PC-Compounds ::= { { id { id cid 69608177 }, 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 }, element { cl, f, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 15, 22, 9, 10, 8, 14, 34, 14, 27, 21, 27, 29, 31, 12, 13, 15, 16, 11, 32, 33, 18, 19, 15, 35, 16, 36, 17, 37, 20, 21, 22, 38, 23, 39, 24, 40, 41, 25, 25, 42, 26, 43, 44, 28, 29, 45, 30, 46, 47, 31, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 20, ltop 17, lbottom 40, right 24, rtop 26, rbottom 43, parity any, 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 }, conformers { { x { { -30327, 10, -4 }, { -75229, 10, -4 }, { -39114, 10, -4 }, { 16021, 10, -4 }, { 19157, 10, -4 }, { 39461, 10, -4 }, { 55162, 10, -4 }, { 2051, 10, -4 }, { -25582, 10, -4 }, { -43864, 10, -4 }, { -57784, 10, -4 }, { -6352, 10, -4 }, { -3362, 10, -4 }, { 24047, 10, -4 }, { -20169, 10, -4 }, { -17179, 10, -4 }, { 36383, 10, -4 }, { -60042, 10, -4 }, { -68547, 10, -4 }, { 41719, 10, -4 }, { 43727, 10, -4 }, { -73064, 10, -4 }, { -81568, 10, -4 }, { 53376, 10, -4 }, { -83827, 10, -4 }, { 58876, 10, -4 }, { 27267, 10, -4 }, { 72377, 10, -4 }, { 50762, 10, -4 }, { 77281, 10, -4 }, { 68343, 10, -4 }, { -37502, 10, -4 }, { -43536, 10, -4 }, { 21255, 10, -4 }, { -221, 10, -3 }, { 3072, 10, -4 }, { -21239, 10, -4 }, { -51737, 10, -4 }, { -66942, 10, -4 }, { 35441, 10, -4 }, { 53553, 10, -4 }, { -8995, 10, -3 }, { 59504, 10, -4 }, { -93964, 10, -4 }, { 23587, 10, -4 }, { 79208, 10, -4 }, { 40093, 10, -4 }, { 87768, 10, -4 }, { 71666, 10, -4 } }, y { { -20102, 10, -4 }, { 574, 10, -3 }, { -2068, 10, -4 }, { -9109, 10, -4 }, { -32282, 10, -4 }, { -4059, 10, -3 }, { 37771, 10, -4 }, { -7365, 10, -4 }, { -3926, 10, -4 }, { 11283, 10, -4 }, { 11124, 10, -4 }, { -13787, 10, -4 }, { 773, 10, -4 }, { -1978, 10, -3 }, { -12066, 10, -4 }, { 2495, 10, -4 }, { -16924, 10, -4 }, { 8447, 10, -4 }, { 13661, 10, -4 }, { -3494, 10, -4 }, { -27833, 10, -4 }, { 8304, 10, -4 }, { 1352, 10, -3 }, { 925, 10, -4 }, { 1084, 10, -3 }, { 14496, 10, -4 }, { -42068, 10, -4 }, { 17063, 10, -4 }, { 25099, 10, -4 }, { 29971, 10, -4 }, { 39882, 10, -4 }, { 17191, 10, -4 }, { 16093, 10, -4 }, { -2023, 10, -4 }, { -20044, 10, -4 }, { 5807, 10, -4 }, { 8787, 10, -4 }, { 6471, 10, -4 }, { 15746, 10, -4 }, { 3094, 10, -4 }, { -26769, 10, -4 }, { 15491, 10, -4 }, { -5926, 10, -4 }, { 10729, 10, -4 }, { -52209, 10, -4 }, { 9123, 10, -4 }, { 24048, 10, -4 }, { 32205, 10, -4 }, { 50116, 10, -4 } }, z { { -11983, 10, -4 }, { -27584, 10, -4 }, { 10448, 10, -4 }, { 6802, 10, -4 }, { 3675, 10, -4 }, { -6296, 10, -4 }, { -6379, 10, -4 }, { 7654, 10, -4 }, { 9361, 10, -4 }, { 9229, 10, -4 }, { 3886, 10, -4 }, { -1443, 10, -4 }, { 17605, 10, -4 }, { 2322, 10, -4 }, { -588, 10, -4 }, { 18457, 10, -4 }, { -3162, 10, -4 }, { -9615, 10, -4 }, { 12389, 10, -4 }, { -4652, 10, -4 }, { -7343, 10, -4 }, { -14615, 10, -4 }, { 739, 10, -3 }, { 659, 10, -4 }, { -6112, 10, -4 }, { -996, 10, -4 }, { -776, 10, -4 }, { 1117, 10, -4 }, { -4698, 10, -4 }, { -513, 10, -4 }, { -4238, 10, -4 }, { 2494, 10, -4 }, { 1908, 10, -3 }, { 11877, 10, -4 }, { -9316, 10, -4 }, { 24776, 10, -4 }, { 26331, 10, -4 }, { -16338, 10, -4 }, { 22933, 10, -4 }, { -1059, 10, -3 }, { -11848, 10, -4 }, { 14009, 10, -4 }, { 6486, 10, -4 }, { -10007, 10, -4 }, { 186, 10, -4 }, { 4027, 10, -4 }, { -637, 10, -3 }, { 1078, 10, -4 }, { -5641, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042622F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1108468, 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 { 