PC-Compounds ::= { { id { id cid 52921898 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 7, 32, 24, 56, 24, 6, 7, 25, 8, 26, 10, 27, 9, 28, 29, 11, 30, 12, 31, 13, 33, 15, 34, 14, 35, 36, 16, 37, 38, 18, 39, 40, 17, 41, 42, 19, 43, 44, 20, 45, 46, 47, 48, 21, 49, 22, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 10, below 27, parity any, type tetrahedral }, planar { left 9, ltop 8, lbottom 30, right 11, rtop 13, rbottom 33, parity same, type planar }, planar { left 10, ltop 7, lbottom 31, right 12, rtop 15, rbottom 34, parity same, type planar }, planar { left 18, ltop 15, lbottom 45, right 20, rtop 21, rbottom 49, parity same, type planar } }, 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 }, conformers { { x { { 5925, 10, -4 }, { 36678, 10, -4 }, { 10356, 10, -4 }, { -633, 10, -3 }, { 15273, 10, -4 }, { 2161, 10, -4 }, { 2803, 10, -3 }, { -9261, 10, -4 }, { -10407, 10, -4 }, { 35543, 10, -4 }, { -17913, 10, -4 }, { 38857, 10, -4 }, { -26171, 10, -4 }, { -40663, 10, -4 }, { 35447, 10, -4 }, { -49046, 10, -4 }, { -63487, 10, -4 }, { 34804, 10, -4 }, { -71962, 10, -4 }, { 23931, 10, -4 }, { 9761, 10, -4 }, { 3652, 10, -4 }, { 10848, 10, -4 }, { 3973, 10, -4 }, { 16655, 10, -4 }, { 1924, 10, -4 }, { 25826, 10, -4 }, { -8599, 10, -4 }, { -18494, 10, -4 }, { -4738, 10, -4 }, { 38615, 10, -4 }, { 31966, 10, -4 }, { -18253, 10, -4 }, { 44687, 10, -4 }, { -21625, 10, -4 }, { -2617, 10, -3 }, { -45315, 10, -4 }, { -40813, 10, -4 }, { 43234, 10, -4 }, { 25985, 10, -4 }, { -48898, 10, -4 }, { -44582, 10, -4 }, { -67901, 10, -4 }, { -63691, 10, -4 }, { 44332, 10, -4 }, { -72237, 10, -4 }, { -67995, 10, -4 }, { -82239, 10, -4 }, { 25431, 10, -4 }, { 8935, 10, -4 }, { 3781, 10, -4 }, { -6903, 10, -4 }, { 3779, 10, -4 }, { 21165, 10, -4 }, { 10931, 10, -4 }, { 575, 10, -3 } }, y { { -3614, 10, -3 }, { -3639, 10, -3 }, { 36363, 10, -4 }, { 41611, 10, -4 }, { -27569, 10, -4 }, { -22393, 10, -4 }, { -25165, 10, -4 }, { -20121, 10, -4 }, { -6059, 10, -4 }, { -12941, 10, -4 }, { 3539, 10, -4 }, { -2823, 10, -4 }, { 1517, 10, -4 }, { -2387, 10, -4 }, { -2493, 10, -4 }, { -4674, 10, -4 }, { -8263, 10, -4 }, { 1158, 10, -3 }, { -1014, 10, -3 }, { 19351, 10, -4 }, { 1596, 10, -3 }, { 25948, 10, -4 }, { 26163, 10, -4 }, { 35526, 10, -4 }, { -28946, 10, -4 }, { -16292, 10, -4 }, { -25016, 10, -4 }, { -26825, 10, -4 }, { -23139, 10, -4 }, { -3701, 10, -4 }, { -12437, 10, -4 }, { -44266, 10, -4 }, { 13336, 10, -4 }, { 5371, 10, -4 }, { -5863, 10, -4 }, { 10916, 10, -4 }, { 5497, 10, -4 }, { -11516, 10, -4 }, { -7793, 10, -4 }, { -747, 10, -3 }, { 4397, 10, -4 }, { -12719, 10, -4 }, { -345, 10, -4 }, { -17484, 10, -4 }, { 15874, 10, -4 }, { -969, 10, -4 }, { -182, 10, -2 }, { -12714, 10, -4 }, { 29321, 10, -4 }, { 5885, 10, -4 }, { 16019, 10, -4 }, { 23418, 10, -4 }, { 3601, 10, -3 }, { 29624, 10, -4 }, { 16147, 10, -4 }, { 42413, 10, -4 } }, z { { 2328, 10, -4 }, { 3241, 10, -4 }, { 25249, 10, -4 }, { 10731, 10, -4 }, { 9007, 10, -4 }, { 3851, 10, -4 }, { 145, 10, -3 }, { 13001, 10, -4 }, { 18365, 10, -4 }, { 5901, 10, -4 }, { 12762, 10, -4 }, { -2262, 10, -4 }, { 387, 10, -4 }, { 3452, 10, -4 }, { -1687, 10, -3 }, { -9165, 10, -4 }, { -5643, 10, -4 }, { -22043, 10, -4 }, { -18126, 10, -4 }, { -23272, 10, -4 }, { -19623, 10, -4 }, { -9743, 10, -4 }, { 3713, 10, -4 }, { 1331, 10, -3 }, { 19652, 10, -4 }, { -5075, 10, -4 }, { -9244, 10, -4 }, { 21678, 10, -4 }, { 7928, 10, -4 }, { 27333, 10, -4 }, { 16319, 10, -4 }, { 18, 10, -4 }, { 17444, 10, -4 }, { 1883, 10, -4 }, { -6314, 10, -4 }, { -5263, 10, -4 }, { 951, 10, -3 }, { 9539, 10, -4 }, { -22488, 10, -4 }, { -19125, 10, -4 }, { -15327, 10, -4 }, { -15132, 10, -4 }, { 52, 10, -3 }, { 282, 10, -4 }, { -25113, 10, -4 }, { -24098, 10, -4 }, { -24382, 10, -4 }, { -15379, 10, -4 }, { -2739, 10, -3 }, { -15433, 10, -4 }, { -28815, 10, -4 }, { -8313, 10, -4 }, { -14139, 10, -4 }, { 2492, 10, -4 }, { 8131, 10, -4 }, { 31446, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327862A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 143812, 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 { 4573, 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 { "10816530 23 17246965434130205685", "11408170 132 18263623175344744655", "14068700 675 18338798901994971508", "14114206 34 17692021189175884973", "14251757 17 17313660447781081669", "21315764 21 17822867492454843085", "3380486 77 17313936412304228618", "463206 1 18411420635281292199", "513532 50 18059291066944160868", "59682541 52 18261942021501645175", "6669772 16 18054498386227402665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1051, 10, -2 }, { 505, 10, -2 }, { 225, 10, -2 }, { 2379, 10, -2 }, { 144, 10, -2 }, { 26, 10, -2 }, { -511, 10, -2 }, { 771, 10, -2 }, { -489, 10, -2 }, { -255, 10, -2 }, { -51, 10, -2 }, { 192, 10, -2 }, { -127, 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 { 903178, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 286, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 157, 55, 198, 132, 255, 74, 214, 220, 269, 104, 97, 142, 232, 103, 257, 125, 44, 252, 229, 272, 122, 83, 282, 35, 32, 247, 175, 111, 145, 93, 31, 105, 66, 24, 8, 149, 184, 189, 90, 61, 190, 34, 266, 207, 121, 78, 230, 233, 141, 57, 204, 2, 9, 267, 99, 262, 295, 150, 116, 144, 120, 254, 110, 16, 37, 258, 12, 140, 124, 67, 148, 231, 165, 128, 182, 274, 101, 170, 53, 43, 161, 115, 208, 82, 195, 155, 3, 197, 54, 119, 112, 147, 187, 160, 156, 244, 134, 137, 136, 86, 151, 10, 89, 196, 278, 139, 238, 288, 80, 287, 26, 98, 240, 193, 296, 131, 23, 158, 153, 95, 62, 102, 185, 28, 163, 294, 246, 46, 223, 109, 245, 20, 265, 146, 248, 7, 221, 228, 152, 96, 284, 22, 63, 176, 169, 15, 259, 88, 100, 123, 4, 297, 5, 94, 275, 210, 68, 276, 108, 226, 19, 256, 172, 92, 52, 65, 13, 77, 280, 118, 117, 143, 249, 178, 51, 114, 180, 79, 293, 159, 173, 18, 30, 6, 227, 264, 58, 260, 283, 289, 235, 69, 199, 72, 127, 222, 281, 129, 48, 202, 36, 242, 49, 181, 39, 113, 200, 236, 273, 216, 219, 14, 212, 47, 279, 85, 292, 75, 27, 84, 188, 179, 186, 261, 29, 130, 253, 218, 25, 21, 263, 50, 17, 237, 126, 41, 225, 135, 168, 71, 81, 138, 209, 243, 56, 106, 167, 217, 76, 42, 205, 171, 154, 277, 191, 251, 38, 33, 291, 215, 87, 211, 224, 164, 206, 234, 203, 73, 183, 239, 213, 64, 60, 270, 91, 166, 45, 192, 162, 70, 40, 59, 290, 268, 250, 133, 177, 107, 271, 201, 285, 174, 11, 194, 286, 241 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "15 0.28", "18 -0.29", "2 -0.68", "20 -0.29", "21 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "4 -0.57", "45 0.15", "49 0.15", "5 -0.05", "56 0.5", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { 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 { 146, 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 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 20 21 22 23 hydrophobe", "5 11 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }