PC-Compounds ::= { { id { id cid 65817083 }, 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 }, element { cl, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 19, 13, 14, 8, 9, 12, 10, 11, 29, 13, 15, 32, 14, 16, 33, 10, 13, 22, 11, 23, 24, 25, 26, 27, 28, 14, 30, 31, 34, 35, 36, 17, 18, 19, 37, 20, 38, 21, 21, 39, 40 }, order { 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 13, below 22, 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 }, conformers { { x { { 65482, 10, -4 }, { -29413, 10, -4 }, { 3732, 10, -4 }, { -19027, 10, -4 }, { -4137, 10, -3 }, { -43036, 10, -4 }, { 15673, 10, -4 }, { -32331, 10, -4 }, { -17136, 10, -4 }, { -43494, 10, -4 }, { -28312, 10, -4 }, { -8213, 10, -4 }, { -34565, 10, -4 }, { 4233, 10, -4 }, { -46968, 10, -4 }, { 29164, 10, -4 }, { 39468, 10, -4 }, { 32152, 10, -4 }, { 52763, 10, -4 }, { 45446, 10, -4 }, { 55752, 10, -4 }, { -32792, 10, -4 }, { -762, 10, -3 }, { -16737, 10, -4 }, { -53196, 10, -4 }, { -44293, 10, -4 }, { -26799, 10, -4 }, { -28056, 10, -4 }, { -41675, 10, -4 }, { -6289, 10, -4 }, { -10483, 10, -4 }, { -47014, 10, -4 }, { 14416, 10, -4 }, { -57316, 10, -4 }, { -46328, 10, -4 }, { -40528, 10, -4 }, { 37128, 10, -4 }, { 24746, 10, -4 }, { 47787, 10, -4 }, { 66064, 10, -4 } }, y { { -5148, 10, -4 }, { -15094, 10, -4 }, { 2234, 10, -4 }, { 6175, 10, -4 }, { 24357, 10, -4 }, { -20111, 10, -4 }, { -2165, 10, -4 }, { 1284, 10, -4 }, { 20091, 10, -4 }, { 10648, 10, -4 }, { 29191, 10, -4 }, { -2145, 10, -4 }, { -12095, 10, -4 }, { -403, 10, -4 }, { -33405, 10, -4 }, { -1363, 10, -4 }, { -3417, 10, -4 }, { 1485, 10, -4 }, { -2624, 10, -4 }, { 2281, 10, -4 }, { 224, 10, -4 }, { 382, 10, -4 }, { 24008, 10, -4 }, { 20679, 10, -4 }, { 7176, 10, -4 }, { 10522, 10, -4 }, { 39349, 10, -4 }, { 29865, 10, -4 }, { 24509, 10, -4 }, { 123, 10, -4 }, { -12859, 10, -4 }, { -16511, 10, -4 }, { -4356, 10, -4 }, { -3298, 10, -3 }, { -39989, 10, -4 }, { -37143, 10, -4 }, { -5635, 10, -4 }, { 3194, 10, -4 }, { 4499, 10, -4 }, { 874, 10, -4 } }, z { { 17357, 10, -4 }, { -12514, 10, -4 }, { -1451, 10, -3 }, { 598, 10, -4 }, { 4348, 10, -4 }, { 5686, 10, -4 }, { 5218, 10, -4 }, { 4607, 10, -4 }, { 503, 10, -3 }, { -236, 10, -4 }, { -66, 10, -4 }, { 5989, 10, -4 }, { -1775, 10, -4 }, { -2539, 10, -4 }, { 1609, 10, -4 }, { 1016, 10, -4 }, { 1019, 10, -3 }, { -12308, 10, -4 }, { 6041, 10, -4 }, { -16458, 10, -4 }, { -7284, 10, -4 }, { 15552, 10, -4 }, { 1241, 10, -4 }, { 15996, 10, -4 }, { 3519, 10, -4 }, { -1119, 10, -3 }, { 375, 10, -3 }, { -11013, 10, -4 }, { 14545, 10, -4 }, { 16548, 10, -4 }, { 5469, 10, -4 }, { 1431, 10, -3 }, { 15076, 10, -4 }, { -1878, 10, -4 }, { 10303, 10, -4 }, { -6387, 10, -4 }, { 2058, 10, -3 }, { -1999, 10, -3 }, { -2683, 10, -3 }, { -1066, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03EC49FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48108, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45673, 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 { "10 15 17846484960155580418", "10411042 1 18194964269979111795", "10595046 47 18261396676276024700", "10680689 15 17989487424434989775", "10912923 1 17967818254044572668", "11056379 131 18411710884781028687", "11315181 36 18187080672163813856", "11370993 144 16558206924869413423", "11545043 162 18201998833055191594", "12107183 9 17540246550061055968", "12236239 1 17821731619544014712", "12390115 104 17842852027508976353", "12403259 415 17418097616028352308", "12523318 42 18342170089812277994", "12596602 18 18410002235807086272", "12616971 3 17458349611128706660", "13167823 11 18335701628920847010", "13583140 156 17846487115627951118", "13760787 5 16588030108631598134", "14844126 61 18410289242433187691", "15099037 37 18272374187187439503", "15188451 53 18335128830475586162", "15250474 111 18187357723309165434", "17349148 13 17749394784239450106", "17834072 33 18113903775436613436", "17844677 252 18342741849102196088", "18927931 339 18342177786694229271", "19489759 90 18412260610450913960", "200 152 17385723616428167862", "20511986 3 17895183381604909300", "20645477 56 18270966735100424473", "20645477 70 15502371210842949138", "21033648 29 16988267695439331176", "21033650 10 18120683274145155332", "21065201 7 18343305825568475742", "21426921 1 18410858750616650409", "21728266 224 18335415781308655027", "2303208 19 17489317386474710214", "23081809 10 17749112193019440462", "23402539 116 18333729121918368878", "23557571 272 18059026002995465925", "23559900 14 18056775242938198766", "268830 7 17240209828509321260", "34797466 226 18060430122642059484", "5104073 3 18342459287203503864", "542803 24 18187088325938141932", "573450 72 18261109651827086320", "67856867 119 18188493587645525644", "7495541 125 18342455984916789848", "90127 26 16343710880924066104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40238, 10, -2 }, { 1457, 10, -2 }, { 246, 10, -2 }, { 129, 10, -2 }, { 1414, 10, -2 }, { 26, 10, -2 }, { 19, 10, -2 }, { 376, 10, -2 }, { -256, 10, -2 }, { -678, 10, -2 }, { -27, 10, -2 }, { 204, 10, -2 }, { 1, 10, -1 }, { -91, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 823194, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2318, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 290, 226, 28, 40, 59, 155, 311, 276, 222, 191, 104, 143, 306, 131, 287, 213, 216, 148, 299, 51, 243, 315, 257, 95, 280, 186, 78, 48, 137, 132, 68, 118, 225, 313, 133, 206, 199, 167, 301, 269, 255, 245, 173, 272, 69, 219, 75, 53, 149, 230, 33, 165, 164, 135, 281, 214, 107, 101, 127, 262, 207, 153, 12, 179, 110, 305, 228, 168, 267, 161, 35, 142, 62, 8, 188, 294, 292, 113, 195, 298, 36, 45, 295, 6, 289, 322, 261, 232, 221, 172, 303, 300, 293, 139, 129, 134, 205, 163, 286, 73, 141, 109, 92, 54, 106, 150, 103, 178, 197, 4, 121, 314, 14, 284, 236, 175, 193, 239, 296, 304, 323, 194, 263, 2, 19, 285, 112, 184, 119, 318, 64, 260, 247, 227, 241, 23, 140, 130, 174, 217, 258, 100, 38, 185, 324, 220, 154, 16, 98, 319, 124, 82, 238, 180, 291, 328, 325, 122, 170, 237, 27, 126, 90, 102, 182, 256, 80, 11, 65, 125, 307, 56, 246, 273, 7, 248, 50, 201, 234, 25, 327, 136, 61, 271, 77, 268, 253, 196, 159, 49, 235, 71, 152, 84, 85, 31, 229, 24, 138, 94, 252, 320, 259, 279, 181, 162, 70, 17, 151, 270, 158, 309, 244, 115, 282, 283, 128, 209, 114, 183, 302, 249, 93, 5, 83, 187, 264, 30, 99, 310, 74, 326, 297, 29, 46, 86, 169, 37, 265, 274, 123, 321, 10, 266, 81, 160, 316, 189, 215, 210, 171, 105, 223, 32, 117, 76, 156, 15, 58, 21, 218, 63, 108, 177, 192, 198, 200, 60, 89, 275, 312, 308, 166, 202, 240, 13, 224, 250, 111, 204, 144, 254, 190, 288, 120, 96, 242, 97, 251, 277, 88, 116, 79, 22, 3, 231, 52, 233, 146, 39, 212, 47, 278, 208, 34, 66, 55, 67, 145, 91, 72, 211, 41, 157, 9, 87, 317, 147, 42, 18, 203, 57, 20, 176, 44, 26, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.27", "11 0.27", "12 0.33", "13 0.57", "14 0.57", "15 0.3", "16 0.12", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "29 0.36", "3 -0.57", "32 0.37", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "5 -0.9", "6 -0.73", "7 -0.55", "8 0.33", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 donor", "6 16 17 18 19 20 21 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 6 } } }