PC-Compounds ::= { { id { id cid 70306189 }, 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 }, element { o, o, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 16, 23, 25, 7, 12, 41, 9, 16, 44, 6, 24, 28, 26, 8, 9, 33, 10, 34, 35, 13, 36, 11, 37, 38, 12, 39, 40, 42, 43, 14, 15, 17, 45, 18, 46, 20, 19, 21, 19, 47, 48, 22, 23, 24, 26, 25, 27, 49, 50, 29, 51, 30, 52, 32, 53, 54, 31, 55, 31, 56, 57, 58, 59, 60 }, order { double, 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, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 13, bottom 7, below 36, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 24989, 10, -4 }, { 37882, 10, -4 }, { 4545, 10, -4 }, { 10122, 10, -4 }, { -44407, 10, -4 }, { -54554, 10, -4 }, { -6013, 10, -4 }, { -15471, 10, -4 }, { 424, 10, -4 }, { -2137, 10, -3 }, { -10302, 10, -4 }, { -1013, 10, -4 }, { -9787, 10, -4 }, { -18377, 10, -4 }, { -10608, 10, -4 }, { 21743, 10, -4 }, { -27787, 10, -4 }, { -2002, 10, -3 }, { -28608, 10, -4 }, { 30557, 10, -4 }, { -36632, 10, -4 }, { 42966, 10, -4 }, { 27937, 10, -4 }, { -33439, 10, -4 }, { 4705, 10, -3 }, { -49745, 10, -4 }, { 51187, 10, -4 }, { -45831, 10, -4 }, { 58869, 10, -4 }, { 6314, 10, -3 }, { 66889, 10, -4 }, { -54336, 10, -4 }, { -11726, 10, -4 }, { -23773, 10, -4 }, { -10111, 10, -4 }, { 5997, 10, -4 }, { -28205, 10, -4 }, { -27261, 10, -4 }, { -14714, 10, -4 }, { -4519, 10, -4 }, { 10124, 10, -4 }, { 722, 10, -3 }, { -6348, 10, -4 }, { 7809, 10, -4 }, { -17654, 10, -4 }, { -3989, 10, -4 }, { -2065, 10, -3 }, { -35813, 10, -4 }, { 19928, 10, -4 }, { -24539, 10, -4 }, { -56072, 10, -4 }, { 4848, 10, -3 }, { -50317, 10, -4 }, { -35826, 10, -4 }, { 61709, 10, -4 }, { 69588, 10, -4 }, { 76219, 10, -4 }, { -49943, 10, -4 }, { -55128, 10, -4 }, { -64456, 10, -4 } }, y { { 8979, 10, -4 }, { -16099, 10, -4 }, { 34541, 10, -4 }, { 976, 10, -3 }, { -28885, 10, -4 }, { -27523, 10, -4 }, { 27553, 10, -4 }, { 37585, 10, -4 }, { 18422, 10, -4 }, { 47323, 10, -4 }, { 53842, 10, -4 }, { 43355, 10, -4 }, { 10507, 10, -4 }, { 1695, 10, -4 }, { 12033, 10, -4 }, { 5729, 10, -4 }, { -5593, 10, -4 }, { 4747, 10, -4 }, { -4067, 10, -4 }, { -3393, 10, -4 }, { -14667, 10, -4 }, { -9139, 10, -4 }, { -7925, 10, -4 }, { -21396, 10, -4 }, { -16858, 10, -4 }, { -18826, 10, -4 }, { -8672, 10, -4 }, { -37696, 10, -4 }, { -24239, 10, -4 }, { -15992, 10, -4 }, { -23629, 10, -4 }, { -31473, 10, -4 }, { 21543, 10, -4 }, { 32471, 10, -4 }, { 4327, 10, -3 }, { 24743, 10, -4 }, { 4194, 10, -3 }, { 55004, 10, -4 }, { 59941, 10, -4 }, { 60629, 10, -4 }, { 40092, 10, -4 }, { 48352, 10, -4 }, { 37417, 10, -4 }, { 6174, 10, -4 }, { 638, 10, -4 }, { 18855, 10, -4 }, { 5928, 10, -4 }, { -9668, 10, -4 }, { -6444, 10, -4 }, { -21618, 10, -4 }, { -15912, 10, -4 }, { -2809, 10, -4 }, { -47031, 10, -4 }, { -40022, 10, -4 }, { -30138, 10, -4 }, { -15715, 10, -4 }, { -29205, 10, -4 }, { -22084, 10, -4 }, { -38303, 10, -4 }, { -29294, 10, -4 } }, z { { -16279, 10, -4 }, { 19909, 10, -4 }, { 13055, 10, -4 }, { 15, 10, -2 }, { 8011, 10, -4 }, { -696, 10, -4 }, { 5618, 10, -4 }, { -1128, 10, -4 }, { -4799, 10, -4 }, { 9037, 10, -4 }, { 17256, 10, -4 }, { 23325, 10, -4 }, { -12683, 10, -4 }, { -6118, 10, -4 }, { -26525, 10, -4 }, { -4888, 10, -4 }, { -13391, 10, -4 }, { -33799, 10, -4 }, { -27233, 10, -4 }, { 2845, 10, -4 }, { -6634, 10, -4 }, { -974, 10, -4 }, { 15567, 10, -4 }, { 4906, 10, -4 }, { 9855, 10, -4 }, { -962, 10, -3 }, { -12368, 10, -4 }, { 19353, 10, -4 }, { 10177, 10, -4 }, { -12341, 10, -4 }, { -1258, 10, -4 }, { 30322, 10, -4 }, { 1282, 10, -3 }, { -6126, 10, -4 }, { -8845, 10, -4 }, { -11865, 10, -4 }, { 15718, 10, -4 }, { 3908, 10, -4 }, { 25218, 10, -4 }, { 10859, 10, -4 }, { 6562, 10, -4 }, { 28546, 10, -4 }, { 30845, 10, -4 }, { 10702, 10, -4 }, { 4679, 10, -4 }, { -31791, 10, -4 }, { -44577, 10, -4 }, { -33142, 10, -4 }, { 22667, 10, -4 }, { 11059, 10, -4 }, { -17887, 10, -4 }, { -21094, 10, -4 }, { 15782, 10, -4 }, { 23158, 10, -4 }, { 1881, 10, -3 }, { -21088, 10, -4 }, { -1524, 10, -4 }, { 33857, 10, -4 }, { 38836, 10, -4 }, { 26751, 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 "0430C98D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 504359, 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 { 55929, 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 { "10074138 170 18056768637115382745", "10928967 22 18261663882771199762", "11387372 6 18050858710196781230", "11456790 92 18337972147182690787", "11621639 183 17052973860914861664", "117089 54 16880214457599955699", "11991303 11 17980762636323511933", "12342043 65 17752773700016556539", "12549972 3 18119221074199319013", "12633046 712 18264203776796184933", "12788726 201 17982992484938641749", "13135754 10 18200040529557358868", "13383661 66 18187662309573831514", "14020679 6 17117765743643931991", "14844126 61 17772443747518321596", "15324884 4 17608903694300809535", "15361156 5 18059841832534501108", "15878777 1 15071108695206985013", "20775530 9 17968653946974545163", "21049683 118 16763064430737239889", "21120745 212 18340497689993677916", "21716022 299 17898030133094146716", "21796203 349 18198074761865690998", "22440779 20 18201442445479743120", "23559900 14 17824532196800123495", "244849 19 17975945943040064101", "24893989 43 14879861888728359136", "24941158 1 17834401498632271081", "3418910 222 18412259542123129824", "3737641 26 17970069052867276943", "42626532 9 18129654181031637042", "437815 12 18410002265497693799", "4408954 64 18048914959065876603", "44802255 64 17538565409636173972", "484985 159 18262514776253453239", "497634 4 18188209793544198516", "504843 32 17903925457019088677", "513202 73 17917431973733812990", "57816373 69 18198630024097373407", "5912855 24 18267026055625221058", "86090 222 17461431718457993435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62688, 10, -2 }, { 1356, 10, -2 }, { 64, 10, -1 }, { 284, 10, -2 }, { 1644, 10, -2 }, { 839, 10, -2 }, { -64, 10, -2 }, { -2168, 10, -2 }, { 234, 10, -2 }, { -826, 10, -2 }, { 628, 10, -2 }, { -294, 10, -2 }, { -17, 10, -2 }, { 153, 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 { 1372089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 342, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 23, 15, 48, 79, 52, 27, 45, 63, 70, 6, 86, 49, 41, 31, 57, 80, 64, 42, 55, 58, 5, 75, 81, 54, 77, 65, 51, 53, 84, 17, 60, 62, 39, 73, 74, 30, 78, 12, 21, 34, 83, 24, 66, 36, 35, 20, 82, 56, 47, 40, 22, 76, 18, 85, 43, 61, 10, 50, 59, 72, 16, 29, 32, 2, 38, 28, 69, 3, 68, 25, 9, 8, 71, 14, 67, 7, 33, 11, 26, 19, 37, 46, 13, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "12 0.27", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.72", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.09", "21 -0.05", "23 -0.01", "24 -0.3", "25 0.14", "26 0.14", "27 -0.15", "28 0.26", "29 -0.15", "3 -0.9", "30 -0.15", "31 -0.15", "4 -0.73", "41 0.36", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.31", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.71", "7 0.27", "9 0.44" } }, { 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 { 82, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 6 acceptor", "5 2 20 22 23 25 rings", "5 5 6 21 24 26 rings", "6 13 14 15 17 18 19 rings", "6 22 25 27 29 30 31 rings", "6 3 7 8 10 11 12 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }