PC-Compound ::= { id { id cid 4200841 }, 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, 43, 44, 45, 46 }, element { o, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28 }, aid2 { 19, 28, 20, 28, 11, 13, 33, 12, 14, 34, 6, 7, 8, 29, 9, 11, 10, 12, 15, 16, 13, 17, 14, 18, 30, 31, 22, 23, 19, 32, 21, 35, 24, 36, 25, 37, 20, 21, 38, 26, 39, 27, 40, 26, 41, 27, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -36972, 10, -4 }, { -40258, 10, -4 }, { 28336, 10, -4 }, { -4326, 10, -4 }, { 3878, 10, -4 }, { 15667, 10, -4 }, { -76, 10, -3 }, { -8137, 10, -4 }, { 29233, 10, -4 }, { -7483, 10, -4 }, { 15439, 10, -4 }, { 1203, 10, -4 }, { 36973, 10, -4 }, { -9703, 10, -4 }, { -16698, 10, -4 }, { -9706, 10, -4 }, { 35689, 10, -4 }, { -12058, 10, -4 }, { -27328, 10, -4 }, { -29205, 10, -4 }, { -20553, 10, -4 }, { 50902, 10, -4 }, { -16295, 10, -4 }, { 49617, 10, -4 }, { -1867, 10, -3 }, { 57087, 10, -4 }, { -20745, 10, -4 }, { -45125, 10, -4 }, { 6272, 10, -4 }, { 7406, 10, -4 }, { 5901, 10, -4 }, { -15515, 10, -4 }, { 31124, 10, -4 }, { -4448, 10, -4 }, { -2713, 10, -4 }, { 30028, 10, -4 }, { -1054, 10, -3 }, { -22066, 10, -4 }, { 56727, 10, -4 }, { -17917, 10, -4 }, { 54651, 10, -4 }, { -22224, 10, -4 }, { 67895, 10, -4 }, { -25904, 10, -4 }, { -45435, 10, -4 }, { -55304, 10, -4 } }, y { { 2169, 10, -3 }, { 33899, 10, -4 }, { 2173, 10, -3 }, { -27018, 10, -4 }, { -325, 10, -4 }, { 7112, 10, -4 }, { -12837, 10, -4 }, { 9167, 10, -4 }, { 4813, 10, -4 }, { -23538, 10, -4 }, { 17571, 10, -4 }, { -14821, 10, -4 }, { 14117, 10, -4 }, { -32571, 10, -4 }, { 10371, 10, -4 }, { 16014, 10, -4 }, { -4319, 10, -4 }, { -26822, 10, -4 }, { 19002, 10, -4 }, { 25972, 10, -4 }, { 24696, 10, -4 }, { 14748, 10, -4 }, { -44773, 10, -4 }, { -3805, 10, -4 }, { -38993, 10, -4 }, { 559, 10, -3 }, { -47816, 10, -4 }, { 31145, 10, -4 }, { -3802, 10, -4 }, { 22502, 10, -4 }, { -8997, 10, -4 }, { 5382, 10, -4 }, { 29282, 10, -4 }, { -31329, 10, -4 }, { 14807, 10, -4 }, { -1172, 10, -3 }, { -20065, 10, -4 }, { 30208, 10, -4 }, { 22058, 10, -4 }, { -51647, 10, -4 }, { -10827, 10, -4 }, { -41577, 10, -4 }, { 5811, 10, -4 }, { -57215, 10, -4 }, { 40538, 10, -4 }, { 2715, 10, -3 } }, z { { 13702, 10, -4 }, { -6815, 10, -4 }, { 12597, 10, -4 }, { 20353, 10, -4 }, { -3173, 10, -4 }, { 1711, 10, -4 }, { 4354, 10, -4 }, { -4524, 10, -4 }, { -192, 10, -3 }, { -1456, 10, -4 }, { 10647, 10, -4 }, { 17505, 10, -4 }, { 5049, 10, -4 }, { 8961, 10, -4 }, { 6174, 10, -4 }, { -16456, 10, -4 }, { -10491, 10, -4 }, { -14371, 10, -4 }, { 4486, 10, -4 }, { -7232, 10, -4 }, { -17906, 10, -4 }, { 3868, 10, -4 }, { 7099, 10, -4 }, { -11769, 10, -4 }, { -16382, 10, -4 }, { -4691, 10, -4 }, { -5798, 10, -4 }, { 6479, 10, -4 }, { -13345, 10, -4 }, { 15935, 10, -4 }, { 25306, 10, -4 }, { 15689, 10, -4 }, { 18708, 10, -4 }, { 29494, 10, -4 }, { -24676, 10, -4 }, { -16075, 10, -4 }, { -2274, 10, -3 }, { -27117, 10, -4 }, { 9375, 10, -4 }, { 15333, 10, -4 }, { -18361, 10, -4 }, { -26322, 10, -4 }, { -5834, 10, -4 }, { -7585, 10, -4 }, { 12119, 10, -4 }, { 5732, 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 "0040198900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733783, 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 { 61242, 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 { "10165383 225 18262811644177194724", "10254770 206 17759797049867839362", "10815517 723 18267595774521181235", "11101153 10 17758402160221626508", "11115154 58 17837194241399396679", "11488393 25 17686918119672310731", "11991303 11 18335431157291263406", "12160290 23 18189036741798611361", "12363563 72 17757551129241084382", "12549972 3 17703213122951697072", "12788726 201 18193540375638475426", "13004483 165 17908980255410589774", "13540713 4 17988082318223031840", "13590594 115 17905609162083278739", "13681431 1 17111837172672360967", "13690498 29 18054249862650899990", "13757389 114 18262818318730505244", "140371 6 17110721722426341601", "14400156 350 17684915913330332876", "14955137 171 17688864242326673090", "15230672 131 18262245396780887446", "15775530 1 18127681845870736928", "15927050 60 18338517443919405890", "16114785 44 18189063151652780872", "17357779 13 17978782738478694134", "17539 30 18267300017965704750", "1813 80 17621056668831016334", "19301676 85 17838352787490131326", "20197701 30 18336270024460042577", "20600515 1 17104783195821533208", "21033648 29 18339070498110266224", "21120745 212 17903655311786043789", "23419403 2 17474158281754389739", "23558518 356 18191581059214104416", "24893989 43 14866900867536203993", "255183 313 18335424564448249265", "283562 15 18047177829277693050", "3027735 51 18339639057448932754", "3380486 145 17264669795876672254", "3380486 77 16884941304956890328", "3383291 50 17980768130436281894", "3729539 64 17833849178981980302", "38695281 34 18195524787962431662", "4058900 60 18051427174919891513", "44062 13 18411426124813836638", "44802255 64 17607563196369268982", "469060 322 17313095376440857453", "59025328 239 17052998396992391134", "59755656 520 18411415077287578412", "6442390 28 18336550421679712165", "6669772 16 18195532485014033182", "6679774 75 17825942633468553418", "70251023 43 17980195611089334194", "7399639 24 17481131728622727696", "81228 2 18117832428765829392", "9658208 31 18413387635781937760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55453, 10, -2 }, { 837, 10, -2 }, { 598, 10, -2 }, { 163, 10, -2 }, { 1229, 10, -2 }, { 514, 10, -2 }, { 3, 10, -2 }, { -583, 10, -2 }, { 86, 10, -2 }, { -1031, 10, -2 }, { 33, 10, -2 }, { -52, 10, -2 }, { 35, 10, -2 }, { 34, 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 { 1283328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2854, 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, 46, 28, 35, 10, 33, 14, 18, 47, 40, 41, 13, 45, 24, 3, 43, 15, 34, 11, 29, 7, 27, 2, 38, 23, 4, 36, 44, 6, 26, 20, 32, 30, 31, 8, 37, 42, 17, 25, 19, 22, 16, 5, 39, 12, 9, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.36", "11 -0.3", "12 -0.3", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.56", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.27", "34 0.27", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.51", "6 -0.18", "7 -0.18", "8 -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 { 36, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "5 1 2 19 20 28 rings", "5 3 6 9 11 13 rings", "5 4 7 10 12 14 rings", "6 10 14 18 23 25 27 rings", "6 8 15 16 19 20 21 rings", "6 9 13 17 22 24 26 rings" } } }, count { heavy-atom 28, 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 } }