PC-Compounds ::= { { id { id cid 22727996 }, 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 }, element { s, s, f, f, f, f, o, o, o, n, 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 }, charge { { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28, 30, 30, 30 }, aid2 { 11, 14, 12, 16, 18, 29, 29, 29, 22, 30, 31, 31, 13, 14, 12, 13, 32, 33, 23, 15, 18, 19, 20, 26, 20, 22, 28, 24, 25, 34, 35, 24, 25, 29, 27, 36, 37, 38, 39, 40, 27, 41, 42, 43, 44, 45, 31, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 16478, 10, -4 }, { -1738, 10, -3 }, { 45592, 10, -4 }, { 86609, 10, -4 }, { 84751, 10, -4 }, { 92056, 10, -4 }, { -72697, 10, -4 }, { -99372, 10, -4 }, { -100857, 10, -4 }, { 2603, 10, -3 }, { 5437, 10, -4 }, { -9037, 10, -4 }, { 12321, 10, -4 }, { 29354, 10, -4 }, { 4282, 10, -3 }, { -34053, 10, -4 }, { -56236, 10, -4 }, { 50536, 10, -4 }, { 48112, 10, -4 }, { -43223, 10, -4 }, { 68839, 10, -4 }, { -60029, 10, -4 }, { 637, 10, -3 }, { 63546, 10, -4 }, { 61122, 10, -4 }, { -37797, 10, -4 }, { -50808, 10, -4 }, { -65976, 10, -4 }, { 82755, 10, -4 }, { -80315, 10, -4 }, { -94946, 10, -4 }, { -10833, 10, -4 }, { -13763, 10, -4 }, { 42232, 10, -4 }, { -40275, 10, -4 }, { -893, 10, -4 }, { 1285, 10, -4 }, { 1404, 10, -3 }, { 69481, 10, -4 }, { 6507, 10, -3 }, { -30737, 10, -4 }, { -53593, 10, -4 }, { -61482, 10, -4 }, { -69587, 10, -4 }, { -74505, 10, -4 }, { -77347, 10, -4 }, { -78845, 10, -4 } }, y { { -2718, 10, -4 }, { 3885, 10, -4 }, { 7196, 10, -4 }, { -16668, 10, -4 }, { -2313, 10, -3 }, { -3145, 10, -4 }, { -6469, 10, -4 }, { -11704, 10, -4 }, { -975, 10, -3 }, { 20683, 10, -4 }, { 10332, 10, -4 }, { 8078, 10, -4 }, { 21926, 10, -4 }, { 8125, 10, -4 }, { 2963, 10, -4 }, { 826, 10, -4 }, { 8892, 10, -4 }, { 2683, 10, -4 }, { -1771, 10, -4 }, { 11288, 10, -4 }, { -7065, 10, -4 }, { -3956, 10, -4 }, { 35304, 10, -4 }, { -2331, 10, -4 }, { -6787, 10, -4 }, { -12013, 10, -4 }, { -14409, 10, -4 }, { 20199, 10, -4 }, { -12409, 10, -4 }, { -15984, 10, -4 }, { -12071, 10, -4 }, { 14, 10, -4 }, { 17067, 10, -4 }, { -1613, 10, -4 }, { 21313, 10, -4 }, { 35166, 10, -4 }, { 38633, 10, -4 }, { 4272, 10, -3 }, { -2505, 10, -4 }, { -10424, 10, -4 }, { -20273, 10, -4 }, { -24452, 10, -4 }, { 29635, 10, -4 }, { 2165, 10, -3 }, { 18159, 10, -4 }, { -16121, 10, -4 }, { -25964, 10, -4 } }, z { { -33, 10, -2 }, { 11903, 10, -4 }, { -22817, 10, -4 }, { 14022, 10, -4 }, { -6598, 10, -4 }, { -2112, 10, -4 }, { -6924, 10, -4 }, { -12638, 10, -4 }, { 10105, 10, -4 }, { 2126, 10, -4 }, { -1906, 10, -4 }, { -3781, 10, -4 }, { 989, 10, -4 }, { 65, 10, -4 }, { 422, 10, -4 }, { 6231, 10, -4 }, { 1299, 10, -4 }, { -11194, 10, -4 }, { 12427, 10, -4 }, { 5716, 10, -4 }, { 1201, 10, -4 }, { -2585, 10, -4 }, { 2941, 10, -4 }, { -10805, 10, -4 }, { 12818, 10, -4 }, { 2362, 10, -4 }, { -2054, 10, -4 }, { 792, 10, -4 }, { 1628, 10, -4 }, { 481, 10, -4 }, { -811, 10, -4 }, { -10987, 10, -4 }, { -7896, 10, -4 }, { 21574, 10, -4 }, { 874, 10, -3 }, { 11128, 10, -4 }, { -6162, 10, -4 }, { 5399, 10, -4 }, { -19906, 10, -4 }, { 22264, 10, -4 }, { 269, 10, -3 }, { -5127, 10, -4 }, { 4065, 10, -4 }, { -9443, 10, -4 }, { 735, 10, -3 }, { 11045, 10, -4 }, { -3789, 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 "015ACD3C00000001" }, { 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 { 693052, 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 { 40656, 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 16487249976989659930", "10165383 225 9151175350427678080", "10299344 5 18040436581299995208", "10369192 42 7997966869006982160", "10533779 47 15410625752797328246", "106641 1 13830131706899187463", "10670039 82 16877937218836770613", "11135609 127 16588596438893340708", "11386260 185 16660367016950867636", "11408170 108 17918000425598804406", "11456790 92 17346045558530564355", "11607047 74 18339083822037529604", "11638347 137 17132116831697632878", "12089408 11 18335706026518926172", "12498461 61 17988917882134810359", "12592606 108 18335419062658128091", "13553643 46 14333135170237206923", "14068700 675 18412829079459280289", "14344974 52 13551481392423730495", "15065858 18 17917705786198450273", "15183329 4 17022900146755384417", "15188451 53 17989489623695732824", "15198563 99 15502649348229567414", "15247644 1 18186239528352430747", "15461852 350 14490477513290977179", "15510794 2 17632297852458903551", "15690457 1 18272086101992582278", "15706992 2 12535343537249750034", "16728433 110 18260547865514981276", "1754911 235 12396299270730823379", "1818759 1 18409451392871021859", "19302320 297 11311769596779456554", "2026 5 18271244923963365663", "21267235 1 18410012148148752905", "21792965 169 17313682485094877244", "21895431 317 18342171142380634399", "232437 2 18411700980364962858", "23522609 53 18043842855423302061", "23559900 14 18267301122447799569", "23576562 1 14852179515484649687", "249057 3 18410572933644320271", "3004659 81 17822010909215893144", "335352 9 18261112984732367794", "3383291 50 17917713530874389415", "3711267 37 7925632258517277167", "439807 62 18113336423015217086", "45377200 153 15864643885852698481", "6081469 158 18040996250383673741", "6438161 24 18411135857068081152", "9663363 56 18408317801072981664", "9689198 14 11530485519296835304", "9953998 17 12607401105486212645", "9962374 69 17988637557971360509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59398, 10, -2 }, { 34, 10, 0 }, { 223, 10, -2 }, { 114, 10, -2 }, { 2028, 10, -2 }, { 145, 10, -2 }, { 13, 10, -2 }, { -2382, 10, -2 }, { 114, 10, -2 }, { 24, 10, -2 }, { -11, 10, -2 }, { -121, 10, -2 }, { -11, 10, -2 }, { -96, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1254072, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 16, 97, 8, 153, 96, 167, 164, 121, 188, 64, 86, 114, 181, 107, 104, 148, 140, 5, 144, 119, 20, 191, 135, 131, 4, 9, 138, 202, 183, 173, 201, 203, 175, 42, 129, 74, 15, 76, 88, 136, 63, 56, 19, 102, 66, 35, 190, 101, 109, 60, 174, 37, 111, 171, 40, 180, 57, 7, 145, 112, 113, 59, 87, 73, 178, 200, 2, 39, 28, 11, 62, 165, 133, 110, 17, 187, 95, 94, 143, 106, 27, 103, 44, 43, 155, 157, 198, 196, 185, 139, 170, 120, 3, 177, 82, 172, 79, 122, 132, 29, 193, 169, 50, 194, 69, 92, 150, 195, 71, 12, 151, 149, 123, 89, 6, 159, 36, 186, 38, 117, 84, 13, 91, 179, 25, 152, 182, 67, 47, 189, 147, 61, 22, 154, 54, 55, 30, 26, 146, 163, 116, 98, 168, 90, 184, 83, 70, 52, 126, 34, 14, 118, 18, 156, 58, 78, 49, 23, 204, 51, 115, 161, 80, 68, 21, 81, 142, 192, 128, 85, 45, 75, 24, 31, 65, 33, 105, 10, 141, 53, 166, 48, 197, 199, 124, 176, 108, 127, 32, 93, 99, 162, 72, 137, 125, 77, 134, 130, 158, 160, 41, 100 } } } } }, 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 { "37", "1 -0.08", "10 -0.57", "11 -0.14", "12 0.41", "13 0.05", "14 0.33", "15 0.05", "16 0.1", "17 -0.14", "18 0.19", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.14", "22 0.08", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 1.16", "3 -0.19", "30 0.17", "31 0.91", "34 0.15", "35 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "5 -0.34", "6 -0.34", "7 -0.36", "8 -0.9", "9 -0.9" } }, { 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 { 8, 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 { "8", "1 10 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 31 anion", "5 1 10 11 13 14 rings", "6 15 18 19 21 24 25 rings", "6 16 17 20 22 26 27 rings" } } }, count { heavy-atom 31, 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 1 } } }