PC-Compounds ::= { { id { id cid 67158120 }, 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 }, element { cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 15, 32, 15, 8, 9, 12, 10, 11, 15, 12, 13, 28, 12, 14, 10, 20, 21, 11, 22, 23, 24, 25, 26, 27, 14, 16, 17, 18, 29, 19, 30, 19, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 63706, 10, -4 }, { -58693, 10, -4 }, { -58156, 10, -4 }, { -9587, 10, -4 }, { -38355, 10, -4 }, { 11751, 10, -4 }, { 11826, 10, -4 }, { -18154, 10, -4 }, { -1599, 10, -3 }, { -31729, 10, -4 }, { -29835, 10, -4 }, { 4293, 10, -4 }, { 24977, 10, -4 }, { 2476, 10, -3 }, { -52113, 10, -4 }, { 36752, 10, -4 }, { 36919, 10, -4 }, { 48762, 10, -4 }, { 48866, 10, -4 }, { -13457, 10, -4 }, { -19492, 10, -4 }, { -10344, 10, -4 }, { -1676, 10, -3 }, { -38203, 10, -4 }, { -30514, 10, -4 }, { -34644, 10, -4 }, { -29042, 10, -4 }, { 8438, 10, -4 }, { 36513, 10, -4 }, { 37103, 10, -4 }, { 58288, 10, -4 }, { -68347, 10, -4 } }, y { { 1365, 10, -3 }, { -7847, 10, -4 }, { 13043, 10, -4 }, { -1666, 10, -4 }, { 923, 10, -4 }, { 8506, 10, -4 }, { -13546, 10, -4 }, { -13397, 10, -4 }, { 11434, 10, -4 }, { -11389, 10, -4 }, { 1148, 10, -3 }, { -2847, 10, -4 }, { 4891, 10, -4 }, { -8919, 10, -4 }, { 2874, 10, -4 }, { 1229, 10, -3 }, { -15928, 10, -4 }, { 5153, 10, -4 }, { -8705, 10, -4 }, { -2239, 10, -3 }, { -15029, 10, -4 }, { 19417, 10, -4 }, { 1383, 10, -3 }, { -19986, 10, -4 }, { -10671, 10, -4 }, { 21223, 10, -4 }, { 9727, 10, -4 }, { 17944, 10, -4 }, { 23052, 10, -4 }, { -26695, 10, -4 }, { -14119, 10, -4 }, { -623, 10, -3 } }, z { { 2381, 10, -4 }, { 5983, 10, -4 }, { -255, 10, -3 }, { -771, 10, -4 }, { -304, 10, -4 }, { 869, 10, -4 }, { -1903, 10, -4 }, { -2733, 10, -4 }, { 774, 10, -4 }, { 3988, 10, -4 }, { -5668, 10, -4 }, { -681, 10, -4 }, { 635, 10, -4 }, { -1107, 10, -4 }, { 732, 10, -4 }, { 1762, 10, -4 }, { -1788, 10, -4 }, { 1062, 10, -4 }, { -682, 10, -4 }, { 1425, 10, -4 }, { -13496, 10, -4 }, { -4158, 10, -4 }, { 11447, 10, -4 }, { 1965, 10, -4 }, { 14866, 10, -4 }, { -4285, 10, -4 }, { -16468, 10, -4 }, { 2262, 10, -4 }, { 3113, 10, -4 }, { -314, 10, -3 }, { -1208, 10, -4 }, { 6636, 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 "0400C06800000001" }, { 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 { 372133, 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 { 35628, 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 { "10 15 18261106426818700992", "10366900 7 15841554076105915570", "10968037 39 18411701002129644437", "11089746 13 17346594196882710880", "11287383 113 18334296474165763393", "12107183 9 17619632384381124506", "12236239 1 17561083596381509519", "12403259 415 18187922829082389996", "12507560 40 18408884005873141652", "12730499 353 18341619217860767594", "12916748 109 18409451375675022840", "13073987 5 18411139091220776825", "13167372 99 18129384813024583201", "13533116 47 16916790635151718886", "1420 363 18260272945069301219", "14251732 16 18409730698577641299", "14251764 18 18333445457183505674", "14341114 176 18410016524350895940", "15048467 5 18413107268605920520", "15196674 1 18410855460444822351", "17834072 33 18202561799982857391", "19489759 90 16660642947588969677", "200 152 18060698381945851611", "20281389 69 18333448733510738541", "20645477 56 18408880758840968413", "20645477 70 18272653390327456430", "21150785 3 16487248906852077077", "21267235 1 18341338795288103686", "220451 1 16271928211953287671", "23402539 116 18343294864985867029", "23402655 69 18272930535897563014", "23557571 272 17749671787854532436", "23559900 14 18341326777442082488", "239999 70 18341899554834876838", "26918003 58 18333452057883646923", "29717793 49 17346323665941411540", "300161 21 18201432597420152870", "3004659 81 18335423422767611438", "34797466 226 17703799145448573268", "34934 24 18412821404457567422", "3545911 37 18411982472932771980", "4073 2 18113904896038443538", "4214541 1 18409730634274561437", "42788 4 18410575080378667623", "4340502 62 17240198838004262298", "4463277 17 18411700984607039684", "5104073 3 18336266734546593769", "5374978 207 18411413999561627082", "542803 24 16558751208725894931", "59755656 215 18411423882487473838", "59755656 520 17240480325206868682", "77779 3 18410575080621423190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36122, 10, -2 }, { 1456, 10, -2 }, { 159, 10, -2 }, { 65, 10, -2 }, { 417, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -345, 10, -2 }, { 109, 10, -2 }, { -6, 10, -1 }, { -5, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 6, 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 { 77213, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2019, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 2 } } } } }, 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 { "24", "1 -0.18", "10 0.3", "11 0.3", "12 0.27", "13 -0.15", "14 0.23", "15 0.78", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.65", "28 0.27", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.5", "4 -0.82", "5 -0.66", "6 0.03", "7 -0.57", "8 0.37", "9 0.37" } }, { 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 { 32, 10, -1 } }, { 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 6 donor", "3 2 3 15 anion", "4 4 6 7 12 cation", "5 6 7 12 13 14 rings", "6 13 14 16 17 18 19 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 19, 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 2 } } }