PC-Compounds ::= { { id { id cid 53377417 }, 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 { cl, cl, o, o, n, n, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31 }, aid2 { 30, 32, 23, 24, 11, 22, 24, 14, 23, 55, 8, 9, 25, 26, 10, 26, 12, 13, 33, 15, 34, 35, 16, 36, 37, 18, 19, 38, 17, 39, 40, 17, 41, 42, 43, 44, 20, 45, 46, 21, 47, 48, 21, 49, 50, 51, 52, 23, 53, 54, 25, 56, 57, 27, 28, 29, 30, 58, 31, 59, 32, 32, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -59845, 10, -4 }, { -87193, 10, -4 }, { 22169, 10, -4 }, { 19, 10, -2 }, { 21587, 10, -4 }, { 4153, 10, -3 }, { -15207, 10, -4 }, { -23274, 10, -4 }, { -21155, 10, -4 }, { -34037, 10, -4 }, { 29822, 10, -4 }, { 28428, 10, -4 }, { 2635, 10, -3 }, { 45525, 10, -4 }, { 36643, 10, -4 }, { 34554, 10, -4 }, { 3318, 10, -3 }, { 53758, 10, -4 }, { 55085, 10, -4 }, { 68027, 10, -4 }, { 68751, 10, -4 }, { 28777, 10, -4 }, { 30105, 10, -4 }, { 7635, 10, -4 }, { -296, 10, -4 }, { -34971, 10, -4 }, { -47471, 10, -4 }, { -47847, 10, -4 }, { -59264, 10, -4 }, { -60018, 10, -4 }, { -71435, 10, -4 }, { -71812, 10, -4 }, { 40345, 10, -4 }, { 18065, 10, -4 }, { 31742, 10, -4 }, { 2823, 10, -3 }, { 15781, 10, -4 }, { 36517, 10, -4 }, { 34919, 10, -4 }, { 47322, 10, -4 }, { 45115, 10, -4 }, { 31361, 10, -4 }, { 39714, 10, -4 }, { 22893, 10, -4 }, { 53542, 10, -4 }, { 50154, 10, -4 }, { 52403, 10, -4 }, { 55299, 10, -4 }, { 7025, 10, -3 }, { 75328, 10, -4 }, { 76779, 10, -4 }, { 70774, 10, -4 }, { 2325, 10, -3 }, { 38514, 10, -4 }, { 47686, 10, -4 }, { 2243, 10, -4 }, { 1286, 10, -4 }, { -38747, 10, -4 }, { -59291, 10, -4 }, { -80531, 10, -4 } }, y { { 29296, 10, -4 }, { 14067, 10, -4 }, { 13818, 10, -4 }, { -22036, 10, -4 }, { -11207, 10, -4 }, { 18838, 10, -4 }, { -4947, 10, -4 }, { 2622, 10, -4 }, { -14652, 10, -4 }, { -13544, 10, -4 }, { -20446, 10, -4 }, { -34633, 10, -4 }, { -19956, 10, -4 }, { 30399, 10, -4 }, { -44672, 10, -4 }, { -30023, 10, -4 }, { -44151, 10, -4 }, { 40151, 10, -4 }, { 2667, 10, -3 }, { 34718, 10, -4 }, { 25728, 10, -4 }, { -403, 10, -4 }, { 11466, 10, -4 }, { -12873, 10, -4 }, { -2686, 10, -4 }, { -3144, 10, -4 }, { 1123, 10, -4 }, { 11827, 10, -4 }, { -5437, 10, -4 }, { 1597, 10, -3 }, { -1292, 10, -4 }, { 941, 10, -3 }, { -17468, 10, -4 }, { -38137, 10, -4 }, { -34816, 10, -4 }, { -9887, 10, -4 }, { -2201, 10, -3 }, { 35216, 10, -4 }, { -54789, 10, -4 }, { -42539, 10, -4 }, { -27056, 10, -4 }, { -2988, 10, -3 }, { -50973, 10, -4 }, { -47667, 10, -4 }, { 50075, 10, -4 }, { 41209, 10, -4 }, { 17372, 10, -4 }, { 34695, 10, -4 }, { 28875, 10, -4 }, { 42862, 10, -4 }, { 28757, 10, -4 }, { 15396, 10, -4 }, { 292, 10, -3 }, { -4056, 10, -4 }, { 15738, 10, -4 }, { -3322, 10, -4 }, { 7455, 10, -4 }, { 17062, 10, -4 }, { -13809, 10, -4 }, { -6518, 10, -4 } }, z { { -21781, 10, -4 }, { -13605, 10, -4 }, { -548, 10, -3 }, { 342, 10, -4 }, { 6076, 10, -4 }, { 6359, 10, -4 }, { 1383, 10, -3 }, { 626, 10, -3 }, { 20906, 10, -4 }, { 17903, 10, -4 }, { -1343, 10, -4 }, { 4239, 10, -4 }, { -16241, 10, -4 }, { -1279, 10, -4 }, { -3808, 10, -4 }, { -24265, 10, -4 }, { -18661, 10, -4 }, { 7051, 10, -4 }, { -12538, 10, -4 }, { 6532, 10, -4 }, { -5813, 10, -4 }, { 12899, 10, -4 }, { 3598, 10, -4 }, { 6297, 10, -4 }, { 14351, 10, -4 }, { 9139, 10, -4 }, { 3584, 10, -4 }, { -5352, 10, -4 }, { 7109, 10, -4 }, { -10765, 10, -4 }, { 1698, 10, -4 }, { -724, 10, -3 }, { -329, 10, -4 }, { 4307, 10, -4 }, { 14698, 10, -4 }, { -20165, 10, -4 }, { -1818, 10, -3 }, { -5233, 10, -4 }, { 36, 10, -4 }, { -2479, 10, -4 }, { -24115, 10, -4 }, { -34747, 10, -4 }, { -24214, 10, -4 }, { -20129, 10, -4 }, { 2379, 10, -4 }, { 17333, 10, -4 }, { -17656, 10, -4 }, { -20015, 10, -4 }, { 15535, 10, -4 }, { 6044, 10, -4 }, { -12609, 10, -4 }, { -2753, 10, -4 }, { 21724, 10, -4 }, { 16329, 10, -4 }, { 13825, 10, -4 }, { 24974, 10, -4 }, { 10596, 10, -4 }, { -8215, 10, -4 }, { 14044, 10, -4 }, { 4553, 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 "032E798900000002" }, { 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 { 599587, 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 { 40597, 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 { "10673678 19 18410856607380503656", "10677351 27 16343988027196339423", "11135926 11 18129958860977877098", "11621639 208 17974561408007530052", "11719270 70 18412823612534747832", "11720765 8 18048311150761909682", "11763715 3 16198758904476088850", "12440610 7 18041288758799980579", "12661589 4 13758353362491231573", "13150687 139 17845950627590663220", "13540713 4 18187663413406378315", "13540713 5 17416145900588366050", "14117953 113 18201171992876392374", "14118638 360 17989492905425676809", "14150023 79 18410014355925635698", "15082195 135 18342176609656866992", "15183329 4 18044661884955000147", "15324884 4 17970660499707759355", "15439362 3 18410292554121763994", "15961568 22 18040997371064988149", "19304144 158 18335696208730012017", "19304671 126 18262515889098492857", "20721686 124 18409445878497484738", "20721686 146 17968379060957676284", "21033648 29 17530972375944994523", "21304303 282 17769367555267292790", "21968339 14 18272929419174606008", "22121540 332 18260266318145839012", "23559900 14 18337672993018848347", "2838139 119 18189328151209355072", "3103668 31 17624975328172638158", "3388396 114 18059586779579911120", "3411729 13 18187361052108493752", "34797466 226 18410289182513998513", "376196 1 18263359368792649744", "4093350 32 18410855460154808636", "4403749 210 17980759656259435752", "44880568 143 18266733594428531829", "46194498 28 18340485552025046959", "513532 50 18187651275590980766", "5219985 13 18193839477894185100", "60123966 16 18338793407951331574", "6376802 90 18187653543698139043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62066, 10, -2 }, { 2193, 10, -2 }, { 561, 10, -2 }, { 187, 10, -2 }, { 3328, 10, -2 }, { 198, 10, -2 }, { -53, 10, -2 }, { -2133, 10, -2 }, { -748, 10, -2 }, { -1513, 10, -2 }, { -235, 10, -2 }, { 6, 10, -1 }, { 75, 10, -2 }, { 487, 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 { 1290118, 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 { 3551, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 72, 122, 111, 53, 92, 29, 82, 125, 77, 12, 69, 106, 84, 104, 79, 91, 22, 86, 15, 113, 115, 30, 27, 43, 38, 63, 50, 103, 14, 88, 39, 99, 17, 94, 66, 8, 18, 34, 52, 118, 83, 28, 120, 70, 45, 123, 61, 124, 48, 126, 109, 95, 42, 1, 6, 23, 64, 33, 60, 76, 108, 55, 54, 74, 56, 117, 100, 44, 114, 107, 5, 24, 93, 19, 65, 110, 90, 121, 13, 102, 89, 20, 46, 67, 49, 41, 58, 21, 25, 35, 105, 57, 112, 3, 96, 116, 31, 75, 73, 98, 68, 71, 32, 85, 97, 11, 78, 81, 51, 16, 101, 37, 59, 119, 80, 26, 7, 4, 10, 47, 40, 36, 87, 62, 9 } } } } }, 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 { "27", "1 -0.18", "10 -0.23", "11 0.3", "14 0.3", "2 -0.18", "22 0.36", "23 0.57", "24 0.57", "25 0.32", "26 0.46", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.18", "31 -0.15", "32 0.18", "4 -0.57", "5 -0.66", "55 0.37", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 8 10 26 cation", "5 14 18 19 20 21 rings", "5 7 8 9 10 26 rings", "6 11 12 13 15 16 17 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 } } }