PC-Compounds ::= { { id { id cid 72675394 }, 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, 67, 68, 69, 70 }, element { f, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 33, 18, 23, 63, 30, 36, 9, 13, 18, 16, 17, 24, 14, 22, 26, 9, 10, 11, 12, 37, 38, 14, 19, 16, 39, 40, 17, 41, 42, 14, 23, 43, 18, 20, 21, 44, 45, 46, 47, 48, 22, 25, 21, 49, 50, 51, 52, 27, 53, 54, 29, 55, 56, 28, 57, 58, 59, 60, 30, 61, 30, 62, 31, 32, 33, 64, 34, 65, 35, 35, 66, 67, 68, 69, 70 }, order { single, double, single, single, single, single, single, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 23, below 43, 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, 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, 67, 68, 69, 70 }, conformers { { x { { -7599, 10, -3 }, { 8703, 10, -4 }, { 41596, 10, -4 }, { 30226, 10, -4 }, { 17638, 10, -4 }, { -27528, 10, -4 }, { 34854, 10, -4 }, { 847, 10, -4 }, { 4489, 10, -4 }, { 13207, 10, -4 }, { -3533, 10, -4 }, { -10996, 10, -4 }, { 29452, 10, -4 }, { 25772, 10, -4 }, { 31837, 10, -4 }, { -17081, 10, -4 }, { -24154, 10, -4 }, { 18352, 10, -4 }, { 14993, 10, -4 }, { 37007, 10, -4 }, { 32627, 10, -4 }, { 28588, 10, -4 }, { 34006, 10, -4 }, { -40457, 10, -4 }, { 6524, 10, -4 }, { 49142, 10, -4 }, { 33996, 10, -4 }, { 11792, 10, -4 }, { -51938, 10, -4 }, { 25329, 10, -4 }, { -58786, 10, -4 }, { -55723, 10, -4 }, { -69419, 10, -4 }, { -66354, 10, -4 }, { -73205, 10, -4 }, { 44185, 10, -4 }, { -3236, 10, -4 }, { 5, 10, -1 }, { -4221, 10, -4 }, { 4068, 10, -4 }, { -8678, 10, -4 }, { -1267, 10, -3 }, { 37508, 10, -4 }, { 38997, 10, -4 }, { -1969, 10, -3 }, { -16293, 10, -4 }, { -31849, 10, -4 }, { -23575, 10, -4 }, { 47626, 10, -4 }, { 30775, 10, -4 }, { 23595, 10, -4 }, { 40326, 10, -4 }, { 4041, 10, -3 }, { 25586, 10, -4 }, { -41793, 10, -4 }, { -41084, 10, -4 }, { -4053, 10, -4 }, { 54368, 10, -4 }, { 5149, 10, -3 }, { 52333, 10, -4 }, { 4461, 10, -3 }, { 5164, 10, -4 }, { 44371, 10, -4 }, { -55943, 10, -4 }, { -50464, 10, -4 }, { -693, 10, -2 }, { -81482, 10, -4 }, { 46332, 10, -4 }, { 46936, 10, -4 }, { 50217, 10, -4 } }, y { { -121, 10, -3 }, { 43056, 10, -4 }, { 29148, 10, -4 }, { -57078, 10, -4 }, { 23265, 10, -4 }, { 6445, 10, -4 }, { -9575, 10, -4 }, { 4334, 10, -4 }, { 18113, 10, -4 }, { -4552, 10, -4 }, { 6334, 10, -4 }, { -1757, 10, -4 }, { 14892, 10, -4 }, { 619, 10, -4 }, { 40557, 10, -4 }, { 13343, 10, -4 }, { 5792, 10, -4 }, { 35798, 10, -4 }, { -18544, 10, -4 }, { 36037, 10, -4 }, { 50246, 10, -4 }, { -21367, 10, -4 }, { 17221, 10, -4 }, { 13014, 10, -4 }, { -29151, 10, -4 }, { -8228, 10, -4 }, { -34175, 10, -4 }, { -42011, 10, -4 }, { 3914, 10, -4 }, { -44477, 10, -4 }, { 5605, 10, -4 }, { -6213, 10, -4 }, { -2829, 10, -4 }, { -14649, 10, -4 }, { -12956, 10, -4 }, { -58959, 10, -4 }, { 25612, 10, -4 }, { 1705, 10, -3 }, { -3424, 10, -4 }, { 11989, 10, -4 }, { -2037, 10, -4 }, { -12176, 10, -4 }, { 17649, 10, -4 }, { 42292, 10, -4 }, { 13286, 10, -4 }, { 23866, 10, -4 }, { 314, 10, -4 }, { 15811, 10, -4 }, { 34089, 10, -4 }, { 29628, 10, -4 }, { 53385, 10, -4 }, { 57862, 10, -4 }, { 9182, 10, -4 }, { 18207, 10, -4 }, { 15824, 10, -4 }, { 22457, 10, -4 }, { -27525, 10, -4 }, { -1426, 10, -3 }, { -11767, 10, -4 }, { 2125, 10, -4 }, { -35535, 10, -4 }, { -50099, 10, -4 }, { 30494, 10, -4 }, { 13449, 10, -4 }, { -7634, 10, -4 }, { -22536, 10, -4 }, { -19523, 10, -4 }, { -69552, 10, -4 }, { -56843, 10, -4 }, { -53264, 10, -4 } }, z { { 21773, 10, -4 }, { -4268, 10, -4 }, { 223, 10, -2 }, { -556, 10, -3 }, { 4229, 10, -4 }, { -66, 10, -2 }, { 4777, 10, -4 }, { 1925, 10, -4 }, { 8523, 10, -4 }, { 2417, 10, -4 }, { -12807, 10, -4 }, { 9845, 10, -4 }, { 7499, 10, -4 }, { 5059, 10, -4 }, { -6378, 10, -4 }, { -14259, 10, -4 }, { 767, 10, -3 }, { -201, 10, -3 }, { -244, 10, -4 }, { -19615, 10, -4 }, { -17687, 10, -4 }, { 151, 10, -3 }, { 21901, 10, -4 }, { -8513, 10, -4 }, { -4157, 10, -4 }, { 6777, 10, -4 }, { -148, 10, -4 }, { -5862, 10, -4 }, { -5042, 10, -4 }, { -3834, 10, -4 }, { 6993, 10, -4 }, { -13857, 10, -4 }, { 10212, 10, -4 }, { -10637, 10, -4 }, { 1396, 10, -4 }, { -3329, 10, -4 }, { 6625, 10, -4 }, { 19434, 10, -4 }, { -17811, 10, -4 }, { -18351, 10, -4 }, { 20572, 10, -4 }, { 6939, 10, -4 }, { 64, 10, -3 }, { 1565, 10, -4 }, { -24917, 10, -4 }, { -11272, 10, -4 }, { 13221, 10, -4 }, { 12101, 10, -4 }, { -20488, 10, -4 }, { -25735, 10, -4 }, { -22771, 10, -4 }, { -17296, 10, -4 }, { 25634, 10, -4 }, { 28826, 10, -4 }, { -19056, 10, -4 }, { -2932, 10, -4 }, { -5985, 10, -4 }, { -694, 10, -4 }, { 16847, 10, -4 }, { 5552, 10, -4 }, { 1483, 10, -4 }, { -8843, 10, -4 }, { 31521, 10, -4 }, { 13955, 10, -4 }, { -23262, 10, -4 }, { -17498, 10, -4 }, { 3906, 10, -4 }, { -5089, 10, -4 }, { 7061, 10, -4 }, { -10481, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F04200000007" }, { 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 { 973747, 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 { 55998, 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 { "10258939 38 18047175360014688578", "10319688 140 18408609166684187431", "11062273 23 17041193542430498184", "11181472 205 18411142421240008509", "11445158 3 18115006602784495596", "11621639 148 18408317792815447506", "11763715 3 17832166938606698270", "13140716 1 18199446905717863754", "1361 2 18339074990418074123", "13690498 29 17405722380598482334", "13692114 37 17907282600993800875", "13782708 43 17897725358020652739", "14004853 49 18051701236861670499", "140371 6 18335988571348812256", "14294032 229 17688596378269959528", "14790565 3 17905609156948904775", "15324884 4 17904163033335104916", "15392192 104 18117569633751649075", "16090146 7 18198637716546869896", "17492 89 18341608154124902139", "19315958 150 18335708287127633739", "19319366 153 18129369570195997581", "1979834 28 18410284839421679233", "21049683 271 18339928092000120310", "21716022 299 18194987161821958364", "23559900 14 18339346471612931597", "24771750 20 18115884056134680228", "255183 451 18197783206316049943", "3178227 256 18409731768188093442", "32027 91 18338228246976476111", "4144715 1 18264770944466097249", "4435113 14 17823433750408665859", "46194498 28 18187078455813379709", "563151 40 18053390087033151751", "6679774 75 18188198919114545930", "86090 222 17676778591572718843", "9831232 110 18408603639631288535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70104, 10, -2 }, { 1467, 10, -2 }, { 747, 10, -2 }, { 158, 10, -2 }, { 3835, 10, -2 }, { 524, 10, -2 }, { 29, 10, -2 }, { 412, 10, -2 }, { 248, 10, -2 }, { -1732, 10, -2 }, { -332, 10, -2 }, { -2, 10, -2 }, { -14, 10, -1 }, { -17, 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 { 1529396, 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 { 3864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 7, 89, 22, 65, 45, 71, 54, 87, 66, 60, 91, 24, 50, 21, 78, 49, 57, 83, 86, 101, 41, 27, 69, 94, 61, 77, 73, 3, 103, 42, 38, 100, 76, 2, 25, 63, 90, 102, 72, 88, 37, 96, 68, 81, 93, 51, 23, 74, 64, 10, 47, 48, 26, 92, 97, 62, 1, 104, 39, 17, 29, 32, 46, 40, 98, 70, 30, 82, 52, 36, 84, 18, 80, 75, 20, 53, 28, 44, 35, 99, 16, 6, 85, 58, 31, 34, 67, 43, 95, 33, 13, 19, 59, 9, 15, 5, 55, 11, 14, 79, 56, 12, 8, 4 } } } } }, 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 { "46", "1 -0.19", "10 -0.18", "13 0.48", "14 -0.33", "15 -0.1", "16 0.27", "17 0.27", "18 0.63", "2 -0.57", "20 -0.2", "21 -0.2", "22 -0.15", "23 0.28", "24 0.41", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.68", "30 0.08", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.36", "44 0.1", "49 0.1", "5 -0.66", "50 0.1", "51 0.1", "52 0.1", "57 0.15", "6 -0.81", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.05", "8 0.18", "9 0.3" } }, { 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 { 82, 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 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "5 7 10 14 19 22 rings", "6 19 22 25 27 28 30 rings", "6 29 31 32 33 34 35 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 16 17 rings" } } }, count { heavy-atom 36, 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 } } }