PC-Compounds ::= { { id { id cid 13878420 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 7, 12, 18, 40, 18, 5, 6, 19, 20, 7, 21, 22, 8, 23, 24, 10, 25, 9, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 35, 13, 14, 15, 36, 16, 37, 17, 38, 17, 39, 18 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 10, below 25, 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, 40 }, conformers { { x { { -1927, 10, -4 }, { 47411, 10, -4 }, { 58332, 10, -4 }, { -28104, 10, -4 }, { -23086, 10, -4 }, { -4333, 10, -3 }, { -7837, 10, -4 }, { -48875, 10, -4 }, { -63994, 10, -4 }, { -3071, 10, -4 }, { -68887, 10, -4 }, { 10242, 10, -4 }, { 21266, 10, -4 }, { 11473, 10, -4 }, { 33662, 10, -4 }, { 2387, 10, -3 }, { 34965, 10, -4 }, { 47889, 10, -4 }, { -25123, 10, -4 }, { -23511, 10, -4 }, { -26262, 10, -4 }, { -27753, 10, -4 }, { -48, 10, -1 }, { -4624, 10, -3 }, { -4988, 10, -4 }, { -4636, 10, -3 }, { -43856, 10, -4 }, { -66616, 10, -4 }, { -69146, 10, -4 }, { -772, 10, -3 }, { -5394, 10, -4 }, { 7797, 10, -4 }, { -64156, 10, -4 }, { -7972, 10, -3 }, { -66656, 10, -4 }, { 20293, 10, -4 }, { 2891, 10, -4 }, { 42183, 10, -4 }, { 24428, 10, -4 }, { 56172, 10, -4 } }, y { { 12653, 10, -4 }, { -22193, 10, -4 }, { -8889, 10, -4 }, { 3443, 10, -4 }, { 17881, 10, -4 }, { 2996, 10, -4 }, { 18603, 10, -4 }, { -11189, 10, -4 }, { -11591, 10, -4 }, { 33025, 10, -4 }, { -25818, 10, -4 }, { 6632, 10, -4 }, { 11148, 10, -4 }, { -3959, 10, -4 }, { 5005, 10, -4 }, { -10101, 10, -4 }, { -5619, 10, -4 }, { -12028, 10, -4 }, { -2275, 10, -4 }, { -1416, 10, -4 }, { 23432, 10, -4 }, { 22684, 10, -4 }, { 7708, 10, -4 }, { 8954, 10, -4 }, { 13371, 10, -4 }, { -1706, 10, -3 }, { -16022, 10, -4 }, { -5481, 10, -4 }, { -7283, 10, -4 }, { 3812, 10, -3 }, { 38612, 10, -4 }, { 33459, 10, -4 }, { -30257, 10, -4 }, { -25894, 10, -4 }, { -3214, 10, -3 }, { 19423, 10, -4 }, { -77, 10, -2 }, { 8648, 10, -4 }, { -18367, 10, -4 }, { -26451, 10, -4 } }, z { { 5986, 10, -4 }, { -1019, 10, -3 }, { 4654, 10, -4 }, { -3052, 10, -4 }, { -4297, 10, -4 }, { -1538, 10, -4 }, { -5533, 10, -4 }, { 55, 10, -4 }, { 2308, 10, -4 }, { -6611, 10, -4 }, { 4548, 10, -4 }, { 4235, 10, -4 }, { 11415, 10, -4 }, { -4698, 10, -4 }, { 964, 10, -3 }, { -6471, 10, -4 }, { 699, 10, -4 }, { -115, 10, -3 }, { -11921, 10, -4 }, { 5635, 10, -4 }, { 4624, 10, -4 }, { -12981, 10, -4 }, { -10275, 10, -4 }, { 7204, 10, -4 }, { -14748, 10, -4 }, { -8865, 10, -4 }, { 8533, 10, -4 }, { 11022, 10, -4 }, { -6353, 10, -4 }, { -15108, 10, -4 }, { 2523, 10, -4 }, { -789, 10, -3 }, { 13365, 10, -4 }, { 6109, 10, -4 }, { -4106, 10, -4 }, { 18387, 10, -4 }, { -1021, 10, -3 }, { 1532, 10, -3 }, { -13499, 10, -4 }, { -11361, 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 "00D3C49400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 401882, 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 { 35579, 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 { "12403259 118 12895063072775742977", "12623949 98 17988655072721627398", "12633257 1 15913042153728290773", "13103583 49 15985098639590693037", "13402501 40 18412265034510477959", "13464513 79 18409728495391228803", "13533116 47 18198625626429728449", "13740256 8 18407760348345467661", "13955234 65 18058160803435312616", "14123256 34 18187089490275407507", "14178000 29 18407761451988870357", "14216079 64 18411417320146892215", "14251732 14 18334869302839358574", "14251764 30 18334011705424273583", "14350574 20 18343582924031475496", "15238133 3 12823292433433523210", "18222031 100 18261109694856127377", "18335252 98 18272936008398385998", "193927 3 18187088403679933817", "19784866 240 18409172138835131457", "20374829 77 18335417937767112481", "20388580 30 18113903801154098845", "20621476 21 18201166442507885270", "20645477 70 18043526325819247733", "20871999 31 17895187749955908333", "21054139 6 17749388131535777002", "21267235 1 18413393133054967038", "21344244 246 17896612858822990724", "221490 88 18272083843314596712", "23402539 116 17968657099506531028", "23557571 272 18267017245983198172", "270888 7 9727640492778768467", "2838139 119 7997969046882519603", "3004659 81 17749105621524259927", "3014063 24 18129654322971597487", "3421961 26 18338797944091157441", "351380 3 18335417989491628755", "465052 167 18272936028875982542", "5104073 3 18059003982835010672", "59682541 35 18272358803189754578", "59682541 52 13479395151017190659", "636775 8 17986403192343397854", "7495541 125 18413385419831825624", "77188 2 18410293653338726685", "7970288 3 18408040728169419019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 1484, 10, -2 }, { 276, 10, -2 }, { 92, 10, -2 }, { 1643, 10, -2 }, { 115, 10, -2 }, { -6, 10, -2 }, { -1548, 10, -2 }, { -143, 10, -2 }, { 141, 10, -2 }, { 55, 10, -2 }, { -58, 10, -2 }, { 6, 10, -2 }, { 147, 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 { 704408, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2093, 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, 130, 118, 117, 108, 52, 40, 13, 58, 96, 105, 24, 127, 65, 54, 134, 107, 132, 8, 104, 77, 125, 73, 38, 126, 26, 64, 15, 74, 98, 75, 115, 56, 69, 70, 84, 29, 103, 79, 97, 5, 99, 19, 21, 27, 95, 141, 63, 113, 128, 123, 80, 116, 93, 61, 57, 36, 140, 106, 88, 47, 45, 90, 68, 50, 121, 43, 59, 31, 53, 133, 86, 30, 143, 41, 46, 81, 87, 16, 44, 114, 112, 66, 71, 139, 62, 89, 33, 3, 55, 101, 9, 39, 72, 51, 35, 135, 110, 120, 122, 76, 11, 111, 91, 17, 37, 4, 137, 100, 119, 48, 138, 2, 109, 20, 142, 78, 34, 67, 23, 42, 49, 124, 22, 92, 28, 85, 102, 32, 18, 129, 12, 136, 14, 10, 7, 131, 94, 6, 82, 83, 60, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 0.63", "2 -0.65", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.5", "7 0.28" } }, { 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 { 8, 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 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 18 anion", "5 4 5 6 8 9 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }