PC-Compounds ::= { { id { id cid 176167 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 26, 26, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 38, 39 }, aid2 { 24, 27, 8, 13, 14, 11, 12, 15, 24, 27, 56, 30, 31, 36, 21, 35, 9, 10, 40, 11, 41, 42, 12, 43, 44, 45, 46, 47, 48, 17, 19, 16, 49, 21, 50, 51, 17, 18, 20, 22, 24, 23, 52, 25, 53, 29, 26, 27, 25, 54, 55, 28, 30, 31, 32, 33, 57, 58, 34, 38, 59, 37, 60, 39, 61, 37, 62, 63, 64, 65, 66, 39, 67, 68 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -24911, 10, -4 }, { -48342, 10, -4 }, { 5472, 10, -4 }, { 47319, 10, -4 }, { -38524, 10, -4 }, { -2449, 10, -3 }, { 62087, 10, -4 }, { 2002, 10, -3 }, { 25597, 10, -4 }, { 27513, 10, -4 }, { 40802, 10, -4 }, { 42647, 10, -4 }, { -3597, 10, -4 }, { -1031, 10, -4 }, { 61863, 10, -4 }, { -14519, 10, -4 }, { -16294, 10, -4 }, { -24579, 10, -4 }, { -1555, 10, -4 }, { -27519, 10, -4 }, { 67094, 10, -4 }, { -31383, 10, -4 }, { -12837, 10, -4 }, { -2909, 10, -3 }, { -25628, 10, -4 }, { -30783, 10, -4 }, { -40551, 10, -4 }, { -38517, 10, -4 }, { 76472, 10, -4 }, { -2225, 10, -3 }, { -34373, 10, -4 }, { -48679, 10, -4 }, { 81099, 10, -4 }, { -39904, 10, -4 }, { 6682, 10, -3 }, { -17407, 10, -4 }, { 7623, 10, -3 }, { -54304, 10, -4 }, { -4997, 10, -3 }, { 22109, 10, -4 }, { 20979, 10, -4 }, { 23065, 10, -4 }, { 25146, 10, -4 }, { 24258, 10, -4 }, { 43305, 10, -4 }, { 43975, 10, -4 }, { 47521, 10, -4 }, { 45269, 10, -4 }, { 4411, 10, -4 }, { 64917, 10, -4 }, { 66655, 10, -4 }, { 8306, 10, -4 }, { -37557, 10, -4 }, { -11601, 10, -4 }, { -34249, 10, -4 }, { -43427, 10, -4 }, { 80221, 10, -4 }, { -14797, 10, -4 }, { -52183, 10, -4 }, { 88485, 10, -4 }, { -36574, 10, -4 }, { 62705, 10, -4 }, { -1013, 10, -3 }, { -24681, 10, -4 }, { -12249, 10, -4 }, { 79693, 10, -4 }, { -62145, 10, -4 }, { -54477, 10, -4 } }, y { { -30071, 10, -4 }, { 9137, 10, -4 }, { -16803, 10, -4 }, { -9975, 10, -4 }, { -11847, 10, -4 }, { 33072, 10, -4 }, { 12387, 10, -4 }, { -1648, 10, -3 }, { -2189, 10, -4 }, { -24639, 10, -4 }, { -2316, 10, -4 }, { -23908, 10, -4 }, { -22065, 10, -4 }, { -1182, 10, -3 }, { -9486, 10, -4 }, { -1386, 10, -3 }, { -20337, 10, -4 }, { -9974, 10, -4 }, { -28162, 10, -4 }, { -24909, 10, -4 }, { 4618, 10, -4 }, { 1596, 10, -4 }, { -32618, 10, -4 }, { -18837, 10, -4 }, { -31027, 10, -4 }, { 13229, 10, -4 }, { 523, 10, -4 }, { 1615, 10, -3 }, { 8643, 10, -4 }, { 23844, 10, -4 }, { 28639, 10, -4 }, { 9325, 10, -4 }, { 21728, 10, -4 }, { 34666, 10, -4 }, { 25041, 10, -4 }, { 45638, 10, -4 }, { 30148, 10, -4 }, { 15231, 10, -4 }, { 27708, 10, -4 }, { -21187, 10, -4 }, { 3221, 10, -4 }, { 3384, 10, -4 }, { -20936, 10, -4 }, { -35109, 10, -4 }, { -65, 10, -2 }, { 8167, 10, -4 }, { -29349, 10, -4 }, { -29051, 10, -4 }, { -7238, 10, -4 }, { -14333, 10, -4 }, { -15018, 10, -4 }, { -29498, 10, -4 }, { -23761, 10, -4 }, { -37399, 10, -4 }, { -34573, 10, -4 }, { -15409, 10, -4 }, { 2004, 10, -4 }, { 25558, 10, -4 }, { -403, 10, -4 }, { 25359, 10, -4 }, { 44376, 10, -4 }, { 31201, 10, -4 }, { 46524, 10, -4 }, { 53769, 10, -4 }, { 45805, 10, -4 }, { 40386, 10, -4 }, { 10012, 10, -4 }, { 3211, 10, -3 } }, z { { -28218, 10, -4 }, { -31264, 10, -4 }, { 3624, 10, -4 }, { -2814, 10, -4 }, { -32908, 10, -4 }, { 173, 10, -4 }, { -11709, 10, -4 }, { 5453, 10, -4 }, { 6154, 10, -4 }, { -5185, 10, -4 }, { 7906, 10, -4 }, { -3003, 10, -4 }, { 12542, 10, -4 }, { -7343, 10, -4 }, { -1318, 10, -4 }, { -5555, 10, -4 }, { 6991, 10, -4 }, { -14946, 10, -4 }, { 24972, 10, -4 }, { 14178, 10, -4 }, { -1923, 10, -4 }, { -1591, 10, -3 }, { 31919, 10, -4 }, { -25977, 10, -4 }, { 26623, 10, -4 }, { -7615, 10, -4 }, { -27547, 10, -4 }, { 3991, 10, -4 }, { 7357, 10, -4 }, { -9688, 10, -4 }, { 867, 10, -3 }, { 10969, 10, -4 }, { 6527, 10, -4 }, { 20023, 10, -4 }, { -12203, 10, -4 }, { 134, 10, -3 }, { -341, 10, -3 }, { 22342, 10, -4 }, { 26783, 10, -4 }, { 15122, 10, -4 }, { 14507, 10, -4 }, { -2958, 10, -4 }, { -15244, 10, -4 }, { -4867, 10, -4 }, { 17748, 10, -4 }, { 7985, 10, -4 }, { -11186, 10, -4 }, { 6337, 10, -4 }, { -15501, 10, -4 }, { 8052, 10, -4 }, { -9498, 10, -4 }, { 29272, 10, -4 }, { 10189, 10, -4 }, { 41603, 10, -4 }, { 32211, 10, -4 }, { -41033, 10, -4 }, { 15067, 10, -4 }, { -1735, 10, -3 }, { 7637, 10, -4 }, { 1361, 10, -3 }, { 23533, 10, -4 }, { -2013, 10, -3 }, { -6767, 10, -4 }, { 687, 10, -4 }, { 10975, 10, -4 }, { -4246, 10, -4 }, { 27763, 10, -4 }, { 35641, 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 "0002B02700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 861414, 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 { 71235, 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 { "10816530 145 17459195234170026827", "11007060 377 17894625967816742823", "11331351 85 17827948392123674331", "11578080 2 17060072393065074247", "11828422 8 14685040333988302531", "12655364 74 18054807327488849064", "131258 43 16985441023122598837", "14150022 121 18263375844139848547", "15082195 135 18200013119814463076", "15119646 57 18272093781372729377", "15351334 14 17703525349831131582", "15513586 35 18338235960025590121", "15968369 153 18270415987096408484", "16112460 7 18339932519816387248", "16114785 44 18341623628491838603", "18393751 57 18115605750758970449", "21033648 29 17386280995898736151", "21756936 100 18265615386069469067", "21792965 68 18041269999036192820", "22956985 138 16093213896701808786", "27425 322 18121786019482053991", "3552219 110 18336829814235562447", "3610482 184 18131637759631427140", "392239 28 18043553650316640281", "4144715 1 17386288822431923282", "437795 83 18341330115396874372", "469060 322 16805332080893273883", "50677037 204 18409725167219777980", "5252454 2 16554791696447008377", "57527585 103 17970895890206954179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76596, 10, -2 }, { 1797, 10, -2 }, { 518, 10, -2 }, { 311, 10, -2 }, { 4655, 10, -2 }, { 223, 10, -2 }, { -94, 10, -2 }, { 1679, 10, -2 }, { 16, 10, -2 }, { -263, 10, -2 }, { 261, 10, -2 }, { -671, 10, -2 }, { -166, 10, -2 }, { -211, 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 { 1724506, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4051, 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, 168, 196, 167, 38, 227, 39, 204, 134, 185, 58, 118, 98, 100, 127, 16, 214, 222, 122, 49, 150, 148, 194, 111, 77, 128, 43, 220, 162, 203, 67, 136, 202, 99, 161, 45, 10, 212, 74, 116, 84, 198, 88, 147, 138, 175, 108, 191, 140, 54, 218, 75, 50, 206, 164, 171, 57, 53, 110, 160, 158, 200, 182, 144, 132, 102, 141, 72, 187, 89, 30, 82, 37, 91, 79, 174, 60, 177, 173, 76, 46, 188, 228, 92, 86, 109, 6, 103, 146, 129, 73, 28, 193, 209, 36, 93, 95, 215, 70, 199, 40, 7, 47, 186, 125, 224, 23, 14, 22, 124, 139, 20, 59, 42, 229, 48, 27, 80, 17, 213, 41, 181, 208, 130, 159, 66, 151, 225, 226, 56, 216, 105, 165, 163, 170, 32, 197, 61, 210, 63, 149, 83, 152, 153, 176, 223, 44, 169, 33, 166, 78, 183, 69, 135, 114, 11, 51, 29, 5, 155, 123, 117, 121, 68, 64, 85, 217, 34, 21, 180, 106, 52, 31, 221, 112, 8, 71, 81, 178, 120, 119, 172, 24, 143, 219, 87, 15, 156, 90, 104, 113, 101, 142, 3, 19, 154, 25, 179, 26, 211, 145, 55, 184, 131, 12, 13, 97, 133, 62, 18, 137, 107, 201, 157, 205, 4, 9, 65, 2, 35, 115, 190, 126, 94, 189, 96, 195, 207, 192 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.57", "11 0.27", "12 0.27", "13 -0.15", "14 -0.3", "15 0.41", "16 -0.05", "18 0.06", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.17", "22 0.06", "23 -0.15", "24 0.62", "25 -0.15", "26 -0.05", "27 0.62", "29 -0.15", "3 0.05", "30 -0.3", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.16", "36 0.26", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.81", "49 0.15", "5 -0.49", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 0.05", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.62", "8 0.26" } }, { 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 { 64, 10, -1 } }, { 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "1 6 cation", "1 7 acceptor", "5 3 13 14 16 17 rings", "5 5 18 22 24 27 rings", "5 6 26 28 30 31 rings", "6 13 17 19 20 23 25 rings", "6 28 31 32 34 38 39 rings", "6 4 8 9 10 11 12 rings", "6 7 21 29 33 35 37 rings" } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }