PC-Compounds ::= { { id { id cid 10067878 }, 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 }, element { o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 24, 28, 11, 19, 8, 11, 33, 14, 44, 45, 9, 10, 11, 12, 13, 15, 14, 17, 12, 29, 13, 30, 31, 32, 20, 18, 34, 19, 21, 22, 23, 35, 19, 36, 25, 38, 24, 37, 26, 39, 25, 40, 27, 41, 27, 42, 43, 46, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 7, lbottom 34, right 18, rtop 36, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { -84111, 10, -4 }, { 46545, 10, -4 }, { -45262, 10, -4 }, { 43481, 10, -4 }, { 49226, 10, -4 }, { 24749, 10, -4 }, { -2898, 10, -4 }, { 56694, 10, -4 }, { 16405, 10, -4 }, { 1927, 10, -3 }, { 39163, 10, -4 }, { 2581, 10, -4 }, { 5446, 10, -4 }, { 59574, 10, -4 }, { -17315, 10, -4 }, { -506, 10, -2 }, { 67063, 10, -4 }, { -26499, 10, -4 }, { -41043, 10, -4 }, { 72836, 10, -4 }, { -62922, 10, -4 }, { -46905, 10, -4 }, { 80323, 10, -4 }, { -71911, 10, -4 }, { 8321, 10, -3 }, { -55893, 10, -4 }, { -68397, 10, -4 }, { -92809, 10, -4 }, { 20212, 10, -4 }, { 2558, 10, -3 }, { -3498, 10, -4 }, { 1355, 10, -4 }, { 36445, 10, -4 }, { -20625, 10, -4 }, { 65898, 10, -4 }, { -23492, 10, -4 }, { -6573, 10, -3 }, { 75231, 10, -4 }, { -37457, 10, -4 }, { 88417, 10, -4 }, { 93535, 10, -4 }, { -53189, 10, -4 }, { -74897, 10, -4 }, { 51617, 10, -4 }, { 39499, 10, -4 }, { -95543, 10, -4 }, { -88605, 10, -4 }, { -102049, 10, -4 } }, y { { 7635, 10, -4 }, { -21045, 10, -4 }, { -23466, 10, -4 }, { 2245, 10, -4 }, { 30006, 10, -4 }, { -13001, 10, -4 }, { -16717, 10, -4 }, { 6798, 10, -4 }, { -3, 10, -1 }, { -2486, 10, -3 }, { -11066, 10, -4 }, { -4857, 10, -4 }, { -26719, 10, -4 }, { 20405, 10, -4 }, { -18658, 10, -4 }, { -67, 10, -3 }, { -2513, 10, -4 }, { -8774, 10, -4 }, { -11989, 10, -4 }, { 24706, 10, -4 }, { -1965, 10, -4 }, { 1084, 10, -3 }, { 1787, 10, -4 }, { 8682, 10, -4 }, { 15397, 10, -4 }, { 21488, 10, -4 }, { 20409, 10, -4 }, { 18901, 10, -4 }, { 6205, 10, -4 }, { -32762, 10, -4 }, { 3073, 10, -4 }, { -3602, 10, -3 }, { 9485, 10, -4 }, { -29003, 10, -4 }, { -132, 10, -2 }, { 162, 10, -3 }, { -1104, 10, -3 }, { 35281, 10, -4 }, { 11942, 10, -4 }, { -5445, 10, -4 }, { 18743, 10, -4 }, { 30583, 10, -4 }, { 29048, 10, -4 }, { 39815, 10, -4 }, { 27396, 10, -4 }, { 20966, 10, -4 }, { 27687, 10, -4 }, { 16328, 10, -4 } }, z { { 9218, 10, -4 }, { -73, 10, -3 }, { -714, 10, -4 }, { 214, 10, -4 }, { 2283, 10, -4 }, { -568, 10, -4 }, { -775, 10, -4 }, { 712, 10, -4 }, { -5559, 10, -4 }, { 4319, 10, -4 }, { -463, 10, -4 }, { -5661, 10, -4 }, { 4215, 10, -4 }, { 1717, 10, -4 }, { -89, 10, -3 }, { -2225, 10, -4 }, { 182, 10, -4 }, { -1752, 10, -4 }, { -1594, 10, -4 }, { 2191, 10, -4 }, { 3874, 10, -4 }, { -89, 10, -2 }, { 658, 10, -4 }, { 3276, 10, -4 }, { 1662, 10, -4 }, { -9499, 10, -4 }, { -3411, 10, -4 }, { 8221, 10, -4 }, { -9885, 10, -4 }, { 8304, 10, -4 }, { -9921, 10, -4 }, { 8088, 10, -4 }, { 1023, 10, -4 }, { -285, 10, -4 }, { -682, 10, -4 }, { -1789, 10, -4 }, { 9147, 10, -4 }, { 2974, 10, -4 }, { -14117, 10, -4 }, { 228, 10, -4 }, { 2027, 10, -4 }, { -14789, 10, -4 }, { -4279, 10, -4 }, { 2974, 10, -4 }, { 1719, 10, -4 }, { -2183, 10, -4 }, { 13231, 10, -4 }, { 13502, 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 "00999FA600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1159402, 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 { 45674, 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 18113618971849608043", "10625338 131 18337382739049921776", "10835480 77 18410571777738935631", "10930396 42 16950002531342236069", "11409948 8 18261123976840543307", "11456790 92 18260821614921258192", "11963148 33 9943539492250436732", "125118 31 18335985354871721604", "12539765 74 18272096006831148710", "13248334 5 18194401096377038098", "13668630 136 10807931557462347783", "13685833 64 8862947182453665310", "13740195 50 18335145319804504467", "14394314 77 18339927018190445561", "14556957 393 16630539443842746361", "14617042 71 18341618080058691241", "14849402 71 18411418436353215929", "14933364 13 18410011035277378590", "15198563 99 13758078429926230067", "15419008 145 18115293481268323048", "15461852 350 17632290212218791919", "15510800 12 11098126726538744144", "15690457 1 10881403144580194633", "1577012 14 18412537713030091639", "15840311 113 18410016507018202391", "16087824 20 18411139152485182848", "16126227 98 18411702084962692819", "16989713 51 17273124924847910783", "1768 4 18412832378684357273", "17686467 74 18260550061551128747", "18603816 31 12829499181875056497", "19302320 297 18187368757069521156", "20105231 36 12468630600926525744", "20281389 69 18333732382162673367", "20505436 4 18342171155413268343", "21033648 29 18339349881705747024", "21130935 74 18113617863575044883", "21298829 104 18410012160701371484", "21304304 249 8934995980171919521", "21424621 283 18259702298318610642", "21585482 111 18262515884271302197", "23524908 199 17632587007612749502", "23569943 247 9942435599665887652", "23576562 1 15553865815305771353", "24771293 8 18261109729484579924", "25269216 80 16988267769265951095", "2838139 119 18340762758326563206", "3633792 109 18202570558070384006", "3711267 37 18129956593984971649", "4073 2 18186523236806820746", "4093350 32 17846781784934034958", "4169191 19 18411133619923129981", "465052 167 10737279139807009250", "504579 68 14261350254254134875", "504843 32 17775282819796931375", "5080951 261 16371005269890559019", "5104073 3 17894908525141335827", "5385378 56 17967527948694885738", "54039377 194 8718824293517278689", "5758199 1 18259984876948954795", "5911458 16 18060144219443329457", "59682541 35 18113627777154959881", "6328613 192 18343301470107575899", "636775 72 18337669827638415680", "636775 8 8574446361297248632", "9689198 14 18412547612918763190", "9953998 17 17894634760527148243", "9962374 69 10737580456730611697", "999808 66 9871750221634595845" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 2952, 10, -2 }, { 311, 10, -2 }, { 77, 10, -2 }, { 976, 10, -2 }, { 23, 10, -2 }, { 2, 10, -2 }, { 2511, 10, -2 }, { -473, 10, -2 }, { -131, 10, -2 }, { -2, 10, -1 }, { 81, 10, -2 }, { 15, 10, -2 }, { 26, 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 { 119304, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2979, 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, 101, 165, 151, 87, 18, 48, 140, 55, 68, 145, 163, 47, 122, 129, 17, 62, 149, 8, 49, 97, 69, 171, 59, 164, 5, 42, 160, 19, 75, 94, 67, 43, 21, 90, 146, 133, 27, 126, 2, 98, 158, 167, 91, 3, 46, 95, 81, 70, 53, 107, 56, 103, 123, 41, 88, 13, 135, 141, 86, 120, 110, 24, 137, 124, 23, 119, 117, 144, 40, 61, 150, 113, 73, 157, 116, 57, 79, 169, 80, 77, 22, 130, 9, 74, 132, 72, 156, 33, 76, 121, 109, 166, 15, 28, 16, 44, 78, 108, 83, 104, 112, 39, 154, 159, 10, 143, 127, 84, 82, 37, 36, 114, 6, 153, 66, 71, 139, 60, 147, 20, 118, 7, 131, 4, 89, 125, 35, 58, 30, 111, 54, 38, 14, 99, 106, 92, 138, 32, 172, 115, 63, 52, 93, 136, 96, 148, 85, 161, 31, 34, 65, 134, 45, 12, 162, 11, 100, 102, 168, 105, 170, 26, 64, 29, 152, 51, 50, 128, 25, 155, 142 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.36", "10 -0.15", "11 0.54", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.18", "16 0.09", "17 -0.15", "18 -0.14", "19 0.47", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "5 -0.9", "6 0.09", "7 0.03", "8 0.12", "9 -0.15" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 16 21 22 24 26 27 rings", "6 6 7 9 10 12 13 rings", "6 8 14 17 20 23 25 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }