PC-Compounds ::= { { id { id cid 23287618 }, 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 }, element { s, o, o, n, n, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23 }, aid2 { 9, 13, 16, 23, 17, 7, 8, 9, 9, 17, 13, 21, 10, 11, 18, 24, 25, 14, 26, 15, 27, 13, 17, 19, 16, 28, 16, 29, 22, 30, 20, 31, 21, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 834, 10, -3 }, { -49502, 10, -4 }, { 38804, 10, -4 }, { -6413, 10, -4 }, { 16473, 10, -4 }, { 27675, 10, -4 }, { -17368, 10, -4 }, { -921, 10, -3 }, { 6607, 10, -4 }, { -18255, 10, -4 }, { -27281, 10, -4 }, { 33342, 10, -4 }, { 24479, 10, -4 }, { -29055, 10, -4 }, { -38082, 10, -4 }, { -38968, 10, -4 }, { 29679, 10, -4 }, { -8725, 10, -4 }, { 46121, 10, -4 }, { 49586, 10, -4 }, { 40076, 10, -4 }, { -19043, 10, -4 }, { -5928, 10, -3 }, { -1746, 10, -4 }, { -1887, 10, -3 }, { -10653, 10, -4 }, { -26681, 10, -4 }, { -297, 10, -2 }, { -4541, 10, -3 }, { 626, 10, -4 }, { 53458, 10, -4 }, { 5942, 10, -3 }, { 42239, 10, -4 }, { -28618, 10, -4 }, { -18027, 10, -4 }, { -66928, 10, -4 }, { -55009, 10, -4 }, { -64298, 10, -4 } }, y { { -8612, 10, -4 }, { -21059, 10, -4 }, { 20483, 10, -4 }, { 12468, 10, -4 }, { 16057, 10, -4 }, { -25258, 10, -4 }, { 3949, 10, -4 }, { 2657, 10, -3 }, { 8217, 10, -4 }, { -2524, 10, -4 }, { 202, 10, -3 }, { -1949, 10, -4 }, { -12135, 10, -4 }, { -10927, 10, -4 }, { -6383, 10, -4 }, { -12857, 10, -4 }, { 12293, 10, -4 }, { 33941, 10, -4 }, { -5407, 10, -4 }, { -18795, 10, -4 }, { -28262, 10, -4 }, { 40752, 10, -4 }, { -22585, 10, -4 }, { 30851, 10, -4 }, { 27986, 10, -4 }, { -106, 10, -3 }, { 6908, 10, -4 }, { -1593, 10, -3 }, { -7452, 10, -4 }, { 33999, 10, -4 }, { 2185, 10, -4 }, { -21705, 10, -4 }, { -3886, 10, -3 }, { 41197, 10, -4 }, { 46005, 10, -4 }, { -29435, 10, -4 }, { -27219, 10, -4 }, { -13105, 10, -4 } }, z { { -9298, 10, -4 }, { 6056, 10, -4 }, { -2213, 10, -4 }, { -4729, 10, -4 }, { -1532, 10, -4 }, { -1849, 10, -4 }, { -1985, 10, -4 }, { -7202, 10, -4 }, { -4661, 10, -4 }, { 10338, 10, -4 }, { -11607, 10, -4 }, { 78, 10, -4 }, { -3037, 10, -4 }, { 13041, 10, -4 }, { -8905, 10, -4 }, { 3419, 10, -4 }, { -1459, 10, -4 }, { 5794, 10, -4 }, { 4568, 10, -4 }, { 5898, 10, -4 }, { 2599, 10, -4 }, { 10907, 10, -4 }, { -4223, 10, -4 }, { -14017, 10, -4 }, { -12202, 10, -4 }, { 17971, 10, -4 }, { -21298, 10, -4 }, { 22664, 10, -4 }, { -1683, 10, -3 }, { 11333, 10, -4 }, { 7135, 10, -4 }, { 9404, 10, -4 }, { 3443, 10, -4 }, { 5836, 10, -4 }, { 20341, 10, -4 }, { -419, 10, -4 }, { -13181, 10, -4 }, { -6443, 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 "0163574200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 945017, 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 { 40616, 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 18262249888651436482", "1100329 8 16965756049195683794", "11578080 2 17130114612476002777", "11796584 16 17168416194724302459", "12363563 72 18334303054024363063", "12596602 18 17274546545520253419", "12633257 1 18127426561140191776", "13004483 165 18413385436884918771", "13083527 12 18410855473371779510", "13134695 92 18268709596832333501", "13140716 1 18341053999652995585", "13533116 47 18341613771488795715", "13544653 18 18333736844422483045", "13583140 156 14116962301257951892", "13911987 19 17829065538554338076", "13955234 65 17765156464371246337", "14178342 30 18195240010751995560", "14790565 3 17543074932060381524", "14866123 147 18050005494027010123", "15352361 1 18335138691477917571", "15927050 60 17117201140349524212", "17492 89 18339358557360986078", "17980427 23 12895066358531122667", "200 152 18412258445792749407", "20261772 1 18201996646980706590", "20645477 70 18260543459221069478", "20832881 197 18334577975751093563", "21033650 10 14852157357009508670", "21250096 35 18337674217205391659", "21279426 13 18187072941792491111", "21285901 2 17677039261331565383", "21478907 32 18409730638796505529", "221490 88 18336263453787658438", "23558518 356 18262248711477268320", "23559900 14 18259976064034493276", "23598288 3 18200595782866562917", "3004659 81 17967527986805849766", "312423 11 18336838506864214796", "314194 84 18266179629092830847", "3380486 145 17972335163380280083", "3421961 26 18339078323534417257", "46194498 28 17314786515534676903", "463206 1 18264207087831672643", "5104073 3 18124021348776920858", "5283173 99 18114168693372641765", "5309563 4 18412263960509879191", "5486654 36 18117850888999368218", "5924683 9 18267862787556620066", "59554788 248 17774996843909745532", "59755656 520 17972870368525808645", "7808743 9 10375569509134960966", "79837 15 17552366475198105329", "9709674 26 18195807367014944990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4505, 10, -1 }, { 1056, 10, -2 }, { 399, 10, -2 }, { 105, 10, -2 }, { 78, 10, -2 }, { 335, 10, -2 }, { -7, 10, -2 }, { -101, 10, -1 }, { -99, 10, -2 }, { 146, 10, -2 }, { -92, 10, -2 }, { 69, 10, -2 }, { 8, 10, -2 }, { -56, 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 { 962266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2516, 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, 8, 37, 30, 10, 38, 3, 39, 14, 32, 23, 33, 31, 24, 16, 42, 13, 22, 20, 40, 15, 25, 36, 9, 7, 18, 41, 27, 6, 5, 19, 21, 29, 4, 26, 34, 17, 12, 28, 35, 11, 2, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.24", "10 -0.15", "11 -0.15", "12 0.09", "13 0.41", "14 -0.15", "15 -0.15", "16 0.08", "17 0.69", "18 -0.29", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.16", "22 -0.3", "23 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.52", "5 -0.66", "6 -0.62", "7 0.1", "8 0.51", "9 0.64" } }, { 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 { 5, 10, 0 } }, { 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 22 hydrophobe", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 1 5 9 12 13 17 rings", "6 6 12 13 19 20 21 rings", "6 7 10 11 14 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }