PC-Compounds ::= { { id { id cid 60510459 }, 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, 61, 62, 63, 64, 65, 66 }, element { s, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 27, 22, 30, 33, 31, 34, 9, 10, 13, 11, 12, 14, 21, 22, 54, 24, 25, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 15, 43, 44, 16, 45, 46, 17, 18, 47, 48, 49, 19, 50, 20, 51, 21, 52, 21, 53, 23, 24, 55, 56, 27, 26, 28, 29, 57, 30, 58, 32, 59, 31, 32, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, double, single, single, single, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 45841, 10, -4 }, { 1442, 10, -4 }, { 39312, 10, -4 }, { 61857, 10, -4 }, { -54918, 10, -4 }, { -68474, 10, -4 }, { 778, 10, -4 }, { 33569, 10, -4 }, { -675, 10, -2 }, { -54282, 10, -4 }, { -69109, 10, -4 }, { -55882, 10, -4 }, { -5342, 10, -3 }, { -6999, 10, -3 }, { -39082, 10, -4 }, { -83323, 10, -4 }, { -34847, 10, -4 }, { -30033, 10, -4 }, { -21562, 10, -4 }, { -16748, 10, -4 }, { -12513, 10, -4 }, { 6854, 10, -4 }, { 21588, 10, -4 }, { 30622, 10, -4 }, { 41514, 10, -4 }, { 46733, 10, -4 }, { 36355, 10, -4 }, { 40469, 10, -4 }, { 58048, 10, -4 }, { 45516, 10, -4 }, { 5683, 10, -3 }, { 63097, 10, -4 }, { 27809, 10, -4 }, { 73449, 10, -4 }, { -67567, 10, -4 }, { -7609, 10, -3 }, { -62041, 10, -4 }, { -44593, 10, -4 }, { -61393, 10, -4 }, { -78827, 10, -4 }, { -55798, 10, -4 }, { -47286, 10, -4 }, { -56575, 10, -4 }, { -59958, 10, -4 }, { -69702, 10, -4 }, { -61825, 10, -4 }, { -85191, 10, -4 }, { -91636, 10, -4 }, { -83506, 10, -4 }, { -41802, 10, -4 }, { -33211, 10, -4 }, { -19048, 10, -4 }, { -9804, 10, -4 }, { 6715, 10, -4 }, { 23242, 10, -4 }, { 24247, 10, -4 }, { 35468, 10, -4 }, { 31675, 10, -4 }, { 63543, 10, -4 }, { 71946, 10, -4 }, { 24177, 10, -4 }, { 19692, 10, -4 }, { 30307, 10, -4 }, { 76057, 10, -4 }, { 82037, 10, -4 }, { 71433, 10, -4 } }, y { { -184, 10, -2 }, { -43007, 10, -4 }, { 31235, 10, -4 }, { 40315, 10, -4 }, { 2471, 10, -4 }, { 22729, 10, -4 }, { -28409, 10, -4 }, { -17508, 10, -4 }, { 8466, 10, -4 }, { 2526, 10, -4 }, { 22684, 10, -4 }, { 16749, 10, -4 }, { -11102, 10, -4 }, { 36296, 10, -4 }, { -15686, 10, -4 }, { 42305, 10, -4 }, { -24631, 10, -4 }, { -1098, 10, -3 }, { -28874, 10, -4 }, { -15221, 10, -4 }, { -24168, 10, -4 }, { -37294, 10, -4 }, { -39175, 10, -4 }, { -29661, 10, -4 }, { -10746, 10, -4 }, { 2434, 10, -4 }, { -31949, 10, -4 }, { 1061, 10, -3 }, { 6992, 10, -4 }, { 23344, 10, -4 }, { 279, 10, -2 }, { 19724, 10, -4 }, { 25827, 10, -4 }, { 44202, 10, -4 }, { 901, 10, -3 }, { 2323, 10, -4 }, { -3952, 10, -4 }, { -1221, 10, -4 }, { 29214, 10, -4 }, { 26238, 10, -4 }, { 16247, 10, -4 }, { 22869, 10, -4 }, { -11507, 10, -4 }, { -18222, 10, -4 }, { 35971, 10, -4 }, { 42859, 10, -4 }, { 51391, 10, -4 }, { 35434, 10, -4 }, { 45263, 10, -4 }, { -28363, 10, -4 }, { -4005, 10, -4 }, { -35798, 10, -4 }, { -11468, 10, -4 }, { -24441, 10, -4 }, { -38147, 10, -4 }, { -49522, 10, -4 }, { -40628, 10, -4 }, { 6651, 10, -4 }, { 1036, 10, -4 }, { 22581, 10, -4 }, { 33436, 10, -4 }, { 23926, 10, -4 }, { 16987, 10, -4 }, { 54337, 10, -4 }, { 37818, 10, -4 }, { 44711, 10, -4 } }, z { { 21575, 10, -4 }, { 9977, 10, -4 }, { -17152, 10, -4 }, { -3663, 10, -4 }, { -4524, 10, -4 }, { 11021, 10, -4 }, { -846, 10, -3 }, { -116, 10, -3 }, { -9133, 10, -4 }, { 10143, 10, -4 }, { -3645, 10, -4 }, { 1562, 10, -3 }, { -9735, 10, -4 }, { 16242, 10, -4 }, { -94, 10, -2 }, { 12124, 10, -4 }, { 429, 10, -4 }, { -18915, 10, -4 }, { 742, 10, -4 }, { -186, 10, -2 }, { -8773, 10, -4 }, { 565, 10, -4 }, { -2695, 10, -4 }, { 4706, 10, -4 }, { 6837, 10, -4 }, { 4102, 10, -4 }, { 17038, 10, -4 }, { -5304, 10, -4 }, { 1087, 10, -3 }, { -7943, 10, -4 }, { -1176, 10, -4 }, { 8228, 10, -4 }, { -23622, 10, -4 }, { 3682, 10, -4 }, { -20089, 10, -4 }, { -6104, 10, -4 }, { 14448, 10, -4 }, { 13624, 10, -4 }, { -7946, 10, -4 }, { -7225, 10, -4 }, { 26576, 10, -4 }, { 12563, 10, -4 }, { -20258, 10, -4 }, { -4515, 10, -4 }, { 27203, 10, -4 }, { 12976, 10, -4 }, { 17958, 10, -4 }, { 14039, 10, -4 }, { 159, 10, -3 }, { 7901, 10, -4 }, { -2662, 10, -3 }, { 865, 10, -3 }, { -26075, 10, -4 }, { -15713, 10, -4 }, { -13487, 10, -4 }, { -199, 10, -4 }, { 23419, 10, -4 }, { -10278, 10, -4 }, { 18096, 10, -4 }, { 1381, 10, -3 }, { -3061, 10, -3 }, { -16516, 10, -4 }, { -2959, 10, -3 }, { 458, 10, -4 }, { 1344, 10, -4 }, { 14436, 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 "039B50FB00000005" }, { 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 { 1012254, 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 { 55829, 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 { "10049733 57 17896310321394939997", "100830 2 18337397148459133405", "10917259 69 18338801217505122500", "11505856 67 18198897209680882623", "12013929 29 18193838378736492292", "12061779 8 18201722847084205769", "12975358 362 18337688472302522609", "13512321 179 18411688895207649216", "13944108 23 18343019939881839906", "14026016 13 18342745152090335153", "14251764 75 18409447016030328114", "14394314 77 18410855481957439741", "155225 6 18413110545919149233", "15840311 113 18125723392755579535", "16067689 134 18341058445018428789", "16096371 109 18043814174237867107", "16112460 7 18411698781299489905", "16992779 147 18262802839568033059", "19053607 189 18271233997945593554", "19302320 297 18266458694271109619", "19309040 13 18272651281234952350", "20691028 202 18341606027398945475", "21772523 7 17897430711640237021", "21792938 79 18045762522539623997", "21792965 215 18191333549914535721", "22122407 14 18411139151651415171", "23569914 152 17844272670094204748", "25025965 108 10950402971940929068", "2748736 6 18343294843463693883", "3388396 114 15961455089708563454", "394071 54 18261669285770837007", "4112364 45 18339369544398551621", "4169191 19 18410003330744106637", "4408954 64 17030203988183782370", "44280116 191 18261971707936599092", "5104073 3 18040148522397883523", "57724786 102 18409438194553026734", "5951187 136 18271534108865081550", "6058803 2 18196626640602118542", "6636735 143 16950280685976670875", "6673363 416 17838897384235165927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66602, 10, -2 }, { 2372, 10, -2 }, { 709, 10, -2 }, { 185, 10, -2 }, { 2398, 10, -2 }, { 19, 10, -1 }, { 14, 10, -2 }, { 3542, 10, -2 }, { -753, 10, -2 }, { -405, 10, -2 }, { -101, 10, -2 }, { 33, 10, -2 }, { 41, 10, -2 }, { -63, 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 { 1401844, 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 { 3785, 10, -1 } } } } }, 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 { 5, 94, 19, 153, 59, 21, 92, 158, 133, 55, 98, 24, 149, 114, 143, 163, 159, 85, 107, 160, 12, 145, 35, 53, 11, 54, 25, 29, 90, 31, 134, 61, 106, 2, 165, 49, 137, 91, 16, 82, 155, 105, 39, 77, 88, 93, 142, 48, 102, 65, 87, 130, 20, 154, 164, 44, 89, 42, 63, 6, 66, 121, 116, 139, 150, 76, 62, 71, 83, 100, 109, 132, 99, 33, 147, 161, 15, 123, 64, 127, 51, 138, 120, 131, 80, 13, 70, 156, 34, 43, 18, 117, 111, 3, 36, 81, 126, 152, 129, 86, 136, 23, 124, 73, 144, 101, 27, 78, 125, 60, 141, 162, 67, 22, 57, 4, 84, 9, 115, 79, 112, 45, 119, 151, 75, 41, 146, 157, 10, 110, 52, 96, 14, 118, 148, 30, 135, 7, 47, 108, 68, 40, 74, 17, 56, 140, 32, 128, 8, 37, 104, 50, 97, 38, 113, 72, 1, 58, 28, 26, 103, 46, 122, 95, 69 } } } } }, 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 { "42", "1 -0.08", "10 0.27", "11 0.27", "12 0.27", "13 0.41", "14 0.27", "15 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 0.57", "23 0.24", "24 0.05", "25 0.33", "26 0.05", "27 -0.11", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.08", "32 -0.15", "33 0.28", "34 0.28", "4 -0.36", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "7 -0.55", "8 -0.57", "9 0.27" } }, { 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 { 112, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "1 8 acceptor", "5 1 8 24 25 27 rings", "6 15 17 18 19 20 21 rings", "6 26 28 29 30 31 32 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 34, 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 } } }