PC-Compounds ::= { { id { id cid 62738528 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 10, 35, 10, 4, 5, 8, 10, 6, 14, 15, 9, 16, 17, 7, 18, 19, 11, 12, 20, 21, 22, 23, 13, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, 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 } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 10, parity any, type tetrahedral } }, 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 { { 12432, 10, -4 }, { 18718, 10, -4 }, { 10732, 10, -4 }, { -4236, 10, -4 }, { 14126, 10, -4 }, { -14186, 10, -4 }, { -28925, 10, -4 }, { 19546, 10, -4 }, { 11726, 10, -4 }, { 14396, 10, -4 }, { -38102, 10, -4 }, { -32208, 10, -4 }, { 15983, 10, -4 }, { -6111, 10, -4 }, { -6184, 10, -4 }, { 24744, 10, -4 }, { 8673, 10, -4 }, { -12553, 10, -4 }, { -12383, 10, -4 }, { -30934, 10, -4 }, { 17058, 10, -4 }, { 30172, 10, -4 }, { 18277, 10, -4 }, { 17379, 10, -4 }, { 1122, 10, -4 }, { -36141, 10, -4 }, { -48625, 10, -4 }, { -36636, 10, -4 }, { -42961, 10, -4 }, { -27173, 10, -4 }, { -29261, 10, -4 }, { 10339, 10, -4 }, { 26648, 10, -4 }, { 14167, 10, -4 }, { 14855, 10, -4 } }, y { { 27162, 10, -4 }, { 15493, 10, -4 }, { 2883, 10, -4 }, { 3274, 10, -4 }, { -9499, 10, -4 }, { 3324, 10, -4 }, { 2928, 10, -4 }, { 2534, 10, -4 }, { -23235, 10, -4 }, { 15557, 10, -4 }, { 359, 10, -3 }, { -9555, 10, -4 }, { -34457, 10, -4 }, { 12191, 10, -4 }, { -5309, 10, -4 }, { -8928, 10, -4 }, { -8952, 10, -4 }, { 12293, 10, -4 }, { -5307, 10, -4 }, { 1175, 10, -3 }, { -5903, 10, -4 }, { 1866, 10, -4 }, { 11631, 10, -4 }, { -24243, 10, -4 }, { -24503, 10, -4 }, { 1264, 10, -3 }, { 3808, 10, -4 }, { -5068, 10, -4 }, { -10155, 10, -4 }, { -9426, 10, -4 }, { -18682, 10, -4 }, { -3409, 10, -3 }, { -33766, 10, -4 }, { -44185, 10, -4 }, { 34991, 10, -4 } }, z { { 3063, 10, -4 }, { -15173, 10, -4 }, { 4285, 10, -4 }, { 8462, 10, -4 }, { -4591, 10, -4 }, { -3253, 10, -4 }, { 1263, 10, -4 }, { 1695, 10, -3 }, { 1786, 10, -4 }, { -3699, 10, -4 }, { -10976, 10, -4 }, { 9468, 10, -4 }, { -7584, 10, -4 }, { 14589, 10, -4 }, { 14976, 10, -4 }, { -7402, 10, -4 }, { -14096, 10, -4 }, { -9349, 10, -4 }, { -9752, 10, -4 }, { 7472, 10, -4 }, { 23461, 10, -4 }, { 1435, 10, -3 }, { 22933, 10, -4 }, { 11099, 10, -4 }, { 4201, 10, -4 }, { -16823, 10, -4 }, { -7948, 10, -4 }, { -17524, 10, -4 }, { 11484, 10, -4 }, { 19178, 10, -4 }, { 4179, 10, -4 }, { -16957, 10, -4 }, { -9953, 10, -4 }, { -2908, 10, -4 }, { -2327, 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 "03BD506000000002" }, { 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 { 20958, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 41162, 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 { "1 1 18338520845168734574", "10219947 1 18338782473281016192", "107287 299 18116731779325018113", "12326174 3 18113898251823762960", "12725867 57 18267012860979123020", "12841375 7 17414432792811355918", "14648413 74 18333453119009646073", "14817 1 16977276165438066248", "16945 1 18413389847573654305", "17990270 104 18335984181802395819", "20201158 50 18335696114135190883", "20645477 70 18408316688592393711", "20708731 107 18409739443020338063", "20711985 344 17400075275486335507", "21524375 3 17536324974068407700", "23418878 81 18189638161953405566", "23419403 2 17335579096148398928", "23530152 11 18123757709839443327", "23552423 10 18341618092404866547", "2748010 2 18120665883110092419", "3060560 45 18337954609391440845", "3248919 1 18408598163400059025", "3250762 1 17549240559703404152", "68419 9 17470141014401089608", "7364860 26 18410855455875418529", "8030462 33 18059859458974535321", "81228 2 17400362248079122898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2558, 10, -1 }, { 48, 10, -1 }, { 292, 10, -2 }, { 13, 10, -1 }, { 629, 10, -2 }, { 148, 10, -2 }, { 11, 10, -2 }, { 97, 10, -2 }, { -49, 10, -2 }, { -311, 10, -2 }, { -72, 10, -2 }, { -2, 10, -1 }, { -18, 10, -2 }, { 48, 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 { 476499, 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 { 1615, 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 { 2, 23, 55, 80, 48, 70, 82, 71, 65, 60, 85, 61, 67, 33, 77, 35, 86, 83, 78, 10, 66, 36, 30, 1, 43, 51, 13, 79, 41, 87, 38, 32, 76, 88, 81, 49, 73, 4, 72, 47, 29, 19, 44, 50, 42, 37, 20, 17, 68, 58, 63, 11, 14, 62, 16, 57, 7, 75, 34, 9, 69, 84, 6, 56, 12, 59, 54, 28, 64, 74, 46, 27, 39, 45, 53, 18, 40, 3, 24, 25, 52, 5, 31, 22, 26, 15, 21, 8 } } } } }, 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 { "5", "1 -0.65", "10 0.66", "2 -0.57", "3 0.06", "35 0.5" } }, { 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 { "8", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 10 anion", "3 3 5 9 hydrophobe", "3 4 6 7 hydrophobe", "3 7 11 12 hydrophobe" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }