PC-Compounds ::= { { id { id cid 24981645 }, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, element { s, f, o, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 17, 21, 24, 14, 15, 26, 12, 13, 15, 14, 17, 42, 17, 20, 10, 11, 14, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 18, 19, 22, 43, 23, 44, 21, 25, 26, 24, 45, 24, 46, 27, 28, 29, 30, 47, 31, 48, 49, 50, 51, 32, 52, 32, 53, 54 }, order { single, single, single, double, double, double, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 36558, 10, -4 }, { -88057, 10, -4 }, { -905, 10, -4 }, { -51465, 10, -4 }, { 71284, 10, -4 }, { -34794, 10, -4 }, { 11254, 10, -4 }, { 29155, 10, -4 }, { -1256, 10, -3 }, { -23603, 10, -4 }, { -17163, 10, -4 }, { -30532, 10, -4 }, { -24073, 10, -4 }, { -164, 10, -4 }, { -47877, 10, -4 }, { -58417, 10, -4 }, { 24706, 10, -4 }, { -61549, 10, -4 }, { -65301, 10, -4 }, { 4295, 10, -3 }, { 48764, 10, -4 }, { -71562, 10, -4 }, { -75316, 10, -4 }, { -78445, 10, -4 }, { 50533, 10, -4 }, { 62465, 10, -4 }, { 59824, 10, -4 }, { 48609, 10, -4 }, { 67261, 10, -4 }, { 67185, 10, -4 }, { 55973, 10, -4 }, { 65261, 10, -4 }, { -1009, 10, -3 }, { -31159, 10, -4 }, { -1966, 10, -3 }, { -8757, 10, -4 }, { -24263, 10, -4 }, { -23975, 10, -4 }, { -38979, 10, -4 }, { -2798, 10, -3 }, { -16988, 10, -4 }, { 10248, 10, -4 }, { -56243, 10, -4 }, { -62931, 10, -4 }, { -74, 10, -1 }, { -80675, 10, -4 }, { 61422, 10, -4 }, { 41421, 10, -4 }, { 64346, 10, -4 }, { 63075, 10, -4 }, { 78167, 10, -4 }, { 74403, 10, -4 }, { 5448, 10, -3 }, { 70992, 10, -4 } }, y { { 24608, 10, -4 }, { -18246, 10, -4 }, { -3627, 10, -4 }, { 9374, 10, -4 }, { 10125, 10, -4 }, { 4489, 10, -4 }, { 16491, 10, -4 }, { -102, 10, -4 }, { 1696, 10, -3 }, { 9445, 10, -4 }, { 21658, 10, -4 }, { -1166, 10, -4 }, { 10584, 10, -4 }, { 8581, 10, -4 }, { 4638, 10, -4 }, { -136, 10, -3 }, { 12208, 10, -4 }, { -14879, 10, -4 }, { 6455, 10, -4 }, { 177, 10, -4 }, { 12661, 10, -4 }, { -20583, 10, -4 }, { 751, 10, -4 }, { -12769, 10, -4 }, { -11947, 10, -4 }, { 16629, 10, -4 }, { -15483, 10, -4 }, { -20187, 10, -4 }, { 29233, 10, -4 }, { -27259, 10, -4 }, { -31962, 10, -4 }, { -35498, 10, -4 }, { 25826, 10, -4 }, { 16747, 10, -4 }, { 4788, 10, -4 }, { 25604, 10, -4 }, { 29924, 10, -4 }, { -9639, 10, -4 }, { -5233, 10, -4 }, { 14682, 10, -4 }, { 2652, 10, -4 }, { 2658, 10, -3 }, { -21059, 10, -4 }, { 16995, 10, -4 }, { -31108, 10, -4 }, { 683, 10, -3 }, { -9258, 10, -4 }, { -17575, 10, -4 }, { 38159, 10, -4 }, { 29466, 10, -4 }, { 28986, 10, -4 }, { -30023, 10, -4 }, { -38377, 10, -4 }, { -44668, 10, -4 } }, z { { -3456, 10, -4 }, { -17769, 10, -4 }, { -2882, 10, -4 }, { 24532, 10, -4 }, { 463, 10, -3 }, { 8872, 10, -4 }, { -3949, 10, -4 }, { -1771, 10, -4 }, { -5048, 10, -4 }, { -12545, 10, -4 }, { 8787, 10, -4 }, { -3979, 10, -4 }, { 16715, 10, -4 }, { -3838, 10, -4 }, { 13761, 10, -4 }, { 5495, 10, -4 }, { -2976, 10, -4 }, { 6916, 10, -4 }, { -3785, 10, -4 }, { -1167, 10, -4 }, { -1915, 10, -4 }, { -941, 10, -4 }, { -11644, 10, -4 }, { -10222, 10, -4 }, { 174, 10, -4 }, { -1629, 10, -4 }, { -9613, 10, -4 }, { 11264, 10, -4 }, { -9044, 10, -4 }, { -8313, 10, -4 }, { 12564, 10, -4 }, { 2776, 10, -4 }, { -11048, 10, -4 }, { -15734, 10, -4 }, { -21656, 10, -4 }, { 14615, 10, -4 }, { 7442, 10, -4 }, { -1775, 10, -4 }, { -9584, 10, -4 }, { 26086, 10, -4 }, { 19361, 10, -4 }, { -4743, 10, -4 }, { 14112, 10, -4 }, { -4981, 10, -4 }, { 16, 10, -3 }, { -18873, 10, -4 }, { -18386, 10, -4 }, { 18995, 10, -4 }, { -3454, 10, -4 }, { -19141, 10, -4 }, { -9891, 10, -4 }, { -15943, 10, -4 }, { 212, 10, -2 }, { 3787, 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 "017D308D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 828696, 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 { 40598, 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 { "10 15 14189282760100383338", "10391435 84 18115025337310573035", "10951579 204 16298937646143224037", "11456790 92 11743575241147759372", "11475781 23 15719391758659582712", "12120059 9 17603859048499430419", "13008946 170 18265617765914666948", "13533116 47 18410577288593550160", "1361 4 18409731797947409370", "13782708 43 18187649063540118990", "14118638 360 18413111654406248916", "14251764 18 18131636711379695429", "15198563 99 16950552248179686109", "15328684 2 17560815285479698642", "1577012 14 18131362894614666449", "16126227 98 9367334947619636581", "16994733 274 8430312433777823047", "19841028 212 18409164407002981643", "20028762 73 18342741763161269006", "20165401 70 18341892953359645958", "2026 5 18411417337522466703", "21130935 74 18412830170158615346", "21298829 104 9078821983673263114", "21344244 78 18271515409257878936", "21987483 16 17702372052480992251", "22002106 203 18264479599818545426", "23081809 10 18202009815234157681", "23522609 53 18055668120270587448", "23559900 14 16009046002506381973", "24893989 43 18272937141885449478", "25269216 80 13840569370897600153", "255183 451 18338524020114878950", "3504750 166 18270404867737348353", "3663271 9 18202009814986134168", "406291 66 18341891857583712055", "4073 2 18116157847383028578", "44880568 143 17240479204658228869", "4516262 110 18264491857628574668", "45377200 153 16629969961333686847", "474113 269 18201993314618419223", "4874694 18 18114457976314884394", "5104073 3 18270963419792055832", "5109719 28 13758063113212962770", "5718773 13 18411135801365699907", "57359948 33 14056988404813937610", "9555976 147 17416131572656698305", "9689198 14 9727636124680633151", "9831232 110 17676491665680862014", "9953998 17 12895077345421371535", "9962374 69 18411131417053689806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62257, 10, -2 }, { 2726, 10, -2 }, { 34, 10, -1 }, { 139, 10, -2 }, { 2173, 10, -2 }, { 171, 10, -2 }, { 39, 10, -2 }, { 1499, 10, -2 }, { -514, 10, -2 }, { -802, 10, -2 }, { -1, 10, -2 }, { 204, 10, -2 }, { 1, 10, -1 }, { -226, 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 { 1338391, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3451, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 19, 15, 53, 32, 66, 41, 63, 55, 34, 51, 40, 49, 68, 30, 48, 28, 70, 29, 6, 39, 33, 59, 10, 42, 47, 71, 9, 21, 56, 27, 12, 58, 54, 69, 16, 61, 52, 46, 64, 43, 22, 26, 67, 17, 8, 44, 45, 36, 65, 31, 5, 23, 60, 37, 18, 38, 14, 25, 57, 20, 24, 3, 35, 11, 2, 62, 13, 4, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "12 0.3", "13 0.3", "14 0.57", "15 0.54", "16 0.09", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.17", "21 -0.05", "22 -0.15", "23 -0.15", "24 0.19", "25 0.05", "26 0.59", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "6 -0.66", "7 -0.49", "8 -0.57", "9 0.06" } }, { 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 { 82, 10, -1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 1 8 17 20 21 rings", "6 16 18 19 22 23 24 rings", "6 25 27 28 30 31 32 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 9 } } }