PC-Compounds ::= { { id { id cid 69608188 }, 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, 29, 30, 31 }, aid2 { 15, 22, 9, 10, 8, 14, 34, 14, 27, 21, 27, 30, 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, 31, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, double, double, 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, double, single, single, single, single, double, 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 { { -30397, 10, -4 }, { -75282, 10, -4 }, { -39167, 10, -4 }, { 15962, 10, -4 }, { 19081, 10, -4 }, { 39378, 10, -4 }, { 69287, 10, -4 }, { 1993, 10, -4 }, { -25637, 10, -4 }, { -43908, 10, -4 }, { -57829, 10, -4 }, { -6415, 10, -4 }, { -3413, 10, -4 }, { 2398, 10, -3 }, { -20231, 10, -4 }, { -17228, 10, -4 }, { 36317, 10, -4 }, { -60091, 10, -4 }, { -68589, 10, -4 }, { 41663, 10, -4 }, { 43654, 10, -4 }, { -73113, 10, -4 }, { -81611, 10, -4 }, { 53324, 10, -4 }, { -83874, 10, -4 }, { 58833, 10, -4 }, { 27184, 10, -4 }, { 50519, 10, -4 }, { 72367, 10, -4 }, { 56186, 10, -4 }, { 77057, 10, -4 }, { -37543, 10, -4 }, { -43576, 10, -4 }, { 21202, 10, -4 }, { -2279, 10, -4 }, { 3026, 10, -4 }, { -21282, 10, -4 }, { -51788, 10, -4 }, { -66982, 10, -4 }, { 35386, 10, -4 }, { 5348, 10, -3 }, { -89991, 10, -4 }, { 59429, 10, -4 }, { -94011, 10, -4 }, { 23498, 10, -4 }, { 39863, 10, -4 }, { 79183, 10, -4 }, { 50126, 10, -4 }, { 87533, 10, -4 } }, y { { -20084, 10, -4 }, { 577, 10, -3 }, { -2017, 10, -4 }, { -91, 10, -2 }, { -32279, 10, -4 }, { -40614, 10, -4 }, { 40194, 10, -4 }, { -7346, 10, -4 }, { -3885, 10, -4 }, { 11337, 10, -4 }, { 11181, 10, -4 }, { -13773, 10, -4 }, { 808, 10, -4 }, { -19782, 10, -4 }, { -12041, 10, -4 }, { 2541, 10, -4 }, { -16941, 10, -4 }, { 8489, 10, -4 }, { 13736, 10, -4 }, { -3517, 10, -4 }, { -27861, 10, -4 }, { 8349, 10, -4 }, { 13597, 10, -4 }, { 9, 10, -2 }, { 10902, 10, -4 }, { 14465, 10, -4 }, { -42076, 10, -4 }, { 24965, 10, -4 }, { 16816, 10, -4 }, { 37526, 10, -4 }, { 29743, 10, -4 }, { 17232, 10, -4 }, { 16158, 10, -4 }, { -2011, 10, -4 }, { -20042, 10, -4 }, { 5847, 10, -4 }, { 8845, 10, -4 }, { 6499, 10, -4 }, { 15832, 10, -4 }, { 3041, 10, -4 }, { -26809, 10, -4 }, { 15583, 10, -4 }, { -5954, 10, -4 }, { 10794, 10, -4 }, { -52213, 10, -4 }, { 23859, 10, -4 }, { 8892, 10, -4 }, { 46062, 10, -4 }, { 32101, 10, -4 } }, z { { -11965, 10, -4 }, { -27591, 10, -4 }, { 10446, 10, -4 }, { 68, 10, -2 }, { 3701, 10, -4 }, { -6263, 10, -4 }, { -4212, 10, -4 }, { 7652, 10, -4 }, { 9359, 10, -4 }, { 9211, 10, -4 }, { 387, 10, -3 }, { -1436, 10, -4 }, { 17594, 10, -4 }, { 2333, 10, -4 }, { -581, 10, -4 }, { 18446, 10, -4 }, { -3157, 10, -4 }, { -9628, 10, -4 }, { 12371, 10, -4 }, { -4664, 10, -4 }, { -7325, 10, -4 }, { -14625, 10, -4 }, { 7374, 10, -4 }, { 64, 10, -3 }, { -6124, 10, -4 }, { -1033, 10, -4 }, { -74, 10, -3 }, { -4774, 10, -4 }, { 1121, 10, -4 }, { -6216, 10, -4 }, { -584, 10, -4 }, { 2468, 10, -4 }, { 19056, 10, -4 }, { 11866, 10, -4 }, { -9302, 10, -4 }, { 24758, 10, -4 }, { 26312, 10, -4 }, { -16349, 10, -4 }, { 22913, 10, -4 }, { -10635, 10, -4 }, { -11833, 10, -4 }, { 13992, 10, -4 }, { 6488, 10, -4 }, { -10018, 10, -4 }, { 235, 10, -4 }, { -6421, 10, -4 }, { 4039, 10, -4 }, { -9073, 10, -4 }, { 972, 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 "042622FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1111366, 