PC-Compounds ::= { { id { id cid 56596560 }, 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 { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 12, 16, 19, 13, 11, 12, 12, 13, 15, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 11, 14, 16, 28, 29, 30, 31, 32, 17, 18, 33, 19, 34, 35 }, order { single, single, single, single, double, 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, single, double, single, 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 }, conformers { { x { { -2508, 10, -3 }, { 3682, 10, -3 }, { 24574, 10, -4 }, { -10635, 10, -4 }, { 1149, 10, -4 }, { -517, 10, -2 }, { -42617, 10, -4 }, { -47881, 10, -4 }, { -27846, 10, -4 }, { -33072, 10, -4 }, { -23888, 10, -4 }, { -10053, 10, -4 }, { 14732, 10, -4 }, { 16744, 10, -4 }, { -415, 10, -4 }, { 31263, 10, -4 }, { 41346, 10, -4 }, { 53799, 10, -4 }, { 5276, 10, -3 }, { -62161, 10, -4 }, { -5095, 10, -3 }, { -43643, 10, -4 }, { -45886, 10, -4 }, { -51435, 10, -4 }, { -5284, 10, -3 }, { -26297, 10, -4 }, { -21489, 10, -4 }, { 11558, 10, -4 }, { 12338, 10, -4 }, { -5655, 10, -4 }, { -5574, 10, -4 }, { 9385, 10, -4 }, { 39912, 10, -4 }, { 63047, 10, -4 }, { 60597, 10, -4 } }, y { { 1865, 10, -3 }, { -17364, 10, -4 }, { 20289, 10, -4 }, { -2872, 10, -4 }, { 18157, 10, -4 }, { -12528, 10, -4 }, { -22727, 10, -4 }, { 1996, 10, -4 }, { -21039, 10, -4 }, { 3631, 10, -4 }, { -6682, 10, -4 }, { 10277, 10, -4 }, { 12923, 10, -4 }, { -2112, 10, -4 }, { 33104, 10, -4 }, { -6252, 10, -4 }, { -2243, 10, -4 }, { -8374, 10, -4 }, { -16835, 10, -4 }, { -14284, 10, -4 }, { -14054, 10, -4 }, { -21448, 10, -4 }, { -3292, 10, -3 }, { 4405, 10, -4 }, { 882, 10, -3 }, { -25134, 10, -4 }, { -26716, 10, -4 }, { -7148, 10, -4 }, { -5262, 10, -4 }, { 37047, 10, -4 }, { 35492, 10, -4 }, { 37941, 10, -4 }, { 4718, 10, -4 }, { -6672, 10, -4 }, { -22733, 10, -4 } }, z { { -151, 10, -4 }, { -10832, 10, -4 }, { -1684, 10, -4 }, { -25, 10, -4 }, { -503, 10, -4 }, { -2802, 10, -4 }, { 4296, 10, -4 }, { 602, 10, -4 }, { 308, 10, -4 }, { 152, 10, -4 }, { 245, 10, -4 }, { -233, 10, -4 }, { -606, 10, -4 }, { 995, 10, -4 }, { -1781, 10, -4 }, { 952, 10, -4 }, { 944, 10, -3 }, { 6224, 10, -4 }, { -4597, 10, -4 }, { -49, 10, -4 }, { -13648, 10, -4 }, { 15149, 10, -4 }, { 1952, 10, -4 }, { 10695, 10, -4 }, { -639, 10, -3 }, { -9745, 10, -4 }, { 719, 10, -3 }, { -7231, 10, -4 }, { 10523, 10, -4 }, { 6979, 10, -4 }, { -11135, 10, -4 }, { -2135, 10, -4 }, { 17606, 10, -4 }, { 1158, 10, -3 }, { -9137, 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 "035F985000000003" }, { 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 { 387132, 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 { 20367, 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 { "11046707 91 18335138674250088432", "12236239 1 17530966843779482850", "12363563 72 18409177618459221930", "12553582 1 18334846191272425746", "12555020 224 18337099147292384159", "12841375 25 18409446994465515572", "13140716 1 18412546504717253425", "13288520 33 18410575054603589110", "13402501 40 18343586213871624502", "13533116 47 18200311164627354019", "13583140 156 14692279604560709271", "13685833 64 18408326605365899171", "13740256 8 18410013238838019046", "13911882 115 17988648463384240766", "14251731 8 18260825977980107375", "14386348 63 18343584006189459718", "14790565 3 17330840119439712537", "14866123 147 18125164823241551873", "15042514 8 18338802213061932801", "15196674 1 18409729603440088969", "15352361 1 18411138034727510398", "15885798 251 