PC-Compounds ::= { { id { id cid 57399558 }, 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 }, element { cl, s, 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, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 33, 23, 26, 19, 25, 55, 25, 11, 14, 16, 15, 19, 47, 24, 26, 10, 11, 15, 34, 12, 35, 36, 37, 38, 13, 39, 40, 14, 41, 42, 43, 44, 45, 46, 17, 18, 20, 48, 21, 49, 23, 22, 25, 22, 50, 51, 24, 27, 28, 52, 53, 54, 29, 30, 31, 56, 32, 57, 33, 58, 33, 59 }, order { single, single, single, double, single, single, double, 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, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 15, below 34, 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 }, conformers { { x { { 72603, 10, -4 }, { 953, 10, -3 }, { -17112, 10, -4 }, { 1871, 10, -4 }, { 17691, 10, -4 }, { -33481, 10, -4 }, { -19488, 10, -4 }, { 25218, 10, -4 }, { -40608, 10, -4 }, { -55894, 10, -4 }, { -34893, 10, -4 }, { -61976, 10, -4 }, { -58412, 10, -4 }, { -44461, 10, -4 }, { -33701, 10, -4 }, { -21523, 10, -4 }, { -1339, 10, -3 }, { -17762, 10, -4 }, { -12178, 10, -4 }, { -1496, 10, -4 }, { -5867, 10, -4 }, { 2266, 10, -4 }, { 2499, 10, -4 }, { 12345, 10, -4 }, { 6989, 10, -4 }, { 24937, 10, -4 }, { 10326, 10, -4 }, { 36496, 10, -4 }, { 34906, 10, -4 }, { 49252, 10, -4 }, { 4607, 10, -3 }, { 60417, 10, -4 }, { 58826, 10, -4 }, { -3836, 10, -3 }, { -60123, 10, -4 }, { -59237, 10, -4 }, { -40967, 10, -4 }, { -25224, 10, -4 }, { -72888, 10, -4 }, { -59264, 10, -4 }, { -65597, 10, -4 }, { -59781, 10, -4 }, { -44458, 10, -4 }, { -429, 10, -2 }, { -36113, 10, -4 }, { -3692, 10, -3 }, { -14554, 10, -4 }, { -16528, 10, -4 }, { -23694, 10, -4 }, { -2907, 10, -4 }, { 11507, 10, -4 }, { 5855, 10, -4 }, { 19844, 10, -4 }, { 3794, 10, -4 }, { 7667, 10, -4 }, { 25306, 10, -4 }, { 50742, 10, -4 }, { 44691, 10, -4 }, { 70297, 10, -4 } }, y { { -17357, 10, -4 }, { 11345, 10, -4 }, { 3845, 10, -3 }, { -23947, 10, -4 }, { -35853, 10, -4 }, { -1128, 10, -3 }, { 17556, 10, -4 }, { 29258, 10, -4 }, { 12152, 10, -4 }, { 12258, 10, -4 }, { -1429, 10, -4 }, { 3314, 10, -4 }, { -11425, 10, -4 }, { -14828, 10, -4 }, { 17921, 10, -4 }, { -18514, 10, -4 }, { -20466, 10, -4 }, { -23745, 10, -4 }, { 28012, 10, -4 }, { -27653, 10, -4 }, { -30933, 10, -4 }, { -32886, 10, -4 }, { 25979, 10, -4 }, { 34243, 10, -4 }, { -29682, 10, -4 }, { 17257, 10, -4 }, { 47721, 10, -4 }, { 8864, 10, -4 }, { -4883, 10, -4 }, { 14501, 10, -4 }, { -12992, 10, -4 }, { 6392, 10, -4 }, { -7353, 10, -4 }, { 19025, 10, -4 }, { 9446, 10, -4 }, { 22554, 10, -4 }, { -5704, 10, -4 }, { 977, 10, -4 }, { 428, 10, -3 }, { 689, 10, -3 }, { -17131, 10, -4 }, { -1474, 10, -3 }, { -25708, 10, -4 }, { -10203, 10, -4 }, { 12311, 10, -4 }, { 28273, 10, -4 }, { 9263, 10, -4 }, { -1689, 10, -3 }, { -22271, 10, -4 }, { -3496, 10, -3 }, { -38489, 10, -4 }, { 54446, 10, -4 }, { 52117, 10, -4 }, { 47284, 10, -4 }, { -25369, 10, -4 }, { -9929, 10, -4 }, { 25191, 10, -4 }, { -23697, 10, -4 }, { 10922, 10, -4 } }, z { { 9187, 10, -4 }, { 5202, 10, -4 }, { -3445, 10, -4 }, { -29789, 10, -4 }, { -18624, 10, -4 }, { 182, 10, -3 }, { 6374, 10, -4 }, { -4858, 10, -4 }, { -4511, 10, -4 }, { -3441, 10, -4 }, { -8918, 10, -4 }, { 7262, 10, -4 }, { 5712, 10, -4 }, { 10849, 10, -4 }, { 7859, 10, -4 }, { 3038, 10, -4 }, { -8124, 10, -4 }, { 15409, 10, -4 }, { 748, 10, -4 }, { -6915, 10, -4 }, { 16617, 10, -4 }, { 5455, 10, -4 }, { -326, 10, -4 }, { -532, 10, -3 }, { -18553, 10, -4 }, { 496, 10, -4 }, { -11032, 10, -4 }, { 2604, 10, -4 }, { 4357, 10, -4 }, { 2884, 10, -4 }, { 6392, 10, -4 }, { 4919, 10, -4 }, { 6674, 10, -4 }, { -12817, 10, -4 }, { -13178, 10, -4 }, { -1615, 10, -4 }, { -16994, 10, -4 }, { -13492, 10, -4 }, { 6576, 10, -4 }, { 17261, 10, -4 }, { 11742, 10, -4 }, { -4646, 10, -4 }, { 12389, 10, -4 }, { 20669, 10, -4 }, { 16927, 10, -4 }, { 9476, 10, -4 }, { 9549, 10, -4 }, { -17875, 10, -4 }, { 24385, 10, -4 }, { 2626, 10, -3 }, { 661, 10, -3 }, { -3644, 10, -4 }, { -14192, 10, -4 }, { -19804, 10, -4 }, { -37575, 10, -4 }, { 3985, 10, -4 }, { 1572, 10, -4 }, { 7685, 10, -4 }, { 5122, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD9060000001A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 926632, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10939801 23 18338795723898910320", "1100329 8 18335983176627015857", "12107698 1 18336543944795300531", "12422481 6 18270976634614712603", "12788726 201 17986976187412856345", "12838863 1 18340753901861782447", "13402501 40 18411138021747526659", "14117953 113 18337952290262406589", "14279260 333 18041829620728129178", "14394314 77 18263924349760056961", "14647877 51 17910396078916963598", "14725015 67 18408599271274748721", "15274700 242 17969760000575206202", "15320467 1 18335137587760668898", "15403338 16 17822841013971121899", "15961568 22 18338797810372073879", "16087824 20 18335137557554070208", "16110190 28 18337950207598718032", "16112460 7 18341902908645341648", "17627616 140 17825098208379652266", "17974551 9 17752773703551452442", "20028762 73 18343863324939275837", "20721686 56 18339643322071674883", "20764821 26 18049759284573125156", "21033648 29 17917135221837882010", "21133410 38 17844255008730260313", "22113638 7 18340481287259717356", "229767 44 18342451560979122802", "23559900 14 18337102487965005449", "238918 7 18129942278710864958", "3298306 158 18410293631947415973", "3383291 50 18335697269107432442", "338550 245 18261957448143398444", "373842 8 18338518543346313042", "392239 28 18336839645267918747", "4093350 32 16772965692607426423", "5171179 24 17769668498829732622", "5265222 85 18269000958523293588", "6138700 20 18408602552671915403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65229, 10, -2 }, { 134, 10, -1 }, { 554, 10, -2 }, { 147, 10, -2 }, { 724, 10, -2 }, { 256, 10, -2 }, { -84, 10, -2 }, { -176, 10, -2 }, { 469, 10, -2 }, { 85, 10, -2 }, { -16, 10, -1 }, { -9, 10, -2 }, { -152, 10, -2 }, { 17, 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 { 1381419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3656, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 26, 228, 107, 241, 43, 96, 160, 130, 91, 289, 61, 159, 207, 204, 203, 211, 116, 55, 244, 277, 120, 137, 262, 190, 118, 63, 94, 119, 240, 307, 237, 109, 97, 9, 87, 73, 10, 201, 300, 155, 195, 113, 242, 270, 36, 198, 126, 226, 69, 122, 295, 219, 18, 49, 214, 35, 170, 249, 287, 199, 264, 70, 93, 123, 163, 83, 64, 273, 8, 286, 23, 259, 74, 88, 52, 168, 161, 274, 223, 166, 238, 180, 7, 267, 251, 261, 158, 189, 255, 275, 162, 139, 42, 100, 185, 65, 60, 44, 11, 194, 149, 89, 205, 308, 31, 51, 193, 37, 280, 101, 45, 72, 210, 150, 293, 78, 81, 306, 167, 246, 169, 134, 288, 260, 99, 258, 176, 297, 48, 290, 110, 12, 54, 248, 220, 62, 103, 225, 111, 266, 294, 197, 196, 24, 291, 276, 32, 227, 283, 250, 112, 108, 216, 146, 202, 222, 98, 53, 22, 184, 39, 269, 145, 172, 265, 3, 46, 106, 183, 200, 230, 247, 305, 234, 114, 309, 151, 284, 236, 90, 191, 296, 58, 68, 278, 215, 157, 279, 192, 95, 257, 233, 299, 243, 213, 115, 67, 148, 40, 178, 66, 263, 141, 125, 292, 175, 127, 132, 212, 312, 136, 304, 34, 56, 80, 268, 135, 252, 156, 25, 142, 165, 253, 272, 131, 117, 129, 177, 4, 147, 1, 217, 235, 104, 15, 85, 47, 206, 6, 209, 282, 29, 232, 301, 239, 144, 229, 181, 16, 59, 152, 143, 41, 218, 187, 224, 105, 13, 121, 76, 140, 153, 231, 271, 77, 311, 71, 208, 302, 179, 182, 164, 256, 21, 281, 30, 17, 138, 298, 50, 124, 303, 84, 14, 28, 79, 188, 173, 92, 133, 5, 27, 19, 2, 186, 86, 221, 154, 245, 57, 285, 82, 75, 310, 254, 38, 102, 20, 33, 171, 128, 174 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "11 0.37", "14 0.37", "15 0.3", "16 0.1", "17 -0.15", "18 -0.15", "19 0.71", "2 -0.08", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.05", "24 0.05", "25 0.63", "26 0.33", "27 0.18", "28 0.05", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.18", "4 -0.65", "47 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "55 0.5", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.84", "7 -0.73", "8 -0.57" } }, { 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 { 84, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 4 5 25 anion", "5 2 8 23 24 26 rings", "6 16 17 18 20 21 22 rings", "6 28 29 30 31 32 33 rings", "7 6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 2 } } }