PC-Compounds ::= { { id { id cid 24426701 }, 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 }, element { cl, s, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 26, 14, 17, 9, 19, 10, 31, 22, 15, 17, 22, 23, 43, 11, 12, 16, 10, 13, 11, 32, 13, 33, 34, 15, 20, 21, 18, 35, 18, 36, 22, 37, 38, 24, 39, 25, 40, 26, 27, 25, 41, 42, 28, 29, 44, 30, 45, 30, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 8, lbottom 35, right 18, rtop 36, rbottom 17, 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, 49, 50 }, conformers { { x { { -69971, 10, -4 }, { 61045, 10, -4 }, { -24045, 10, -4 }, { -8861, 10, -4 }, { -47622, 10, -4 }, { 60602, 10, -4 }, { -54751, 10, -4 }, { 16752, 10, -4 }, { -10654, 10, -4 }, { -3033, 10, -4 }, { 1067, 10, -3 }, { 913, 10, -3 }, { -4573, 10, -4 }, { 75901, 10, -4 }, { 73677, 10, -4 }, { 3123, 10, -3 }, { 53152, 10, -4 }, { 39305, 10, -4 }, { -32692, 10, -4 }, { 88607, 10, -4 }, { 84575, 10, -4 }, { -45845, 10, -4 }, { -6792, 10, -3 }, { 99219, 10, -4 }, { 97252, 10, -4 }, { -75815, 10, -4 }, { -72972, 10, -4 }, { -88765, 10, -4 }, { -85922, 10, -4 }, { -93819, 10, -4 }, { -13858, 10, -4 }, { 16321, 10, -4 }, { 13703, 10, -4 }, { -10369, 10, -4 }, { 35731, 10, -4 }, { 34589, 10, -4 }, { -34528, 10, -4 }, { -28366, 10, -4 }, { 90218, 10, -4 }, { 8315, 10, -3 }, { 109136, 10, -4 }, { 105625, 10, -4 }, { -51621, 10, -4 }, { -67577, 10, -4 }, { -95052, 10, -4 }, { -89871, 10, -4 }, { -103901, 10, -4 }, { -21521, 10, -4 }, { -5709, 10, -4 }, { -18369, 10, -4 } }, y { { 3134, 10, -3 }, { -10029, 10, -4 }, { -5489, 10, -4 }, { -24286, 10, -4 }, { -14018, 10, -4 }, { 6741, 10, -4 }, { 7219, 10, -4 }, { 313, 10, -4 }, { -3661, 10, -4 }, { -13094, 10, -4 }, { -11107, 10, -4 }, { 9746, 10, -4 }, { 776, 10, -3 }, { -2369, 10, -4 }, { 6293, 10, -4 }, { 2413, 10, -4 }, { -1398, 10, -4 }, { -3556, 10, -4 }, { 4463, 10, -4 }, { -3916, 10, -4 }, { 13657, 10, -4 }, { -2015, 10, -4 }, { 4829, 10, -4 }, { 3488, 10, -4 }, { 12167, 10, -4 }, { 15114, 10, -4 }, { -8154, 10, -4 }, { 12418, 10, -4 }, { -1085, 10, -3 }, { -565, 10, -4 }, { -23455, 10, -4 }, { -18764, 10, -4 }, { 18703, 10, -4 }, { 15155, 10, -4 }, { 9568, 10, -4 }, { -10462, 10, -4 }, { 12179, 10, -4 }, { 8999, 10, -4 }, { -10673, 10, -4 }, { 20465, 10, -4 }, { 2439, 10, -4 }, { 17844, 10, -4 }, { 16872, 10, -4 }, { -16695, 10, -4 }, { 20321, 10, -4 }, { -20954, 10, -4 }, { -2665, 10, -4 }, { -15681, 10, -4 }, { -2142, 10, -3 }, { -33077, 10, -4 } }, z { { -9966, 10, -4 }, { -15278, 10, -4 }, { 15308, 10, -4 }, { 157, 10, -3 }, { 7955, 10, -4 }, { 4314, 10, -4 }, { 792, 10, -4 }, { 10237, 10, -4 }, { 13597, 10, -4 }, { 6706, 10, -4 }, { 5025, 10, -4 }, { 17128, 10, -4 }, { 18808, 10, -4 }, { -11044, 10, -4 }, { -297, 10, -4 }, { 8461, 10, -4 }, { -2797, 10, -4 }, { -979, 10, -4 }, { 9867, 10, -4 }, { -16816, 10, -4 }, { 4836, 10, -4 }, { 6119, 10, -4 }, { -38, 10, -2 }, { -11547, 10, -4 }, { -862, 10, -4 }, { -8938, 10, -4 }, { -3091, 10, -4 }, { -13368, 10, -4 }, { -752, 10, -3 }, { -12658, 10, -4 }, { -11762, 10, -4 }, { -219, 10, -4 }, { 21262, 10, -4 }, { 24266, 10, -4 }, { 15325, 10, -4 }, { -7938, 10, -4 }, { 17422, 10, -4 }, { 862, 10, -4 }, { -2516, 10, -3 }, { 13181, 10, -4 }, { -15869, 10, -4 }, { 3103, 10, -4 }, { 16, 10, -4 }, { 721, 10, -4 }, { -17395, 10, -4 }, { -6976, 10, -4 }, { -16105, 10, -4 }, { -12553, 10, -4 }, { -18781, 10, -4 }, { -14333, 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 "0174B8CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 10408, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45759, 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 12251902590535057419", "10076449 9 15339121238524397570", "10162869 55 17275106133611215672", "10190206 1 18202006491124571737", "10533779 47 11819265643147923088", "11061554 47 17967808358541007652", "11181472 205 17531249418774178048", "11386260 185 18272368715637553344", "11411753 3 17984412199316088851", "11456790 92 13479133501978711996", "12082328 90 17346319267858470777", "12498461 61 10015572923498410645", "12838862 33 18130782366024662746", "13540713 4 17842548827817068930", "14117953 113 18411991265321801100", "14150022 121 13912593940832464047", "14344974 52 18186801430881365953", "150020 25 18343863337782233104", "15198563 99 18271534091717471088", "15247644 1 14405188365590099284", "155225 1 16877659051005684237", "15690457 1 15195567892732891036", "15706992 2 15791741779888071277", "15773216 30 18339923688889437734", "16728433 110 15482664698181981594", "1754911 235 18342174466557856813", "17852330 162 17916582197511812848", "1818759 1 14476962293764060637", "19302320 297 13118291377971384078", "19315958 150 14490468664862016184", "19841028 212 11599464472520106260", "20105231 36 17132112486040146791", "2026 5 15554177973296762684", "20609170 92 18341900675732001815", "21344244 246 16916514652979426470", "21591340 7 14851607708696331811", "21792934 111 11241967083583238290", "21792961 116 18272094898513009395", "21867018 265 18060413647300084013", "232437 2 15339121246908590621", "23389318 12 17060340738902052672", "23559900 14 17560519616669802584", "23576562 1 18267298914644490773", "24771293 8 17530965740210427765", "249057 3 18340771532965821664", "306946 40 18411411852806720064", "3092352 35 16515683363993736555", "335352 9 17846781832094317538", "3711267 37 15936699189533743341", "4760202 170 18262524814447508948", "4874694 18 17846500349403788054", "54039377 194 16128653072758141237", "57303763 39 10663519531971640036", "57527306 92 17313100856233921749", "5937810 71 18340770322229000529", "59682541 35 11025795405354670710", "6081469 158 18202847643648157324", "6673363 416 18335136493710306797", "6691757 9 16081377362919621961", "9953998 17 10881405335799843593", "9962374 69 14045732738545116160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61611, 10, -2 }, { 3784, 10, -2 }, { 191, 10, -2 }, { 162, 10, -2 }, { 1338, 10, -2 }, { 19, 10, -2 }, { 7, 10, -2 }, { 1183, 10, -2 }, { -2294, 10, -2 }, { -284, 10, -2 }, { -5, 10, -1 }, { -1, 10, -1 }, { 14, 10, -2 }, { 221, 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 { 1319743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3417, 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, 142, 29, 141, 101, 54, 41, 69, 162, 2, 51, 26, 64, 102, 125, 87, 94, 65, 123, 97, 80, 104, 157, 107, 152, 53, 75, 36, 158, 153, 90, 132, 156, 63, 165, 60, 83, 40, 31, 86, 38, 15, 98, 62, 73, 12, 3, 71, 76, 114, 99, 121, 89, 96, 25, 126, 134, 66, 52, 92, 109, 119, 58, 79, 124, 7, 82, 88, 24, 14, 84, 146, 154, 37, 120, 100, 118, 91, 17, 59, 150, 33, 108, 77, 23, 105, 81, 21, 8, 49, 106, 68, 139, 93, 138, 10, 137, 45, 28, 6, 127, 161, 149, 163, 122, 144, 130, 131, 70, 159, 11, 30, 95, 133, 42, 19, 103, 34, 129, 143, 50, 67, 148, 9, 115, 151, 5, 140, 128, 85, 113, 72, 4, 47, 116, 48, 39, 16, 164, 155, 112, 46, 43, 35, 136, 110, 55, 135, 20, 32, 145, 61, 18, 13, 74, 78, 56, 22, 44, 111, 147, 57, 27, 117, 160 } } } } }, 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 -0.18", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.04", "15 0.23", "16 -0.18", "17 0.33", "18 -0.11", "19 0.34", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.57", "23 0.12", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.57", "7 -0.55", "8 0.03", "9 0.08" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 2 6 14 15 17 rings", "6 14 15 20 21 24 25 rings", "6 23 26 27 28 29 30 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 } } }