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 17834119646422254034", "10673678 19 18411989061133211118", "10835480 77 18408609162420953155", "11101153 10 18340491050322281161", "11135609 127 18411415112047846818", "11135609 187 18341049739466996234", "11297010 23 18272942613989314790", "11443803 9 17275098445577551326", "11621639 208 17899969431515422292", "11828042 200 17842824797622354119", "12144603 126 17989213608293050809", "13150687 139 17988656194536227574", "13248334 5 18338520717238678786", "14117953 113 18411427220268159772", "14415360 78 18197206173808871520", "14598715 104 17022894632750892101", "14904525 67 18042960979206426429", "14931854 50 17846511369772722968", "15183329 4 17274816923124130671", "15198563 99 17335625697161662102", "15276724 80 18339077086721330805", "15684393 108 18342164584740494975", "15840311 113 18409455760541168501", "15890870 6 18339085990758448488", "15968369 153 17894627024753102453", "16994733 274 18114459062699088553", "18335252 114 18412546501387299284", "20157964 124 18410859828500409010", "20554085 129 16660368064854270256", "20715895 44 18338241565791088120", "21033648 29 17386009507312007126", "21150785 3 17846776295976288601", "21298829 104 18337956795994472564", "21344244 181 11887951055701616756", "21781055 127 15069188857984263682", "23081809 10 17703508780016056763", "23516275 100 18113615703206833148", "23522609 53 17559414486887622233", "23569914 2 17170918575535857829", "23569943 247 9511468805845261445", "23729417 116 16829825613246441022", "306946 40 17240470404818683325", "3534868 343 17772761480973097602", "397830 11 18042140867826876203", "4073 2 18408046230012034659", "4169191 19 18411142437554597641", "4258327 124 18342179994412725995", "44249763 50 17530687619713925195", "5470011 282 18340760469694446711", "57634706 306 18260264165824059890", "6058803 2 17342394985650603883", "6327066 14 18338521971331374440", "6898599 12 18200594829505233639", "70634741 139 18338518651343124187" } }, { 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 }, { 2589, 10, -2 }, { 458, 10, -2 }, { 142, 10, -2 }, { 2289, 10, -2 }, { 159, 10, -2 }, { -22, 10, -2 }, { -2726, 10, -2 }, { -719, 10, -2 }, { -1294, 10, -2 }, { -103, 10, -2 }, { 305, 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 { 1316293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3296, 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, 84, 62, 24, 74, 49, 82, 81, 92, 125, 167, 73, 97, 58, 33, 89, 155, 178, 149, 28, 147, 99, 108, 95, 19, 145, 130, 131, 53, 172, 107, 179, 78, 75, 87, 86, 85, 134, 2, 69, 14, 44, 39, 88, 156, 141, 60, 168, 50, 126, 122, 139, 132, 163, 43, 144, 180, 146, 80, 4, 20, 65, 151, 35, 104, 54, 37, 116, 137, 36, 83, 71, 136, 45, 102, 27, 150, 153, 111, 34, 112, 13, 140, 98, 154, 164, 31, 119, 177, 10, 124, 115, 169, 120, 109, 113, 47, 66, 129, 160, 90, 133, 101, 3, 100, 171, 93, 165, 142, 114, 138, 55, 158, 41, 157, 38, 25, 72, 94, 26, 22, 51, 148, 8, 173, 91, 176, 162, 118, 57, 29, 9, 77, 67, 110, 96, 40, 128, 7, 42, 175, 143, 135, 159, 70, 11, 105, 152, 46, 123, 117, 16, 61, 12, 6, 127, 30, 32, 170, 68, 121, 166, 21, 15, 174, 76, 5, 63, 64, 79, 56, 18, 23, 52, 103, 17, 59, 48, 161, 106 } } } } }, 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 -0.15", "3 -0.36", "30 0.16", "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 } } }