4581, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17834119646427528786", "10673678 19 18411989061133217614", "10835480 77 18408609162410397155", "11101153 10 18340491050322274665", "11135609 127 18411415112058402826", "11135609 187 18341049739467009226", "11297010 23 18272942613994583038", "11443803 9 17275098445609193326", "11621639 208 17900250906497414180", "11828042 200 17843106272583221039", "12144603 126 17989213608293044321", "13150687 139 17988375819071138206", "13248334 5 18338520721538914330", "14117953 113 18411427220273441020", "14415360 78 18196924698847985092", "14598715 104 17022894632745617349", "14904525 67 18043242454177862325", "14931854 50 17774453771445128512", "15183329 4 17274816923129411935", "15198563 99 17335625697166943350", "15276724 80 18339077086716049557", "15684393 108 18342164584740494975", "15840311 113 18409455760551705013", "15890870 6 18339085990758454984", "15968369 153 17894627024758370709", "16994733 274 18114740537670524465", "18335252 114 18412546505692829068", "20157964 124 18410859828474061250", "20554085 129 16660366969637616272", "20715895 44 18338241565796362880", "21033648 29 17385728032345852454", "21150785 3 17846494820994303185", "21298829 104 18337956796020846332", "21344244 181 11887951055712166260", "21781055 127 15069188857989531946", "23081809 10 17703508780016063259", "23516275 100 18186517722275132748", "23522609 53 17559414486882340985", "23569914 2 17171200050502018973", "23569943 247 9511468805834705445", "306946 40 17240470409108375861", "3534868 343 17773042955955083010", "397830 11 18114198461859535883", "4073 2 18408045130479327339", "4169191 19 18411423916826269137", "4258327 124 18342178894901098211", "44249763 50 17458630025670722491", "5470011 282 18340760469689139447", "57634706 306 18260264165824072882", "6058803 2 17342394989935015187", "6327066 14 18338521971331367952", "6898599 12 18200594829499952383", "70634741 139 18338518651348392443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60677, 10, -2 }, { 2597, 10, -2 }, { 46, 10, -1 }, { 142, 10, -2 }, { 2246, 10, -2 }, { 162, 10, -2 }, { -22, 10, -2 }, { -2768, 10, -2 }, { -723, 10, -2 }, { -13, 10, 0 }, { -102, 10, -2 }, { 306, 10, -2 }, { -2, 10, -1 }, { -66, 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 { 1316065, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3298, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 47, 82, 72, 46, 59, 38, 22, 75, 29, 7, 96, 84, 88, 13, 57, 54, 73, 66, 5, 69, 94, 100, 53, 58, 23, 102, 93, 24, 78, 41, 33, 15, 76, 60, 99, 48, 89, 35, 34, 83, 30, 98, 64, 104, 68, 3, 97, 36, 56, 21, 27, 90, 39, 106, 14, 62, 81, 63, 10, 87, 17, 50, 43, 91, 65, 103, 31, 12, 4, 9, 77, 49, 67, 80, 105, 26, 86, 71, 20, 92, 8, 55, 52, 40, 37, 25, 32, 85, 44, 70, 19, 11, 6, 28, 51, 101, 2, 74, 18, 42, 16, 79, 95, 45, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.18", "10 0.42", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.41", "15 0.18", "16 -0.15", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.18", "21 0.16", "22 0.19", "23 -0.15", "24 -0.18", "25 -0.15", "26 0.03", "27 0.47", "28 -0.15", "29 0.16", "3 -0.36", "30 -0.15", "31 0.16", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "6 -0.62", "7 -0.62", "8 0.1", "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 { 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 3 acceptor", "1 4 donor", "1 7 acceptor", "3 4 5 14 cation", "3 5 6 27 cation", "6 11 18 19 22 23 25 rings", "6 5 6 14 17 21 27 rings", "6 7 26 28 29 30 31 rings", "6 8 9 12 13 15 16 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }