PC-Compounds ::= { { id { id cid 1104 }, 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 }, element { o, o, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21 }, aid2 { 17, 57, 21, 58, 18, 55, 56, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 20, 44, 45, 19, 46, 18, 19, 47, 21, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 17, above 1, top 18, bottom 19, below 47, parity any, type tetrahedral }, tetrahedral { center 18, above 3, top 17, bottom 21, below 48, parity any, type tetrahedral }, planar { left 16, ltop 14, lbottom 46, right 19, rtop 17, rbottom 49, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -52149, 10, -4 }, { -1595, 10, -3 }, { -39241, 10, -4 }, { 1111, 10, -3 }, { 23115, 10, -4 }, { -1057, 10, -4 }, { 35373, 10, -4 }, { -12968, 10, -4 }, { 47132, 10, -4 }, { -25373, 10, -4 }, { 59125, 10, -4 }, { -37707, 10, -4 }, { 70764, 10, -4 }, { -43078, 10, -4 }, { 82858, 10, -4 }, { -47021, 10, -4 }, { -46134, 10, -4 }, { -3421, 10, -3 }, { -4218, 10, -3 }, { 94563, 10, -4 }, { -26973, 10, -4 }, { 8594, 10, -4 }, { 13776, 10, -4 }, { 20233, 10, -4 }, { 25832, 10, -4 }, { -3819, 10, -4 }, { 1504, 10, -4 }, { 32518, 10, -4 }, { 38546, 10, -4 }, { -10107, 10, -4 }, { -15375, 10, -4 }, { 50027, 10, -4 }, { 44016, 10, -4 }, { -27907, 10, -4 }, { -22724, 10, -4 }, { 56155, 10, -4 }, { 62356, 10, -4 }, { -45562, 10, -4 }, { -35214, 10, -4 }, { 73597, 10, -4 }, { 67591, 10, -4 }, { -51946, 10, -4 }, { -35743, 10, -4 }, { 80151, 10, -4 }, { 85965, 10, -4 }, { -54752, 10, -4 }, { -53752, 10, -4 }, { -27014, 10, -4 }, { -34525, 10, -4 }, { 97731, 10, -4 }, { 9189, 10, -3 }, { 103096, 10, -4 }, { -33712, 10, -4 }, { -23063, 10, -4 }, { -43503, 10, -4 }, { -31437, 10, -4 }, { -60142, 10, -4 }, { -11679, 10, -4 } }, y { { -21645, 10, -4 }, { -26959, 10, -4 }, { -37647, 10, -4 }, { 17101, 10, -4 }, { 10865, 10, -4 }, { 17891, 10, -4 }, { 9168, 10, -4 }, { 2442, 10, -3 }, { 2262, 10, -4 }, { 25675, 10, -4 }, { 946, 10, -4 }, { 31942, 10, -4 }, { -6291, 10, -4 }, { 23823, 10, -4 }, { -7308, 10, -4 }, { 9992, 10, -4 }, { -1551, 10, -3 }, { -242, 10, -2 }, { -1663, 10, -4 }, { -142, 10, -2 }, { -18661, 10, -4 }, { 11128, 10, -4 }, { 2714, 10, -3 }, { 1037, 10, -4 }, { 17058, 10, -4 }, { 7821, 10, -4 }, { 23683, 10, -4 }, { 3349, 10, -4 }, { 19037, 10, -4 }, { 34402, 10, -4 }, { 18481, 10, -4 }, { 7996, 10, -4 }, { -7678, 10, -4 }, { 1585, 10, -3 }, { 31903, 10, -4 }, { -456, 10, -3 }, { 1092, 10, -3 }, { 33085, 10, -4 }, { 4204, 10, -3 }, { -907, 10, -4 }, { -16342, 10, -4 }, { 28852, 10, -4 }, { 23478, 10, -4 }, { -12894, 10, -4 }, { 2711, 10, -4 }, { 9552, 10, -4 }, { -15076, 10, -4 }, { -25381, 10, -4 }, { -1206, 10, -4 }, { -8663, 10, -4 }, { -24368, 10, -4 }, { -14832, 10, -4 }, { -18081, 10, -4 }, { -8646, 10, -4 }, { -41709, 10, -4 }, { -43707, 10, -4 }, { -16562, 10, -4 }, { -22973, 10, -4 } }, z { { -16121, 10, -4 }, { 15789, 10, -4 }, { 3158, 10, -4 }, { -1437, 10, -4 }, { 5714, 10, -4 }, { 7826, 10, -4 }, { -3308, 10, -4 }, { 784, 10, -4 }, { 3635, 10, -4 }, { 968, 10, -3 }, { -5782, 10, -4 }, { 3098, 10, -4 }, { 1009, 10, -4 }, { -8702, 10, -4 }, { -8282, 10, -4 }, { -4395, 10, -4 }, { -4649, 10, -4 }, { 28, 10, -4 }, { -8966, 10, -4 }, { -1452, 10, -4 }, { 12372, 10, -4 }, { -10284, 10, -4 }, { -4954, 10, -4 }, { 9652, 10, -4 }, { 14351, 10, -4 }, { 11168, 10, -4 }, { 16778, 10, -4 }, { -1216, 10, -3 }, { -69, 10, -2 }, { -2751, 10, -4 }, { -8103, 10, -4 }, { 12523, 10, -4 }, { 7064, 10, -4 }, { 13827, 10, -4 }, { 18326, 10, -4 }, { -14791, 10, -4 }, { -9003, 10, -4 }, { 10676, 10, -4 }, { -38, 10, -3 }, { 10136, 10, -4 }, { 4043, 10, -4 }, { -12737, 10, -4 }, { -16829, 10, -4 }, { -17317, 10, -4 }, { -11468, 10, -4 }, { 3262, 10, -4 }, { 3238, 10, -4 }, { -8177, 10, -4 }, { -16703, 10, -4 }, { 7444, 10, -4 }, { 1596, 10, -4 }, { -8277, 10, -4 }, { 20994, 10, -4 }, { 10363, 10, -4 }, { -5162, 10, -4 }, { 5662, 10, -4 }, { -18339, 10, -4 }, { 23562, 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 "0000045000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 38495, 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 { 35527, 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 { "10369192 42 13118005478460686848", "10670039 82 18334008397924779515", "10674148 151 17703505507319912801", "12645989 146 18128814338367886199", "14251740 79 18334573568766566193", "14251757 5 18261110833032867731", "14461889 52 18272357712458218816", "14866123 147 18340772641800503347", "14931854 50 18189315988278399151", "15183329 4 17603578639202181034", "20771845 38 16988275383467701839", "21344244 78 11353980351077012409", "21360442 43 18335423443693821818", "23428019 142 17967813876919433130", "23466295 7 18189062065606329353", "23559900 14 18269545190983157641", "25122255 55 18130796637715580364", "395649 100 18334579041034909870", "445580 160 18343022186033645718", "5047190 19 18335713762472548466", "5282940 2 17970614213445908427", "57828716 94 16300058014728769170", "58902169 19 17604158056265853316", "9862886 166 18413108351301689036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41545, 10, -2 }, { 2231, 10, -2 }, { 413, 10, -2 }, { 112, 10, -2 }, { 6597, 10, -2 }, { 159, 10, -2 }, { -5, 10, -2 }, { 1124, 10, -2 }, { 629, 10, -2 }, { -909, 10, -2 }, { -77, 10, -2 }, { -98, 10, -2 }, { 38, 10, -2 }, { 11, 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 { 761903, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2628, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 104, 29, 73, 1, 44, 49, 22, 5, 99, 95, 84, 58, 6, 76, 13, 54, 81, 101, 89, 51, 46, 93, 57, 12, 56, 79, 34, 45, 74, 37, 100, 53, 26, 10, 61, 90, 8, 106, 59, 47, 83, 87, 14, 60, 98, 107, 19, 38, 20, 91, 41, 17, 48, 78, 11, 70, 103, 40, 72, 43, 50, 69, 65, 63, 92, 82, 68, 7, 97, 28, 24, 71, 42, 108, 55, 52, 64, 39, 15, 30, 86, 21, 23, 62, 80, 75, 67, 31, 27, 33, 18, 102, 88, 25, 36, 35, 94, 85, 105, 16, 77, 9, 96, 66, 32, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.68", "14 0.14", "16 -0.29", "17 0.42", "18 0.27", "19 -0.29", "2 -0.68", "21 0.28", "3 -0.99", "46 0.15", "49 0.15", "55 0.36", "56 0.36", "57 0.4", "58 0.4" } }, { 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 { 15, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 20 hydrophobe", "1 3 cation", "1 3 donor" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }