PC-Compounds ::= { { id { id cid 17393542 }, 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 }, element { cl, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 18, 10, 14, 11, 12, 13, 10, 13, 26, 8, 10, 9, 23, 9, 14, 15, 13, 24, 25, 16, 17, 27, 20, 28, 18, 29, 19, 30, 21, 21, 31, 22, 32, 33, 23, 34, 35 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 72135, 10, -4 }, { -22864, 10, -4 }, { 30533, 10, -4 }, { 4473, 10, -4 }, { -1084, 10, -4 }, { -22579, 10, -4 }, { -58728, 10, -4 }, { -35693, 10, -4 }, { -46364, 10, -4 }, { -14941, 10, -4 }, { 21756, 10, -4 }, { 43281, 10, -4 }, { 7386, 10, -4 }, { -3782, 10, -3 }, { -43697, 10, -4 }, { 50349, 10, -4 }, { 49277, 10, -4 }, { 63414, 10, -4 }, { 6234, 10, -3 }, { -54411, 10, -4 }, { 69409, 10, -4 }, { -6728, 10, -3 }, { -68891, 10, -4 }, { 24161, 10, -4 }, { 22403, 10, -4 }, { 2859, 10, -4 }, { -47015, 10, -4 }, { -33682, 10, -4 }, { 45597, 10, -4 }, { 44227, 10, -4 }, { 67035, 10, -4 }, { -52739, 10, -4 }, { 79586, 10, -4 }, { -7578, 10, -3 }, { -78725, 10, -4 } }, y { { -26112, 10, -4 }, { 2893, 10, -3 }, { -1717, 10, -4 }, { -7514, 10, -4 }, { 14889, 10, -4 }, { 3488, 10, -4 }, { 2506, 10, -4 }, { 7177, 10, -4 }, { -2402, 10, -4 }, { 14144, 10, -4 }, { 9074, 10, -4 }, { -921, 10, -4 }, { 427, 10, -3 }, { 20544, 10, -4 }, { -15731, 10, -4 }, { -12568, 10, -4 }, { 11541, 10, -4 }, { -11752, 10, -4 }, { 12357, 10, -4 }, { -24592, 10, -4 }, { 711, 10, -4 }, { -19919, 10, -4 }, { -6403, 10, -4 }, { 13514, 10, -4 }, { 16661, 10, -4 }, { 2419, 10, -3 }, { 25839, 10, -4 }, { -19448, 10, -4 }, { -22242, 10, -4 }, { 20831, 10, -4 }, { 22057, 10, -4 }, { -35119, 10, -4 }, { 1501, 10, -4 }, { -26644, 10, -4 }, { -2256, 10, -4 } }, z { { 7622, 10, -4 }, { 3708, 10, -4 }, { -8611, 10, -4 }, { -6229, 10, -4 }, { -1518, 10, -4 }, { -859, 10, -4 }, { 3465, 10, -4 }, { 1429, 10, -4 }, { 1056, 10, -4 }, { 9, 10, -3 }, { -5437, 10, -4 }, { -3909, 10, -4 }, { -4485, 10, -4 }, { 4074, 10, -4 }, { -1632, 10, -4 }, { -912, 10, -4 }, { -2087, 10, -4 }, { 3908, 10, -4 }, { 2733, 10, -4 }, { -1864, 10, -4 }, { 5731, 10, -4 }, { 567, 10, -4 }, { 3158, 10, -4 }, { 4316, 10, -4 }, { -1332, 10, -3 }, { -357, 10, -4 }, { 6161, 10, -4 }, { -3536, 10, -4 }, { -2359, 10, -4 }, { -4562, 10, -4 }, { 4092, 10, -4 }, { -3933, 10, -4 }, { 9467, 10, -4 }, { 438, 10, -4 }, { 5118, 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 "0109678600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 561233, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3553, 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 { "10 15 17775282790037061828", "10595046 47 18408608063363343380", "106641 1 18342735248259610544", "10939801 23 18270681004069242254", "11315181 36 18412267251056091377", "11524674 6 16630527358311112447", "11646440 116 16128653042672096304", "11724838 91 18336265726226570548", "11991303 11 14201409316908674745", "12166972 35 17968098646268155844", "12236239 1 18259987071634772276", "12596602 18 18411134710992581464", "13073987 5 18341610396103378328", "13533116 47 18261113002387146540", "13668630 136 17022905661572507371", "13862211 1 18407762538219496039", "13914758 101 16877937209771984589", "13964095 4 8142088667311786304", "14211702 104 18336273374877899018", "14251732 16 18341894121453054440", "14251757 52 11024109837108117718", "14251764 18 18412545440034420614", "14394314 77 18409733933374051561", "14428016 167 18043243549499959530", "14461889 52 18340200895416365658", "15183329 4 11097849683904517740", "15188451 53 18334855013477941500", "15716309 27 18342457049430271559", "1768 4 16486960852750269840", "17780758 139 17918280857583504129", "17857418 61 18407762542530281011", "18222031 100 16298109766202588316", "20028762 73 18408885105971059258", "20526848 3 10519984872305972010", "20621476 66 9583520923160732143", "21130935 74 18340765932734838314", "21197605 99 18412263943952950558", "21585481 151 18124029024100548762", "21623969 137 17561087994723530702", "2215653 11 13695586650788483520", "22224240 67 16056880243288263421", "23035841 295 18409731772646506379", "23081809 10 17968389974158039756", "23522609 53 18122378810790302033", "23559900 14 18339355383717758169", "23569943 247 17461713996862575026", "3004659 81 18040994085672741577", "3383291 50 18114186397233741203", "34797466 226 17418383523601827324", "3663271 9 18343022173185881664", "439807 62 18412262835022427401", "5104073 3 17773887393358543162", "5283156 175 18260831497123819921", "559249 180 18408041797942608781", "5718773 13 18408321094432241355", "59682541 35 18059571442788844496", "7495541 125 17988922293050041728", "96874 4 18333444344091332394", "9996256 80 18411418397697808744", "999808 66 17822583810803985051" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45237, 10, -2 }, { 2302, 10, -2 }, { 27, 10, -1 }, { 75, 10, -2 }, { 1228, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { 1398, 10, -2 }, { -411, 10, -2 }, { -154, 10, -2 }, { -38, 10, -2 }, { 39, 10, -2 }, { 3, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9574, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2553, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 139, 56, 97, 172, 199, 125, 186, 110, 207, 85, 142, 7, 193, 198, 70, 178, 91, 102, 202, 57, 39, 197, 189, 132, 89, 118, 156, 162, 184, 147, 35, 10, 205, 190, 34, 92, 90, 196, 49, 88, 100, 201, 65, 173, 180, 28, 113, 99, 177, 195, 134, 96, 138, 168, 31, 82, 141, 44, 24, 183, 154, 185, 71, 191, 163, 137, 66, 161, 119, 150, 52, 174, 20, 80, 152, 127, 171, 21, 145, 129, 72, 140, 74, 106, 109, 131, 126, 79, 167, 32, 46, 15, 157, 124, 135, 45, 158, 25, 22, 166, 83, 60, 40, 146, 194, 143, 116, 93, 58, 128, 73, 175, 67, 151, 75, 78, 192, 204, 23, 148, 112, 50, 62, 13, 95, 117, 19, 86, 155, 115, 203, 4, 104, 37, 120, 8, 55, 200, 160, 12, 136, 26, 30, 33, 53, 121, 76, 209, 27, 18, 182, 133, 61, 144, 187, 14, 149, 165, 176, 108, 11, 208, 94, 164, 77, 3, 38, 36, 114, 9, 105, 98, 41, 6, 153, 16, 107, 81, 179, 169, 68, 2, 17, 69, 5, 64, 170, 123, 84, 42, 159, 59, 188, 47, 181, 130, 122, 101, 54, 29, 63, 111, 43, 48, 206, 87, 103, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.18", "10 0.44", "11 0.34", "12 0.08", "13 0.57", "14 -0.11", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.49", "6 -0.57", "7 -0.62", "8 0.17", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 acceptor", "5 2 6 8 10 14 rings", "6 12 16 17 18 19 21 rings", "6 7 9 15 20 22 23 rings" } } }, count { heavy-atom 23, 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 3 } } }