7, bottom 5, below 9, parity counterclockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 8, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 4, top 6, bottom 10, below 17, parity clockwise, 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 }, conformers { { x { { -11243, 10, -4 }, { -758, 10, -3 }, { 16965, 10, -4 }, { 7015, 10, -4 }, { -839, 10, -4 }, { 13619, 10, -4 }, { -118, 10, -2 }, { -16773, 10, -4 }, { -24823, 10, -4 }, { 31042, 10, -4 }, { -28978, 10, -4 }, { 40306, 10, -4 }, { -14202, 10, -4 }, { -27821, 10, -4 }, { 35113, 10, -4 }, { -8108, 10, -4 }, { 15976, 10, -4 }, { 9328, 10, -4 }, { 8612, 10, -4 }, { -2816, 10, -4 }, { -1587, 10, -4 }, { 20321, 10, -4 }, { 15236, 10, -4 }, { -20048, 10, -4 }, { -2553, 10, -4 }, { -13377, 10, -4 }, { -32666, 10, -4 }, { -36675, 10, -4 }, { -26486, 10, -4 }, { -33466, 10, -4 }, { 36531, 10, -4 }, { 41154, 10, -4 }, { 50383, 10, -4 }, { -21063, 10, -4 }, { -5733, 10, -4 }, { -37783, 10, -4 }, { -20674, 10, -4 }, { 45338, 10, -4 }, { 28488, 10, -4 } }, y { { -8292, 10, -4 }, { 443, 10, -3 }, { -2462, 10, -4 }, { 8866, 10, -4 }, { -19407, 10, -4 }, { -1494, 10, -3 }, { -5541, 10, -4 }, { 16082, 10, -4 }, { -1345, 10, -3 }, { 2012, 10, -4 }, { 16815, 10, -4 }, { 191, 10, -3 }, { 25289, 10, -4 }, { -17189, 10, -4 }, { 5877, 10, -4 }, { 2011, 10, -4 }, { -5125, 10, -4 }, { 17414, 10, -4 }, { 12236, 10, -4 }, { -28207, 10, -4 }, { -22889, 10, -4 }, { -2316, 10, -3 }, { -13255, 10, -4 }, { 115, 10, -3 }, { -1082, 10, -4 }, { -14847, 10, -4 }, { -14231, 10, -4 }, { 9785, 10, -4 }, { 14825, 10, -4 }, { 26812, 10, -4 }, { 8538, 10, -4 }, { -8215, 10, -4 }, { 5286, 10, -4 }, { 33583, 10, -4 }, { 25074, 10, -4 }, { -20806, 10, -4 }, { -16755, 10, -4 }, { 9087, 10, -4 }, { 5955, 10, -4 } }, z { { -4532, 10, -4 }, { 3725, 10, -4 }, { 4399, 10, -4 }, { 1532, 10, -4 }, { -165, 10, -3 }, { -3837, 10, -4 }, { -19718, 10, -4 }, { 128, 10, -3 }, { -261, 10, -4 }, { 1794, 10, -4 }, { 9969, 10, -4 }, { 13589, 10, -4 }, { -8128, 10, -4 }, { 12225, 10, -4 }, { -10388, 10, -4 }, { 14443, 10, -4 }, { 15017, 10, -4 }, { 8047, 10, -4 }, { -8754, 10, -4 }, { -7917, 10, -4 }, { 8734, 10, -4 }, { -1001, 10, -4 }, { -14548, 10, -4 }, { -22417, 10, -4 }, { -23497, 10, -4 }, { -25314, 10, -4 }, { -7758, 10, -4 }, { 671, 10, -3 }, { 20442, 10, -4 }, { 9658, 10, -4 }, { 21444, 10, -4 }, { 1767, 10, -3 }, { 10946, 10, -4 }, { -9615, 10, -4 }, { -14847, 10, -4 }, { 14552, 10, -4 }, { 20357, 10, -4 }, { -12102, 10, -4 }, { -18972, 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 "006990F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 429749, 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 { 10148, 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 { "10922523 26 18201723912414904342", "11132069 177 18412268324133036881", "11206711 2 18342447166758041964", "11680986 33 18126568903706048490", "12186901 62 18199210462919155844", "12423570 1 16621783766789541575", "12932764 1 17632294597100702190", "13024252 1 12901536910829071799", "13140716 1 17908418405032113082", "13380535 21 18269850721822876458", "13380535 76 18267578022798497203", "13380536 127 18260551138664545906", "13538477 17 18186803556489419688", "13764800 53 18201159866706791369", "14289901 80 16009022934537416508", "14614273 12 18337941303635492061", "14787075 74 16885562580513508298", "14817 1 9605861603820754725", "15219456 202 17917718963606624294", "15490181 7 17830172407581631259", "15775835 57 18200876162684349168", "16945 1 18201724019293363671", "17844478 74 18341057409809341554", "19010151 120 16733265771538111567", "19422 9 18113339726024286034", "200 152 15213289872404233730", "20510252 161 18272653484584212704", "20511035 2 18055063264373259118", "20525323 117 18271515464137189998", "20602899 9 15984812697779501269", "20871998 184 18343586256604298461", "21296965 12 18271241595479008597", "21486144 27 16773519966362938754", "21501502 16 18339925892138146611", "21524375 3 18054501401051695325", "22802520 49 17987810596536470598", "2306618 200 17531508932717869764", "2334 1 18341049627513314878", "23402539 116 18198324324987433926", "23419403 2 15334003153794635623", "23598294 1 18408605876871172472", "2748010 2 18271250400236000254", "53812653 217 17917699206509149663", "53812653 8 18336835307013118454", "7097593 13 17751347396837057538", "81228 2 18269547398263161114" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30869, 10, -2 }, { 554, 10, -2 }, { 229, 10, -2 }, { 133, 10, -2 }, { 495, 10, -2 }, { 48, 10, -2 }, { -27, 10, -2 }, { 65, 10, -2 }, { 166, 10, -2 }, { -205, 10, -2 }, { -6, 10, -2 }, { -7, 10, -2 }, { -5, 10, -2 }, { 9, 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 { 615807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1833, 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 { 1, 3, 6, 2, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 0.14", "10 -0.28", "11 0.14", "12 0.14", "13 -0.3", "14 -0.3", "15 -0.3", "2 0.14", "27 0.15", "3 0.14", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "8 -0.28", "9 -0.29" } }, { 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 { 42, 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 { "2", "1 14 hydrophobe", "6 1 2 3 4 5 6 rings" } } }, count { heavy-atom 15, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }