PC-Compounds ::= { { id { id cid 40793993 }, 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 { s, f, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 16, 17, 20, 8, 11, 9, 22, 16, 18, 31, 10, 12, 14, 9, 13, 10, 32, 15, 33, 34, 13, 36, 35, 19, 37, 20, 21, 19, 18, 23, 24, 31, 27, 28, 38, 30, 39, 40, 25, 41, 26, 42, 26, 43, 44, 29, 45, 29, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, double, single, triple, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 37, right 19, rtop 16, rbottom 31, parity same, 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 { { 43314, 10, -4 }, { -31442, 10, -4 }, { -27234, 10, -4 }, { -8933, 10, -4 }, { 28077, 10, -4 }, { 61626, 10, -4 }, { 13113, 10, -4 }, { -1398, 10, -3 }, { -4797, 10, -4 }, { 8749, 10, -4 }, { -34804, 10, -4 }, { 393, 10, -3 }, { -9616, 10, -4 }, { 27388, 10, -4 }, { -46207, 10, -4 }, { 35457, 10, -4 }, { 36384, 10, -4 }, { 28509, 10, -4 }, { 37396, 10, -4 }, { -43859, 10, -4 }, { -59167, 10, -4 }, { -3462, 10, -4 }, { 37813, 10, -4 }, { 21839, 10, -4 }, { 31105, 10, -4 }, { 23218, 10, -4 }, { -54471, 10, -4 }, { -69778, 10, -4 }, { -6743, 10, -3 }, { -13541, 10, -4 }, { 50802, 10, -4 }, { 15801, 10, -4 }, { -28834, 10, -4 }, { -3855, 10, -3 }, { -16439, 10, -4 }, { 7181, 10, -4 }, { 29721, 10, -4 }, { -61145, 10, -4 }, { -1097, 10, -4 }, { 5745, 10, -4 }, { 43953, 10, -4 }, { 15646, 10, -4 }, { 32076, 10, -4 }, { 18073, 10, -4 }, { -52639, 10, -4 }, { -79868, 10, -4 }, { -75691, 10, -4 }, { -16096, 10, -4 }, { -22849, 10, -4 }, { -9615, 10, -4 } }, y { { -5883, 10, -4 }, { -14003, 10, -4 }, { 14623, 10, -4 }, { 4602, 10, -4 }, { -2923, 10, -4 }, { 27217, 10, -4 }, { 23725, 10, -4 }, { 1756, 10, -3 }, { 12536, 10, -4 }, { 15618, 10, -4 }, { 14088, 10, -4 }, { 28751, 10, -4 }, { 25667, 10, -4 }, { 26975, 10, -4 }, { 4499, 10, -4 }, { 3566, 10, -4 }, { -20104, 10, -4 }, { -16512, 10, -4 }, { 1756, 10, -3 }, { -9252, 10, -4 }, { 935, 10, -3 }, { -8556, 10, -4 }, { -33475, 10, -4 }, { -26683, 10, -4 }, { -43343, 10, -4 }, { -40014, 10, -4 }, { -1815, 10, -3 }, { 451, 10, -4 }, { -13298, 10, -4 }, { -17778, 10, -4 }, { 23184, 10, -4 }, { 11869, 10, -4 }, { 10554, 10, -4 }, { 24127, 10, -4 }, { 30026, 10, -4 }, { 35126, 10, -4 }, { 37605, 10, -4 }, { 20036, 10, -4 }, { -12316, 10, -4 }, { -8306, 10, -4 }, { -36148, 10, -4 }, { -24191, 10, -4 }, { -53754, 10, -4 }, { -47825, 10, -4 }, { -28855, 10, -4 }, { 4227, 10, -4 }, { -20226, 10, -4 }, { -14225, 10, -4 }, { -17994, 10, -4 }, { -27957, 10, -4 } }, z { { 91, 10, -2 }, { -7966, 10, -4 }, { 4098, 10, -4 }, { 22459, 10, -4 }, { -115, 10, -2 }, { -4971, 10, -4 }, { 449, 10, -4 }, { 2965, 10, -4 }, { 12186, 10, -4 }, { 10929, 10, -4 }, { -7979, 10, -4 }, { -8771, 10, -4 }, { -7514, 10, -4 }, { -889, 10, -4 }, { -6192, 10, -4 }, { -2798, 10, -4 }, { 2239, 10, -4 }, { -8741, 10, -4 }, { -2491, 10, -4 }, { -6275, 10, -4 }, { -4434, 10, -4 }, { 23091, 10, -4 }, { 6284, 10, -4 }, { -15911, 10, -4 }, { -984, 10, -4 }, { -11939, 10, -4 }, { -4602, 10, -4 }, { -2757, 10, -4 }, { -2843, 10, -4 }, { 29612, 10, -4 }, { -3853, 10, -4 }, { 1831, 10, -3 }, { -16499, 10, -4 }, { -10324, 10, -4 }, { -14748, 10, -4 }, { -16958, 10, -4 }, { -1009, 10, -4 }, { -4326, 10, -4 }, { 13057, 10, -4 }, { 29023, 10, -4 }, { 14829, 10, -4 }, { -24482, 10, -4 }, { 1981, 10, -4 }, { -17469, 10, -4 }, { -4667, 10, -4 }, { -1382, 10, -4 }, { -1537, 10, -4 }, { 39648, 10, -4 }, { 23845, 10, -4 }, { 30361, 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 "026E778900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 937817, 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 { 40675, 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 { "10906281 52 18114476655186306588", "11135926 11 18339348756018484668", "11719270 70 18411974798063805216", "11796584 16 17560526209049456301", "11828532 37 17459194135350008907", "12107183 9 17983587295265920465", "12293681 25 18114763597376109227", "12788726 201 17203620271943733881", "13560911 43 18265050232808874570", "1361 2 18410293640020190716", "14004853 49 18055608850016703976", "14659021 117 16898209734835777398", "14675020 138 18129084775642383224", "15183329 4 18131355224414842761", "15537594 2 17775000232433414997", "16993438 75 17829331633168681106", "17138139 8 17415266502066641980", "17492 89 18196369213246219142", "17909252 39 18343014484909481497", "20567600 247 18272645801320145655", "20775438 99 18334286595995047979", "20775530 9 18057595473948546918", "21133410 90 13985485063025421575", "21285901 2 17967809440302839484", "22393880 68 17823123541784311045", "345986 75 17346598535079072995", "404807 78 17971484141322637994", "463206 1 18129375080686615151", "5326457 24 18343585118828504633", "6086070 43 8070023402325423160", "6433294 58 18413106147577408047", "6669772 16 18040994063739060866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61284, 10, -2 }, { 1417, 10, -2 }, { 481, 10, -2 }, { 168, 10, -2 }, { 1986, 10, -2 }, { 296, 10, -2 }, { 133, 10, -2 }, { 203, 10, -2 }, { -378, 10, -2 }, { -705, 10, -2 }, { -116, 10, -2 }, { 13, 10, -2 }, { 89, 10, -2 }, { 13, 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 { 1326699, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3387, 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 { 2, 142, 113, 54, 36, 21, 45, 148, 74, 26, 82, 64, 16, 140, 104, 133, 94, 69, 178, 65, 61, 131, 155, 132, 33, 146, 41, 185, 49, 168, 171, 91, 13, 93, 166, 173, 137, 183, 109, 29, 174, 121, 84, 73, 136, 114, 152, 86, 79, 70, 128, 161, 182, 163, 160, 32, 56, 130, 102, 40, 78, 92, 191, 53, 147, 170, 149, 127, 96, 62, 6, 117, 106, 105, 46, 126, 95, 50, 177, 42, 97, 157, 187, 145, 181, 58, 172, 153, 141, 180, 100, 9, 119, 34, 60, 107, 98, 175, 186, 135, 124, 144, 20, 44, 35, 7, 129, 55, 30, 158, 184, 48, 150, 38, 125, 159, 76, 118, 103, 176, 47, 89, 24, 71, 66, 1, 52, 188, 67, 87, 156, 165, 25, 19, 28, 122, 134, 59, 5, 68, 88, 101, 167, 90, 3, 169, 81, 189, 43, 12, 27, 17, 154, 151, 108, 22, 72, 85, 116, 112, 138, 31, 10, 18, 63, 115, 120, 123, 4, 77, 15, 51, 139, 8, 75, 143, 39, 190, 57, 99, 80, 23, 11, 14, 37, 162, 179, 164, 110, 111, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 -0.15", "11 0.42", "12 -0.15", "13 -0.15", "14 -0.18", "15 -0.14", "16 0.33", "17 0.04", "18 0.23", "19 0.11", "2 -0.19", "20 0.19", "21 -0.15", "22 0.28", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "31 0.49", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.56", "7 0.03", "8 0.08", "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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 5 16 17 18 rings", "6 15 20 21 27 28 29 rings", "6 17 18 23 24 25 26 rings", "6 7 8 9 10 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 1 } } }