PC-Compounds ::= { { id { id cid 49789670 }, 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 { cl, cl, f, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 21, 21, 22 }, aid2 { 17, 19, 20, 7, 31, 8, 10, 24, 8, 12, 8, 9, 23, 13, 14, 11, 12, 15, 16, 25, 17, 26, 18, 27, 20, 28, 21, 29, 19, 19, 30, 22, 22, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 23, 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, 31, 32, 33 }, conformers { { x { { 47621, 10, -4 }, { 57499, 10, -4 }, { -52272, 10, -4 }, { 19809, 10, -4 }, { -8303, 10, -4 }, { -1606, 10, -4 }, { 14323, 10, -4 }, { 1671, 10, -4 }, { 25261, 10, -4 }, { -18596, 10, -4 }, { -3094, 10, -3 }, { -14229, 10, -4 }, { 30972, 10, -4 }, { 29516, 10, -4 }, { -35729, 10, -4 }, { -3809, 10, -3 }, { 40937, 10, -4 }, { 39481, 10, -4 }, { 45191, 10, -4 }, { -47668, 10, -4 }, { -50029, 10, -4 }, { -54818, 10, -4 }, { 12213, 10, -4 }, { -7982, 10, -4 }, { -19468, 10, -4 }, { 27642, 10, -4 }, { 25241, 10, -4 }, { -3045, 10, -3 }, { -34547, 10, -4 }, { 42689, 10, -4 }, { 12998, 10, -4 }, { -55592, 10, -4 }, { -64113, 10, -4 } }, y { { 2754, 10, -3 }, { 16756, 10, -4 }, { 20876, 10, -4 }, { -25045, 10, -4 }, { -4678, 10, -4 }, { -23827, 10, -4 }, { -12471, 10, -4 }, { -13978, 10, -4 }, { -495, 10, -3 }, { -8864, 10, -4 }, { -1556, 10, -4 }, { -20699, 10, -4 }, { 6534, 10, -4 }, { -9593, 10, -4 }, { 6287, 10, -4 }, { -2336, 10, -4 }, { 13374, 10, -4 }, { -2753, 10, -4 }, { 8731, 10, -4 }, { 13351, 10, -4 }, { 4728, 10, -4 }, { 12571, 10, -4 }, { -6884, 10, -4 }, { 3793, 10, -4 }, { -27211, 10, -4 }, { 10137, 10, -4 }, { -18567, 10, -4 }, { 7019, 10, -4 }, { -833, 10, -3 }, { -6523, 10, -4 }, { -29329, 10, -4 }, { 4135, 10, -4 }, { 18073, 10, -4 } }, z { { 10939, 10, -4 }, { -17934, 10, -4 }, { 15932, 10, -4 }, { 17316, 10, -4 }, { 6282, 10, -4 }, { -2754, 10, -4 }, { 12736, 10, -4 }, { 5312, 10, -4 }, { 51, 10, -2 }, { -1672, 10, -4 }, { -3182, 10, -4 }, { -7142, 10, -4 }, { 10585, 10, -4 }, { -7346, 10, -4 }, { 731, 10, -3 }, { -15135, 10, -4 }, { 3623, 10, -4 }, { -14308, 10, -4 }, { -8822, 10, -4 }, { 5852, 10, -4 }, { -16593, 10, -4 }, { -6098, 10, -4 }, { 21953, 10, -4 }, { 11804, 10, -4 }, { -13995, 10, -4 }, { 20292, 10, -4 }, { -11734, 10, -4 }, { 16785, 10, -4 }, { -23485, 10, -4 }, { -23987, 10, -4 }, { 22782, 10, -4 }, { -25902, 10, -4 }, { -723, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BAE600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 450173, 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 { 35522, 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 { "10042902 136 8142092004554279456", "10319926 262 14274004481801087976", "10498660 4 18411415137353472368", "10670039 82 18272373031541127985", "11089746 13 18341324539937927970", "11796584 16 12319447780220583733", "12363563 72 11743844693857081434", "12390115 104 18261681470656203027", "12523318 42 14345802647710638289", "12596602 18 14490193816898783332", "12892183 10 13190604071496405382", "13544653 18 9727633899349821887", "13828863 39 15503522506638212318", "13885169 86 17823713038672470844", "13955234 65 17532089402049217962", "14251740 57 7853572439501225152", "14251764 30 12252998739557460592", "14251764 38 17907573976050022440", "14341114 176 13190329159208572060", "14341114 328 15863789508333528740", "14528608 73 18342168956420621797", "14840074 17 18409172078537408189", "14848178 5 9439395814106321241", "14848178 96 18337105760956457168", "14950920 106 14056989538274048524", "15003188 33 17060349500218507532", "15183329 4 17418098693479789148", "15188451 53 11025799838125027441", "15210252 30 18410578418196965824", "15342168 16 17822006523215702358", "15342816 4 12103580696994328888", "15575132 122 18339080376977820957", "16994733 274 17532630379978471493", "17349148 13 9871465448001526397", "17857418 61 8286195042141105129", "18222031 100 10447934979450042912", "193927 3 11095887106924794431", "19752476 56 18343580755173270088", "19784866 240 12679468585784533918", "19784866 34 18334849541352145922", "20567600 234 16443351983598103207", "20645477 70 12535331437572671811", "20693207 138 14835543890948713151", "20775530 9 11454523563796012108", "21315764 119 15769507425992869277", "21756936 100 17532378745801152690", "21857420 4 14109844260775924493", "21864079 5 18271241617233510961", "22393880 68 15626214706862987455", "23366157 5 17769373825824924135", "23559900 14 14907887280494755539", "270888 7 17895478137063540044", "2838139 119 18341889697373047416", "3004659 81 16056886806156521228", "312425 54 12829479333786942637", "312425 83 17274822514596829812", "316301 35 8502114945529767816", "32948 21 16128373723336490027", "3472631 163 18339073899559899084", "34797466 226 15482086372303681929", "351380 3 10375876302690349292", "38570 142 18339656563223168154", "474 4 18113336435551725550", "4990 188 16200138868825116915", "5104073 3 18114174250538168098", "5281201 14 14979660114285663323", "543368 44 18343014523912612357", "57724786 102 18188776016004073321", "59682541 52 17846226523172449294", "633830 44 18201434736403764687", "76465 3 11815904444132057334", "7808743 9 17750240373369359796", "7970288 3 11599732774352072084", "960060 61 15985105232159945676" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43338, 10, -2 }, { 1397, 10, -2 }, { 249, 10, -2 }, { 168, 10, -2 }, { 379, 10, -2 }, { 11, 10, -2 }, { -21, 10, -2 }, { -119, 10, -1 }, { -37, 10, -1 }, { -105, 10, -2 }, { 81, 10, -2 }, { -59, 10, -2 }, { -26, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 932825, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2418, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 186, 142, 6, 99, 149, 54, 202, 48, 116, 87, 188, 135, 102, 187, 145, 185, 17, 90, 156, 127, 14, 157, 78, 164, 103, 93, 144, 206, 53, 123, 58, 189, 216, 133, 181, 41, 184, 210, 175, 81, 100, 155, 131, 198, 137, 27, 126, 179, 165, 91, 194, 132, 160, 79, 130, 119, 139, 92, 112, 183, 121, 192, 39, 134, 28, 213, 217, 110, 109, 20, 177, 38, 180, 10, 146, 63, 147, 67, 118, 129, 201, 60, 108, 25, 47, 196, 3, 199, 153, 173, 37, 209, 151, 26, 204, 19, 51, 193, 152, 106, 150, 55, 197, 169, 182, 190, 168, 85, 203, 56, 94, 69, 191, 13, 5, 73, 174, 154, 88, 43, 208, 86, 49, 23, 45, 77, 207, 172, 52, 35, 148, 212, 22, 158, 57, 159, 40, 176, 34, 32, 195, 214, 107, 24, 11, 42, 4, 162, 140, 36, 136, 101, 111, 122, 66, 96, 76, 143, 1, 74, 62, 18, 178, 200, 75, 98, 29, 128, 12, 83, 82, 205, 50, 33, 21, 138, 141, 211, 44, 120, 65, 117, 104, 80, 15, 215, 89, 105, 84, 8, 68, 113, 16, 72, 70, 59, 171, 167, 97, 125, 115, 31, 9, 95, 170, 166, 64, 7, 161, 30, 46, 124, 61, 114, 163, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.2", "11 0.05", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 0.18", "2 -0.18", "20 0.19", "21 -0.15", "22 -0.15", "24 0.27", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "4 -0.68", "5 0.03", "6 -0.57", "7 0.6", "8 0.01", "9 -0.14" } }, { 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 { 3, 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 { "7", "1 4 acceptor", "1 4 donor", "1 5 donor", "3 5 6 8 cation", "5 5 6 8 10 12 rings", "6 11 15 16 20 21 22 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }