PC-Compounds ::= { { id { id cid 4713 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 6, 8, 13, 20, 11, 9, 29, 30, 6, 9, 12, 10, 8, 11, 14, 15, 13, 11, 21, 16, 22, 17, 18, 23, 19, 24, 17, 25, 26, 19, 27, 28, 31, 32, 33 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -7792, 10, -4 }, { 45132, 10, -4 }, { -27019, 10, -4 }, { 17885, 10, -4 }, { 13543, 10, -4 }, { -988, 10, -4 }, { -28545, 10, -4 }, { -21349, 10, -4 }, { 22556, 10, -4 }, { -6779, 10, -4 }, { -21348, 10, -4 }, { 18357, 10, -4 }, { 36218, 10, -4 }, { -42348, 10, -4 }, { -27933, 10, -4 }, { 32019, 10, -4 }, { 40949, 10, -4 }, { -48909, 10, -4 }, { -4172, 10, -3 }, { 4807, 10, -3 }, { -1195, 10, -4 }, { 11544, 10, -4 }, { -48109, 10, -4 }, { -22414, 10, -4 }, { 35704, 10, -4 }, { 51579, 10, -4 }, { -59642, 10, -4 }, { -46869, 10, -4 }, { 24522, 10, -4 }, { 8034, 10, -4 }, { 52911, 10, -4 }, { 38978, 10, -4 }, { 54951, 10, -4 } }, y { { 6539, 10, -4 }, { 565, 10, -3 }, { -25257, 10, -4 }, { 5196, 10, -4 }, { -4432, 10, -4 }, { -4976, 10, -4 }, { -3469, 10, -4 }, { 7046, 10, -4 }, { 508, 10, -4 }, { -15724, 10, -4 }, { -15664, 10, -4 }, { -9007, 10, -4 }, { 87, 10, -3 }, { -2394, 10, -4 }, { 1873, 10, -3 }, { -8647, 10, -4 }, { -3708, 10, -4 }, { 9302, 10, -4 }, { 19842, 10, -4 }, { 19593, 10, -4 }, { -24574, 10, -4 }, { -12883, 10, -4 }, { -10489, 10, -4 }, { 26985, 10, -4 }, { -1221, 10, -3 }, { -3466, 10, -4 }, { 10209, 10, -4 }, { 28929, 10, -4 }, { 8568, 10, -4 }, { 512, 10, -3 }, { 22127, 10, -4 }, { 25554, 10, -4 }, { 21939, 10, -4 } }, z { { 553, 10, -3 }, { -11397, 10, -4 }, { -11179, 10, -4 }, { -17561, 10, -4 }, { 4445, 10, -4 }, { 1872, 10, -4 }, { -216, 10, -3 }, { 349, 10, -3 }, { -5049, 10, -4 }, { -3712, 10, -4 }, { -6137, 10, -4 }, { 16758, 10, -4 }, { -2261, 10, -4 }, { -4009, 10, -4 }, { 7331, 10, -4 }, { 19546, 10, -4 }, { 10036, 10, -4 }, { -153, 10, -4 }, { 5504, 10, -4 }, { -10893, 10, -4 }, { -6553, 10, -4 }, { 24299, 10, -4 }, { -8399, 10, -4 }, { 11741, 10, -4 }, { 2912, 10, -3 }, { 12279, 10, -4 }, { -156, 10, -3 }, { 8487, 10, -4 }, { -24409, 10, -4 }, { -19807, 10, -4 }, { -1409, 10, -4 }, { -12164, 10, -4 }, { -1906, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000126900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 836808, 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 { 40625, 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 16558756697652011612", "10498660 4 18202000976086077865", "11640471 11 18187657919836640372", "11796584 16 17917716773653858406", "12173636 292 18058161722864015005", "12236239 1 18260261941315635666", "12390115 104 17559968632363853593", "12403814 3 17968089786272389013", "12596602 18 17967819357661322561", "12616971 3 17967803943060698226", "12670546 56 17676483913222532389", "12788726 201 18046905154283628011", "13140716 1 18128808837010132155", "13538477 17 18408877460411788051", "13583140 156 17604157003650712041", "13631057 29 17533788366520560043", "14386348 63 16702017595458316738", "14739800 52 18269539693973353072", "15342168 16 16951141676052234372", "15375358 24 17132105836438670427", "15669948 3 18341606040573958415", "15806764 133 17203049706770346482", "15842332 3 18261374664131432730", "16752209 62 18272358819726506135", "1813 80 17607518030493300754", "18186145 218 17167861972191892394", "20279233 1 16917343740570410650", "20645476 183 18333733546120097943", "20645477 70 16443332144806884514", "20715895 44 17612017189024513613", "20871999 31 18130228258464404847", "21065201 7 17917985096633456614", "21618674 53 18334020501026445402", "22079108 93 17385734624624611257", "22854114 59 15864074264733584992", "23402539 116 17917135126889599805", "23557571 272 17775011231965894567", "23559900 14 17917997135985612526", "3472631 163 18411986862041689541", "34797466 226 17488753401239361740", "38570 142 17823442486213727516", "4340502 62 16950856834100797193", "474 4 17604717801735990244", "5104073 3 17385444345065333416", "5281201 14 15626221299537865336", "542803 24 18261112962951504761", "6034566 193 16229169463507073092", "6049 1 17060054916732662426", "633830 44 17967542293885127974", "77492 1 18187637007772913778", "7808743 9 18343024380303465617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 389, 10, 0 }, { 1017, 10, -2 }, { 193, 10, -2 }, { 141, 10, -2 }, { 11, 10, -1 }, { 8, 10, -2 }, { 19, 10, -2 }, { 437, 10, -2 }, { -61, 10, -2 }, { -101, 10, -2 }, { -32, 10, -2 }, { 135, 10, -2 }, { -16, 10, -2 }, { -236, 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 { 860331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2084, 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 "2012.02.08" }, value ivec { 1, 6, 3, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.16", "10 -0.14", "11 0.47", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.57", "30 0.4", "4 -0.9", "5 0.03", "6 0.05", "7 0.09", "8 0.08", "9 0.1" } }, { 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 { 2, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 1 6 7 8 10 11 rings", "6 5 9 12 13 16 17 rings", "6 7 8 14 15 18 19 rings" } } }, count { heavy-atom 20, 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 4 } } }