18410012130520438700", "17492 89 18122063367238591475", "17804303 29 18412265025730119497", "1813 80 17749106694955244212", "19141452 34 18273214201297220431", "193927 3 18410583897989023227", "20261772 1 17917706920550221998", "20281475 54 18411426111121910412", "20374829 77 18335136483885462699", "20388580 30 18259707817641489428", "20403669 9 18411702075544843094", "20621476 51 17771898596300453783", "20645477 70 18336262452416706607", "21033648 29 17273960394184933514", "21267235 1 18408891745763119395", "221490 88 18190467240659563715", "2297311 6 18341339890304024934", "23366157 5 17897727797451014829", "23402539 116 18342449314679448805", "23557571 272 18271527485972165180", "23559900 14 18338791316576798721", "3004659 81 18186522111772529246", "312423 11 18262815054401930397", "314173 41 18335422387005045586", "314173 85 18413112744667870666", "335352 9 18409729543970099093", "3421961 26 18340767156077869912", "4214541 1 18410855430274582233", "4325135 7 18260551139287044972", "4416823 128 18410292523080884316", "5104073 3 18341619269357918193", "559249 180 18262231110700983955", "59755656 215 18264766571956722863", "8863177 126 17679037121410194363", "9709674 26 18118123808412066915", "9981440 41 17184183384566598129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38288, 10, -2 }, { 1194, 10, -2 }, { 29, 10, -1 }, { 79, 10, -2 }, { 445, 10, -2 }, { 144, 10, -2 }, { -2, 10, -2 }, { -845, 10, -2 }, { 51, 10, -2 }, { -106, 10, -2 }, { -28, 10, -2 }, { 58, 10, -2 }, { -18, 10, -2 }, { 56, 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 { 78805, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2229, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 145, 137, 111, 73, 81, 208, 91, 250, 25, 260, 64, 254, 98, 39, 236, 47, 199, 194, 9, 195, 38, 87, 189, 191, 258, 235, 113, 205, 69, 32, 140, 65, 44, 52, 60, 45, 72, 240, 261, 255, 119, 24, 128, 27, 224, 18, 130, 107, 218, 249, 217, 122, 67, 62, 102, 83, 211, 2, 133, 82, 174, 42, 141, 54, 252, 251, 31, 103, 6, 20, 163, 21, 37, 58, 114, 19, 129, 132, 233, 269, 167, 50, 206, 5, 241, 77, 202, 75, 12, 171, 143, 56, 51, 138, 136, 183, 247, 70, 23, 239, 156, 213, 131, 89, 200, 246, 30, 201, 57, 142, 66, 166, 265, 207, 170, 214, 262, 180, 209, 96, 270, 225, 266, 11, 127, 80, 172, 123, 61, 16, 117, 203, 187, 118, 257, 22, 108, 181, 134, 95, 88, 154, 125, 10, 157, 268, 7, 256, 237, 244, 13, 121, 267, 106, 197, 210, 147, 223, 264, 34, 165, 46, 84, 124, 120, 49, 126, 36, 227, 245, 85, 182, 179, 146, 135, 160, 151, 144, 186, 242, 71, 204, 74, 216, 110, 253, 15, 53, 90, 76, 234, 196, 92, 271, 169, 226, 105, 43, 238, 175, 112, 161, 104, 162, 232, 33, 148, 177, 192, 184, 153, 222, 139, 176, 158, 109, 8, 115, 164, 173, 152, 228, 55, 193, 243, 93, 178, 17, 159, 185, 41, 168, 190, 29, 198, 149, 155, 78, 79, 26, 86, 220, 150, 1, 229, 99, 230, 59, 48, 215, 28, 94, 263, 212, 231, 4, 188, 40, 35, 14, 259, 219, 221, 63, 100, 101, 97, 116, 68, 248 } } } } }, 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 { "20", "1 -0.08", "10 -0.14", "11 0.05", "12 0.44", "13 0.57", "14 0.24", "15 0.3", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.11", "2 -0.08", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.42", "8 0.18", "9 0.18" } }, { 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 { 48, 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 { "4", "1 3 acceptor", "5 1 4 10 11 12 rings", "5 2 16 17 18 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 19, 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 } } }