PC-Compound ::= { id { id cid 69688036 }, 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 }, element { o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 31, 33, 32, 34, 14, 15, 19, 13, 20, 45, 19, 53, 54, 19, 25, 24, 26, 24, 27, 27, 60, 61, 11, 12, 13, 16, 14, 35, 36, 15, 37, 38, 39, 40, 43, 44, 41, 42, 17, 18, 21, 46, 22, 47, 24, 48, 49, 23, 50, 23, 51, 52, 55, 56, 57, 28, 29, 28, 30, 31, 58, 32, 59, 32, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 51161, 10, -4 }, { 62492, 10, -4 }, { -5204, 10, -3 }, { -9745, 10, -4 }, { -68375, 10, -4 }, { -73731, 10, -4 }, { 18377, 10, -4 }, { 18222, 10, -4 }, { 34286, 10, -4 }, { -24961, 10, -4 }, { -35854, 10, -4 }, { -32756, 10, -4 }, { -16658, 10, -4 }, { -46065, 10, -4 }, { -42708, 10, -4 }, { -15017, 10, -4 }, { -12003, 10, -4 }, { -9043, 10, -4 }, { -65395, 10, -4 }, { 1512, 10, -4 }, { -3014, 10, -4 }, { -53, 10, -4 }, { 2961, 10, -4 }, { 13519, 10, -4 }, { -87937, 10, -4 }, { 29104, 10, -4 }, { 28958, 10, -4 }, { 34929, 10, -4 }, { 34802, 10, -4 }, { 46142, 10, -4 }, { 45954, 10, -4 }, { 51633, 10, -4 }, { 45969, 10, -4 }, { 75331, 10, -4 }, { -41364, 10, -4 }, { -31706, 10, -4 }, { -26173, 10, -4 }, { -38473, 10, -4 }, { -9582, 10, -4 }, { -23081, 10, -4 }, { -3761, 10, -3 }, { -4777, 10, -3 }, { -53631, 10, -4 }, { -41319, 10, -4 }, { -16274, 10, -4 }, { -16299, 10, -4 }, { -10833, 10, -4 }, { 447, 10, -3 }, { -128, 10, -3 }, { -632, 10, -4 }, { 466, 10, -3 }, { 9972, 10, -4 }, { -77969, 10, -4 }, { -61405, 10, -4 }, { -93707, 10, -4 }, { -9077, 10, -3 }, { -90771, 10, -4 }, { 30489, 10, -4 }, { 50828, 10, -4 }, { 37931, 10, -4 }, { 29676, 10, -4 }, { 51537, 10, -4 }, { 35402, 10, -4 }, { 47209, 10, -4 }, { 82941, 10, -4 }, { 76652, 10, -4 }, { 76602, 10, -4 } }, y { { 23414, 10, -4 }, { 10469, 10, -4 }, { 4396, 10, -4 }, { -18965, 10, -4 }, { 12437, 10, -4 }, { 362, 10, -4 }, { -10919, 10, -4 }, { -2956, 10, -3 }, { -31205, 10, -4 }, { -6383, 10, -4 }, { -5915, 10, -4 }, { -7538, 10, -4 }, { -1926, 10, -3 }, { 532, 10, -3 }, { 3912, 10, -4 }, { 5414, 10, -4 }, { 11826, 10, -4 }, { 9668, 10, -4 }, { 5509, 10, -4 }, { -2823, 10, -3 }, { 2249, 10, -3 }, { 20333, 10, -4 }, { 26744, 10, -4 }, { -2253, 10, -3 }, { 2025, 10, -4 }, { -5775, 10, -4 }, { -24132, 10, -4 }, { -12212, 10, -4 }, { 6182, 10, -4 }, { -6741, 10, -4 }, { 11687, 10, -4 }, { 5221, 10, -4 }, { 35445, 10, -4 }, { 651, 10, -3 }, { -15437, 10, -4 }, { -5079, 10, -4 }, { -84, 10, -2 }, { -1694, 10, -3 }, { -20152, 10, -4 }, { -28153, 10, -4 }, { 13555, 10, -4 }, { 1911, 10, -4 }, { 4639, 10, -4 }, { 15135, 10, -4 }, { -21561, 10, -4 }, { 8826, 10, -4 }, { 4865, 10, -4 }, { -29993, 10, -4 }, { -38011, 10, -4 }, { 27462, 10, -4 }, { 23605, 10, -4 }, { 35035, 10, -4 }, { 13885, 10, -4 }, { 17836, 10, -4 }, { -2711, 10, -4 }, { 12599, 10, -4 }, { -2833, 10, -4 }, { 11383, 10, -4 }, { -11614, 10, -4 }, { -25902, 10, -4 }, { -39946, 10, -4 }, { 43869, 10, -4 }, { 36604, 10, -4 }, { 35498, 10, -4 }, { 11574, 10, -4 }, { -4304, 10, -4 }, { 9443, 10, -4 } }, z { { 9515, 10, -4 }, { -12306, 10, -4 }, { -3567, 10, -4 }, { 15423, 10, -4 }, { -16981, 10, -4 }, { 3082, 10, -4 }, { 13277, 10, -4 }, { -1994, 10, -4 }, { -19101, 10, -4 }, { 627, 10, -4 }, { 11764, 10, -4 }, { -12815, 10, -4 }, { 2646, 10, -4 }, { 973, 10, -3 }, { -14792, 10, -4 }, { 79, 10, -3 }, { 12805, 10, -4 }, { -11074, 10, -4 }, { -5458, 10, -4 }, { 15509, 10, -4 }, { 12957, 10, -4 }, { -10924, 10, -4 }, { 1092, 10, -4 }, { 8435, 10, -4 }, { 286, 10, -4 }, { 701, 10, -3 }, { -8036, 10, -4 }, { -403, 10, -3 }, { 11313, 10, -4 }, { -10503, 10, -4 }, { 4929, 10, -4 }, { -5992, 10, -4 }, { 3886, 10, -4 }, { -7505, 10, -4 }, { 11701, 10, -4 }, { 21856, 10, -4 }, { -21513, 10, -4 }, { -12728, 10, -4 }, { -5708, 10, -4 }, { 2179, 10, -4 }, { -15795, 10, -4 }, { -24312, 10, -4 }, { 17632, 10, -4 }, { 10841, 10, -4 }, { 22813, 10, -4 }, { 22293, 10, -4 }, { -20618, 10, -4 }, { 25921, 10, -4 }, { 11403, 10, -4 }, { 22314, 10, -4 }, { -20146, 10, -4 }, { 1211, 10, -4 }, { -19933, 10, -4 }, { -21988, 10, -4 }, { 829, 10, -3 }, { 28, 10, -4 }, { -9108, 10, -4 }, { 19854, 10, -4 }, { -1901, 10, -3 }, { -26914, 10, -4 }, { -21354, 10, -4 }, { 8079, 10, -4 }, { 6476, 10, -4 }, { -699, 10, -3 }, { -13505, 10, -4 }, { -857, 10, -3 }, { 2964, 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 "04275AE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1418991, 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 { 66152, 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 { "10498660 4 18335142003171951234", "11112241 14 17700683227842023424", "11578080 2 12830648188125325990", "12107698 1 18129380402351522478", "12788726 201 18337668616188743168", "12838862 33 18334845143711978844", "13402501 40 18409171043386310424", "13533116 47 17918270935618225817", "1361 2 18201999936540247511", "13617811 41 18040155124010290789", "14114211 68 17967544445574358074", "14117953 113 18259708904452910092", "14170010 4 18407759227817880921", "14790565 3 18267019454239582977", "14840074 17 18273213084637138637", "14931854 50 18341902853158393268", "15840311 113 18269846316089056817", "18608769 82 18187368770492161835", "21033648 29 17895754123182387010", "23559900 14 18270115854676535712", "24771750 20 17973738157492617661", "34797466 226 18343582911458115367", "3633792 109 18413389826589980609", "394071 54 18410860962308783377", "4093350 32 18130509643806114567", "437795 51 18409169926557676419", "46194498 28 18057328292876478014", "465052 167 12391501027751640211", "58260988 393 15213288704035992629", "59755656 215 18410862040867301078", "70251023 43 18055355738571745775" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6531, 10, -1 }, { 1778, 10, -2 }, { 326, 10, -2 }, { 155, 10, -2 }, { 1856, 10, -2 }, { 43, 10, -2 }, { -1, 10, -1 }, { -674, 10, -2 }, { -521, 10, -2 }, { -432, 10, -2 }, { 34, 10, -2 }, { 8, 10, -2 }, { 28, 10, -2 }, { 141, 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 { 140122, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3593, 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, 77, 75, 31, 16, 17, 107, 83, 40, 28, 93, 102, 101, 24, 94, 76, 91, 98, 58, 30, 27, 110, 19, 25, 74, 51, 9, 56, 99, 33, 89, 92, 18, 15, 50, 12, 11, 96, 21, 90, 13, 68, 80, 2, 70, 7, 100, 67, 43, 108, 63, 85, 41, 52, 66, 79, 61, 46, 65, 47, 103, 44, 45, 34, 37, 86, 82, 60, 97, 104, 87, 53, 29, 88, 26, 14, 42, 22, 105, 95, 55, 81, 84, 6, 109, 62, 78, 23, 69, 64, 57, 72, 39, 49, 8, 32, 48, 35, 36, 38, 73, 54, 3, 10, 20, 71, 5, 59, 106, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "43", "1 -0.36", "10 0.14", "13 0.27", "14 0.37", "15 0.37", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.55", "2 -0.36", "20 0.41", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.48", "25 0.25", "26 0.31", "27 0.41", "29 -0.15", "3 -0.79", "30 -0.15", "31 0.08", "32 0.08", "33 0.28", "34 0.28", "4 -0.9", "45 0.36", "46 0.15", "47 0.15", "5 -0.85", "50 0.15", "51 0.15", "52 0.15", "53 0.4", "54 0.4", "58 0.15", "59 0.15", "6 -0.7", "60 0.4", "61 0.4", "7 -0.62", "8 -0.62", "9 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 9 donor", "3 7 8 24 cation", "3 8 9 27 cation", "4 3 5 6 19 cation", "6 16 17 18 21 22 23 rings", "6 26 28 29 30 31 32 rings", "6 3 10 11 12 14 15 rings", "6 7 8 24 26 27 28 rings" } } }, count { heavy-atom 34, 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 26 } }