PC-Compounds ::= { { id { id cid 53029025 }, 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 }, element { o, o, o, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 10, 14, 28, 32, 7, 9, 10, 11, 12, 14, 16, 39, 12, 15, 10, 11, 33, 34, 14, 35, 36, 13, 17, 22, 23, 19, 37, 18, 24, 21, 38, 20, 25, 21, 40, 29, 41, 42, 43, 26, 44, 27, 45, 30, 46, 31, 47, 28, 48, 28, 49, 50, 51, 52, 31, 53, 54, 55, 56, 57 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 6253, 10, -4 }, { -22535, 10, -4 }, { 79909, 10, -4 }, { -1327, 10, -4 }, { 25334, 10, -4 }, { -36849, 10, -4 }, { 182, 10, -4 }, { 18435, 10, -4 }, { -13228, 10, -4 }, { 7375, 10, -4 }, { 2838, 10, -3 }, { 12727, 10, -4 }, { 4198, 10, -3 }, { -24552, 10, -4 }, { -11462, 10, -4 }, { -49726, 10, -4 }, { 1309, 10, -3 }, { -61196, 10, -4 }, { -10844, 10, -4 }, { -60279, 10, -4 }, { 1457, 10, -4 }, { 43842, 10, -4 }, { 52865, 10, -4 }, { -5086, 10, -3 }, { -73801, 10, -4 }, { 56588, 10, -4 }, { 65611, 10, -4 }, { 67472, 10, -4 }, { -57029, 10, -4 }, { -63465, 10, -4 }, { -74934, 10, -4 }, { 90587, 10, -4 }, { 14256, 10, -4 }, { 23093, 10, -4 }, { -1104, 10, -3 }, { -15945, 10, -4 }, { -21425, 10, -4 }, { 22683, 10, -4 }, { -36576, 10, -4 }, { -19997, 10, -4 }, { -698, 10, -2 }, { -52933, 10, -4 }, { 2038, 10, -4 }, { 35565, 10, -4 }, { 51648, 10, -4 }, { -42513, 10, -4 }, { -8284, 10, -3 }, { 57972, 10, -4 }, { 7362, 10, -3 }, { -47403, 10, -4 }, { -56654, 10, -4 }, { -64714, 10, -4 }, { -64365, 10, -4 }, { -84748, 10, -4 }, { 921, 10, -2 }, { 8919, 10, -3 }, { 9974, 10, -3 } }, y { { -21443, 10, -4 }, { -9593, 10, -4 }, { -1785, 10, -3 }, { 136, 10, -4 }, { 14919, 10, -4 }, { -5337, 10, -4 }, { 14433, 10, -4 }, { -3676, 10, -4 }, { -5007, 10, -4 }, { -922, 10, -3 }, { 3752, 10, -4 }, { 20958, 10, -4 }, { -1946, 10, -4 }, { -697, 10, -3 }, { 22431, 10, -4 }, { -6358, 10, -4 }, { 34999, 10, -4 }, { -4427, 10, -4 }, { 3632, 10, -3 }, { -1225, 10, -4 }, { 42619, 10, -4 }, { -15769, 10, -4 }, { 6533, 10, -4 }, { -9328, 10, -4 }, { -5468, 10, -4 }, { -21114, 10, -4 }, { 1189, 10, -4 }, { -12633, 10, -4 }, { -13518, 10, -4 }, { -10366, 10, -4 }, { -8435, 10, -4 }, { -8608, 10, -4 }, { 303, 10, -3 }, { -11815, 10, -4 }, { -14818, 10, -4 }, { 1623, 10, -4 }, { 18174, 10, -4 }, { 40139, 10, -4 }, { -3146, 10, -4 }, { 42156, 10, -4 }, { 2955, 10, -4 }, { 6721, 10, -4 }, { 53419, 10, -4 }, { -22672, 10, -4 }, { 17333, 10, -4 }, { -10966, 10, -4 }, { -4018, 10, -4 }, { -31891, 10, -4 }, { 8344, 10, -4 }, { -17994, 10, -4 }, { -10793, 10, -4 }, { -21231, 10, -4 }, { -12678, 10, -4 }, { -925, 10, -3 }, { -2208, 10, -4 }, { -281, 10, -3 }, { -14477, 10, -4 } }, z { { -2582, 10, -4 }, { -13037, 10, -4 }, { 3669, 10, -4 }, { 189, 10, -3 }, { 1854, 10, -4 }, { 5098, 10, -4 }, { 828, 10, -4 }, { -12415, 10, -4 }, { 869, 10, -3 }, { -3829, 10, -4 }, { -3928, 10, -4 }, { 166, 10, -4 }, { -1934, 10, -4 }, { -1225, 10, -4 }, { 533, 10, -4 }, { -682, 10, -4 }, { -1035, 10, -4 }, { 7015, 10, -4 }, { -709, 10, -4 }, { 21582, 10, -4 }, { -1561, 10, -4 }, { -2101, 10, -4 }, { 113, 10, -4 }, { -14264, 10, -4 }, { 1133, 10, -4 }, { -217, 10, -4 }, { 1997, 10, -4 }, { 1832, 10, -4 }, { 30008, 10, -4 }, { -20149, 10, -4 }, { -1245, 10, -3 }, { 571, 10, -3 }, { -20016, 10, -4 }, { -18043, 10, -4 }, { 13071, 10, -4 }, { 16983, 10, -4 }, { 989, 10, -4 }, { -1406, 10, -4 }, { 15005, 10, -4 }, { -103, 10, -3 }, { 25106, 10, -4 }, { 23355, 10, -4 }, { -2487, 10, -4 }, { -3408, 10, -4 }, { 209, 10, -4 }, { -20921, 10, -4 }, { 699, 10, -3 }, { -299, 10, -4 }, { 3519, 10, -4 }, { 2737, 10, -3 }, { 40605, 10, -4 }, { 28791, 10, -4 }, { -30724, 10, -4 }, { -17031, 10, -4 }, { -3049, 10, -4 }, { 14897, 10, -4 }, { 6998, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032928A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1277719, 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 { 5076, 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 { "10050765 1 18051410661392805726", "10076449 9 18409446982203067196", "102385 1 17690844462762886182", "10411042 1 18411134736367142212", "10670039 82 16515674517041283511", "10674148 151 13839982223230320550", "11297750 10 18338503193255276440", "11545043 162 17240767341503104913", "12166972 35 18131348652756249057", "12202916 173 18411135831478567534", "12236239 1 17632297899962240375", "12342043 65 17315939916470368577", "12422481 6 17774730761953534821", "12440605 4 17975136440135445457", "12645989 146 18339637941078358199", "12760667 363 18410293592517061569", "13590594 115 18411704288139134161", "13782708 43 17532102764082684019", "13811026 1 18335134285184090432", "14068700 675 17918274268449999201", "14150022 121 17203049586754356032", "15021287 119 18343587361033353237", "15183329 4 18342739637030586191", "15198563 99 18187641341268965468", "15264996 74 17917140582717397617", "15419008 47 17822284691727082693", "15439362 3 18122337153991922165", "15927050 60 17761776165446696968", "16087824 20 18267019450298745229", "16126227 98 9006765510737389190", "20028762 73 18060700597701201294", "20721686 56 18335982064737089697", "21033648 29 17532079657659524597", "21267235 1 18411140208940954174", "21792934 111 18412535518808108272", "21792961 116 17968089794514183238", "22311459 1 18412262835719097222", "23559900 14 18338229500847742819", "23569943 247 18341608162204199531", "24771293 8 18060142067769981496", "249057 25 17775011241125658065", "249057 3 18342452686487707079", "3178227 256 18335997440561643675", "335352 9 18411698819970039702", "3383291 50 18260551125717107946", "3633792 109 17312822663413675660", "4112364 45 12750942390835524690", "4258327 124 11239418472166027898", "504579 68 13334732488414892243", "5219985 9 18342455941666676512", "5265222 85 16226625098588937482", "58083652 198 18409448107052261449", "5969126 39 18340762659046754941", "6009941 240 17822571604074120397", "6086070 43 18261664995916107947", "6691757 9 16630812136508401167" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62599, 10, -2 }, { 2248, 10, -2 }, { 324, 10, -2 }, { 147, 10, -2 }, { 949, 10, -2 }, { 497, 10, -2 }, { 67, 10, -2 }, { -1732, 10, -2 }, { 266, 10, -2 }, { 192, 10, -2 }, { -9, 10, -2 }, { -414, 10, -2 }, { -77, 10, -2 }, { -29, 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 { 1359526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3376, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 55, 50, 23, 49, 3, 7, 31, 75, 72, 43, 48, 41, 44, 54, 68, 73, 71, 53, 28, 62, 69, 18, 20, 15, 58, 70, 38, 47, 66, 52, 36, 24, 14, 63, 34, 30, 51, 60, 64, 6, 74, 25, 33, 46, 5, 45, 40, 35, 12, 59, 32, 2, 65, 9, 21, 13, 10, 11, 4, 19, 8, 57, 27, 56, 42, 22, 39, 17, 67, 16, 26, 61, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.57", "11 0.3", "12 0.18", "13 0.09", "14 0.57", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.28", "37 0.15", "38 0.15", "39 0.37", "4 -0.48", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "53 0.15", "54 0.15", "6 -0.55", "7 0.12", "8 0.12", "9 0.36" } }, { 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 { 74, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "6 13 22 23 26 27 28 rings", "6 16 18 24 25 30 31 rings", "6 7 12 15 17 19 21 rings", "7 4 5 7 8 10 11 12 rings" } } }, count { heavy-atom 32, 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 9 } } }