PC-Compounds ::= { { id { id cid 9648162 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30 }, aid2 { 3, 4, 10, 21, 22, 28, 31, 12, 12, 13, 22, 32, 11, 14, 16, 16, 27, 31, 17, 18, 19, 15, 33, 34, 22, 35, 36, 20, 37, 38, 39, 40, 41, 42, 43, 44, 45, 21, 23, 24, 25, 46, 26, 47, 26, 48, 49, 28, 50, 29, 30, 51, 31, 52 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, 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, double, single, single, single, single, double, single, single, double, single } }, stereo { planar { left 11, ltop -1, lbottom 9, right 27, rtop 50, rbottom 28, parity opposite, 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 }, conformers { { x { { 449, 10, -2 }, { 11331, 10, -4 }, { 53348, 10, -4 }, { 50362, 10, -4 }, { -27552, 10, -4 }, { -59012, 10, -4 }, { -4471, 10, -3 }, { -6373, 10, -4 }, { 9428, 10, -4 }, { 32954, 10, -4 }, { -2935, 10, -4 }, { -47936, 10, -4 }, { -16328, 10, -4 }, { 9398, 10, -4 }, { 14956, 10, -4 }, { 21154, 10, -4 }, { -18094, 10, -4 }, { -11681, 10, -4 }, { -29644, 10, -4 }, { 21244, 10, -4 }, { 34217, 10, -4 }, { 6731, 10, -4 }, { 10766, 10, -4 }, { 37553, 10, -4 }, { 13786, 10, -4 }, { 27057, 10, -4 }, { -7756, 10, -4 }, { -20781, 10, -4 }, { -27527, 10, -4 }, { -39662, 10, -4 }, { -39194, 10, -4 }, { -9035, 10, -4 }, { -654, 10, -4 }, { 15655, 10, -4 }, { 25331, 10, -4 }, { 14978, 10, -4 }, { -20518, 10, -4 }, { -2628, 10, -3 }, { -9183, 10, -4 }, { -2776, 10, -4 }, { -9367, 10, -4 }, { -19516, 10, -4 }, { -28649, 10, -4 }, { -37467, 10, -4 }, { -33104, 10, -4 }, { 444, 10, -4 }, { 47782, 10, -4 }, { 5794, 10, -4 }, { 29115, 10, -4 }, { -209, 10, -3 }, { -24324, 10, -4 }, { -47709, 10, -4 } }, y { { 7294, 10, -4 }, { -28792, 10, -4 }, { -2856, 10, -4 }, { 18885, 10, -4 }, { 1163, 10, -3 }, { 20354, 10, -4 }, { 4745, 10, -4 }, { -32544, 10, -4 }, { -2726, 10, -4 }, { 376, 10, -4 }, { 1519, 10, -4 }, { 1442, 10, -3 }, { -35763, 10, -4 }, { -14776, 10, -4 }, { -26414, 10, -4 }, { 1956, 10, -4 }, { -23815, 10, -4 }, { -48012, 10, -4 }, { -3883, 10, -3 }, { 9429, 10, -4 }, { 13073, 10, -4 }, { -29304, 10, -4 }, { 12869, 10, -4 }, { 20152, 10, -4 }, { 20076, 10, -4 }, { 2368, 10, -3 }, { 11592, 10, -4 }, { 17242, 10, -4 }, { 27506, 10, -4 }, { 28451, 10, -4 }, { 1858, 10, -3 }, { -33252, 10, -4 }, { -16961, 10, -4 }, { -13239, 10, -4 }, { -24759, 10, -4 }, { -35466, 10, -4 }, { -14704, 10, -4 }, { -25625, 10, -4 }, { -21694, 10, -4 }, { -46093, 10, -4 }, { -564, 10, -2 }, { -51351, 10, -4 }, { -47291, 10, -4 }, { -41312, 10, -4 }, { -3024, 10, -3 }, { 10134, 10, -4 }, { 22882, 10, -4 }, { 22877, 10, -4 }, { 2926, 10, -3 }, { 16303, 10, -4 }, { 33643, 10, -4 }, { 35484, 10, -4 } }, z { { -4921, 10, -4 }, { 10081, 10, -4 }, { 1031, 10, -4 }, { -11677, 10, -4 }, { -3195, 10, -4 }, { 9274, 10, -4 }, { 15244, 10, -4 }, { -4489, 10, -4 }, { -13741, 10, -4 }, { -13951, 10, -4 }, { -9928, 10, -4 }, { 7745, 10, -4 }, { 5476, 10, -4 }, { -21815, 10, -4 }, { -13722, 10, -4 }, { -8484, 10, -4 }, { 14918, 10, -4 }, { 13423, 10, -4 }, { -1472, 10, -4 }, { 4276, 10, -4 }, { 7477, 10, -4 }, { -1293, 10, -4 }, { 12602, 10, -4 }, { 18799, 10, -4 }, { 2422, 10, -3 }, { 27285, 10, -4 }, { -16484, 10, -4 }, { -13372, 10, -4 }, { -19105, 10, -4 }, { -11884, 10, -4 }, { -2316, 10, -4 }, { -14265, 10, -4 }, { -25616, 10, -4 }, { -30692, 10, -4 }, { -10634, 10, -4 }, { -19917, 10, -4 }, { 9328, 10, -4 }, { 21983, 10, -4 }, { 209, 10, -2 }, { 19481, 10, -4 }, { 6752, 10, -4 }, { 20328, 10, -4 }, { -837, 10, -3 }, { 5786, 10, -4 }, { -7341, 10, -4 }, { 11022, 10, -4 }, { 21084, 10, -4 }, { 31036, 10, -4 }, { 36382, 10, -4 }, { -24723, 10, -4 }, { -27402, 10, -4 }, { -13505, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0093382200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 719919, 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 { 71227, 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 { "10074138 170 18188759690538190331", "10165383 225 18338527364824049597", "10305334 12 16474513259414513330", "10906281 52 17346308350468537288", "1100329 8 18120925119263947022", "11070050 100 18340768135467453289", "12160290 23 17903883941885356814", "12522641 24 17910113505067305761", "12597179 24 18413108346574159703", "12788726 201 17681264783412040966", "13692114 37 18270942627444042487", "15295992 7 17988354970782865996", "15338160 23 18120652702446974004", "15629462 23 17200823024278965886", "20600515 1 17102817260446559015", "21033648 29 18338222783103212661", "23559900 14 17681274352620860909", "24893989 43 15440248885705624465", "25222932 49 15938699279348972193", "3052486 1 18115029743794121943", "3380486 77 15239480883913343724", "35225 105 17693047093927610547", "4058900 60 18267873774226056868", "469060 322 18115012100769889405", "495365 180 17902213539136820085", "508706 21 18268712877633342587", "5265222 85 18189073000709343478", "552612 73 17983865768113180032", "563151 248 17676478455020583272", "653340 110 18338514261311313579", "81228 2 17834082592899686628", "9777508 108 18411697733485738239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58169, 10, -2 }, { 92, 10, -1 }, { 548, 10, -2 }, { 232, 10, -2 }, { 88, 10, -2 }, { 665, 10, -2 }, { 56, 10, -2 }, { -815, 10, -2 }, { 145, 10, -2 }, { 582, 10, -2 }, { 116, 10, -2 }, { -83, 10, -2 }, { -103, 10, -2 }, { 25, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1234936, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 328, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 114, 147, 79, 144, 191, 164, 217, 232, 66, 238, 35, 253, 90, 186, 221, 84, 195, 254, 255, 178, 234, 97, 215, 70, 89, 18, 248, 14, 65, 204, 154, 240, 244, 111, 76, 163, 34, 127, 175, 3, 130, 225, 32, 37, 166, 24, 115, 68, 112, 47, 251, 38, 48, 113, 250, 82, 173, 236, 131, 176, 67, 179, 31, 26, 182, 74, 64, 55, 237, 146, 233, 194, 162, 139, 77, 252, 185, 246, 171, 21, 27, 156, 216, 210, 199, 22, 126, 165, 59, 143, 12, 56, 151, 167, 50, 158, 209, 108, 224, 105, 9, 80, 121, 192, 81, 203, 69, 88, 106, 137, 206, 60, 157, 214, 91, 177, 86, 207, 205, 116, 8, 189, 198, 11, 229, 169, 145, 117, 201, 230, 190, 243, 148, 109, 138, 45, 1, 223, 150, 249, 23, 85, 122, 19, 101, 15, 96, 208, 197, 218, 142, 187, 188, 110, 135, 99, 40, 180, 247, 153, 128, 62, 41, 242, 75, 6, 58, 184, 52, 94, 219, 140, 92, 100, 44, 118, 220, 226, 152, 132, 46, 196, 17, 119, 42, 71, 28, 73, 98, 2, 183, 239, 134, 213, 133, 181, 83, 174, 13, 103, 87, 102, 161, 57, 61, 160, 72, 193, 172, 202, 49, 211, 95, 141, 20, 123, 104, 78, 5, 200, 231, 155, 51, 149, 43, 125, 235, 170, 245, 54, 93, 29, 124, 7, 120, 39, 241, 53, 10, 136, 63, 30, 25, 107, 129, 33, 228, 168, 227, 16, 222, 36, 212, 159 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.5", "10 -0.64", "11 -0.49", "12 0.96", "13 0.3", "14 0.37", "15 0.06", "16 0.41", "2 -0.57", "20 0.09", "21 -0.01", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.47", "28 0.05", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.22", "32 0.37", "4 -0.65", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.28", "50 0.06", "51 0.15", "52 0.15", "6 -0.52", "7 -0.52", "8 -0.73", "9 -0.38" } }, { 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 { 9, 10, 0 } }, { 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 { "14", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "4 13 17 18 19 hydrophobe", "5 1 10 16 20 21 rings", "5 5 28 29 30 31 rings", "6 20 21 23 24 25 26 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }