PC-Compounds ::= { { id { id cid 69608180 }, 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, f, o, n, n, 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, 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, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31 }, aid2 { 17, 24, 11, 12, 10, 16, 35, 16, 29, 23, 29, 30, 32, 31, 32, 32, 49, 50, 14, 15, 17, 18, 13, 33, 34, 20, 21, 17, 36, 18, 37, 19, 38, 22, 23, 24, 39, 25, 40, 27, 41, 42, 26, 26, 43, 44, 28, 45, 30, 31, 46, 47, 48 }, order { single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, 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, single, single } }, stereo { planar { left 22, ltop 19, lbottom 41, right 27, rtop 28, rbottom 45, 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, 50 }, conformers { { x { { -33772, 10, -4 }, { -7712, 10, -3 }, { -41665, 10, -4 }, { 13019, 10, -4 }, { 14899, 10, -4 }, { 34765, 10, -4 }, { 55258, 10, -4 }, { 76642, 10, -4 }, { 74468, 10, -4 }, { -839, 10, -4 }, { -28251, 10, -4 }, { -45674, 10, -4 }, { -59555, 10, -4 }, { -9537, 10, -4 }, { -5846, 10, -4 }, { 20471, 10, -4 }, { -23243, 10, -4 }, { -19552, 10, -4 }, { 3297, 10, -3 }, { -61893, 10, -4 }, { -70204, 10, -4 }, { 3904, 10, -3 }, { 39728, 10, -4 }, { -74879, 10, -4 }, { -8319, 10, -3 }, { -85528, 10, -4 }, { 50893, 10, -4 }, { 57132, 10, -4 }, { 22483, 10, -4 }, { 4988, 10, -3 }, { 70607, 10, -4 }, { 68495, 10, -4 }, { -38966, 10, -4 }, { -4513, 10, -3 }, { 18608, 10, -4 }, { -5706, 10, -4 }, { 819, 10, -4 }, { -23299, 10, -4 }, { -53676, 10, -4 }, { -68538, 10, -4 }, { 33163, 10, -4 }, { 49618, 10, -4 }, { -91483, 10, -4 }, { -95637, 10, -4 }, { 56632, 10, -4 }, { 18251, 10, -4 }, { 39186, 10, -4 }, { 77239, 10, -4 }, { 68761, 10, -4 }, { 8438, 10, -3 } }, y { { -19663, 10, -4 }, { 8892, 10, -4 }, { -1611, 10, -4 }, { -11585, 10, -4 }, { -34831, 10, -4 }, { -44044, 10, -4 }, { 33294, 10, -4 }, { 2385, 10, -3 }, { 46723, 10, -4 }, { -9097, 10, -4 }, { -4184, 10, -4 }, { 12002, 10, -4 }, { 12708, 10, -4 }, { -14873, 10, -4 }, { -867, 10, -4 }, { -22591, 10, -4 }, { -12416, 10, -4 }, { 1591, 10, -4 }, { -20309, 10, -4 }, { 10418, 10, -4 }, { 15666, 10, -4 }, { -7165, 10, -4 }, { -31522, 10, -4 }, { 11084, 10, -4 }, { 16333, 10, -4 }, { 14041, 10, -4 }, { -3492, 10, -4 }, { 9787, 10, -4 }, { -44958, 10, -4 }, { 2099, 10, -3 }, { 11836, 10, -4 }, { 33993, 10, -4 }, { 17681, 10, -4 }, { 16596, 10, -4 }, { -4896, 10, -4 }, { -21194, 10, -4 }, { 3668, 10, -4 }, { 7943, 10, -4 }, { 8121, 10, -4 }, { 17456, 10, -4 }, { -97, 10, -4 }, { -3091, 10, -3 }, { 18633, 10, -4 }, { 1456, 10, -3 }, { -10773, 10, -4 }, { -54899, 10, -4 }, { 20748, 10, -4 }, { 3707, 10, -4 }, { 54651, 10, -4 }, { 47755, 10, -4 } }, z { { -12366, 10, -4 }, { -27626, 10, -4 }, { 10379, 10, -4 }, { 6799, 10, -4 }, { 3233, 10, -4 }, { -6824, 10, -4 }, { -5215, 10, -4 }, { 639, 10, -4 }, { -4129, 10, -4 }, { 7633, 10, -4 }, { 9306, 10, -4 }, { 9403, 10, -4 }, { 4007, 10, -4 }, { -1618, 10, -4 }, { 17722, 10, -4 }, { 2142, 10, -4 }, { -78, 10, -3 }, { 18556, 10, -4 }, { -3241, 10, -4 }, { -9552, 10, -4 }, { 12518, 10, -4 }, { -4449, 10, -4 }, { -7606, 10, -4 }, { -14602, 10, -4 }, { 7469, 10, -4 }, { -609, 10, -3 }, { 994, 10, -4 }, { -378, 10, -4 }, { -1379, 10, -4 }, { -3889, 10, -4 }, { 1784, 10, -4 }, { -284, 10, -3 }, { 2807, 10, -4 }, { 19347, 10, -4 }, { 12031, 10, -4 }, { -9596, 10, -4 }, { 25013, 10, -4 }, { 26536, 10, -4 }, { -16282, 10, -4 }, { 23107, 10, -4 }, { -10247, 10, -4 }, { -12054, 10, -4 }, { 14095, 10, -4 }, { -10024, 10, -4 }, { 6692, 10, -4 }, { -627, 10, -4 }, { -5703, 10, -4 }, { 4585, 10, -4 }, { -6721, 10, -4 }, { -2446, 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 "042622F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1161852, 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 { 5596, 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 { "10280341 67 18127121091184115976", "10533779 1 18338510967399276760", "10673678 19 18411427210696744362", "10835480 77 18409171000130949027", "11135609 127 18410852149009264874", "11135609 187 18341049735103522114", "11297010 23 18272942596762187214", "11443803 9 17203320114566173446", "11621639 208 17828475873994305476", "11828042 200 17842823689594631783", "12124843 1 17845104046571643948", "12144603 126 17917437476383854961", "13248334 5 18338802187836078034", "14117953 113 18411989057787952692", "14142895 15 18411701011136303859", "14415360 78 18196924685852235444", "14598715 104 17095516263426963493", "14904525 67 18042962065880612077", "14931854 50 17774735242079366672", "15183329 4 17274814711305702487", "15198563 99 17336186439422830462", "15276724 80 18339640023879475517", "15684393 108 18342163472412530599", "15685185 35 18340206413521562164", "15840311 113 18409737222791122391", "15890870 6 18411706521812050944", "15968369 153 17895191057133175909", "16994733 274 18187079598168990585", "20157964 124 18339083692053789146", "20715895 44 18410862096849815896", "21033648 29 17530688736183914710", "21133410 38 18057628519775322696", "21298829 104 18337674217184741124", "21344244 181 11743833664249489748", "21781055 127 15141531212522471578", "23516275 100 18186517709200300804", "23522609 53 17559976324534093729", "23569914 2 17170920757416089501", "23729417 116 16757766915280611686", "3534868 343 17701265728681657018", "3918712 181 18270680987032701128", "397830 11 18115042869731221899", "4073 2 18408608067679773987", "4169191 19 18411986853963347377", "4258327 124 18342741832059346915", "44249763 50 17603309254706127867", "54583773 228 18341049727146687519", "5470011 282 18341041931844271207", "57634706 306 18261109681691826250", "6058803 2 17270900337355616971", "6327066 14 18338803437623016632", "6898599 12 18200876291786991927", "70634741 139 18411138083017078003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61739, 10, -2 }, { 265, 10, -1 }, { 508, 10, -2 }, { 141, 10, -2 }, { 2165, 10, -2 }, { 15, 10, -1 }, { -21, 10, -2 }, { -3222, 10, -2 }, { -707, 10, -2 }, { -1414, 10, -2 }, { -12, 10, -1 }, { 316, 10, -2 }, { -2, 10, -1 }, { -48, 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 { 1338498, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3352, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 119, 131, 91, 22, 47, 5, 37, 88, 167, 115, 29, 101, 133, 112, 158, 67, 154, 135, 38, 140, 28, 81, 13, 90, 97, 82, 139, 26, 109, 52, 72, 34, 50, 99, 100, 79, 74, 20, 62, 96, 84, 134, 92, 136, 166, 168, 33, 87, 68, 148, 114, 107, 11, 71, 32, 55, 77, 89, 44, 108, 8, 94, 104, 150, 125, 149, 142, 60, 86, 141, 128, 64, 3, 41, 103, 159, 57, 161, 117, 95, 153, 169, 137, 18, 127, 116, 102, 27, 39, 2, 126, 155, 78, 157, 7, 118, 63, 124, 152, 9, 10, 132, 53, 31, 147, 4, 110, 151, 73, 61, 30, 120, 46, 65, 144, 121, 56, 14, 164, 145, 129, 45, 146, 156, 70, 66, 106, 69, 25, 24, 48, 35, 160, 98, 16, 165, 40, 43, 122, 171, 111, 93, 85, 162, 58, 15, 143, 170, 36, 54, 42, 17, 12, 59, 80, 138, 130, 49, 51, 23, 21, 6, 123, 19, 83, 105, 76, 113, 163, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.18", "10 0.1", "11 0.08", "12 0.42", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.41", "17 0.18", "18 -0.15", "19 0.03", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.18", "23 0.16", "24 0.19", "25 -0.15", "26 -0.15", "27 -0.18", "28 0.03", "29 0.47", "3 -0.36", "30 0.16", "31 0.16", "32 0.72", "35 0.4", "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 0.4", "5 -0.62", "50 0.4", "6 -0.62", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { "11", "1 3 acceptor", "1 4 donor", "1 7 acceptor", "1 9 donor", "3 4 5 16 cation", "3 5 6 29 cation", "4 7 8 9 32 cation", "6 10 11 14 15 17 18 rings", "6 13 20 21 24 25 26 rings", "6 5 6 16 19 23 29 rings", "6 7 8 28 30 31 32 rings" } } }, count { heavy-atom 32, 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 11 } } }