PC-Compounds ::= { { id { id cid 5283170 }, 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, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 3, 14, 24, 55, 56, 24, 6, 7, 25, 26, 8, 27, 28, 11, 29, 30, 12, 31, 32, 10, 15, 33, 34, 17, 35, 36, 18, 37, 38, 39, 40, 14, 16, 41, 42, 20, 43, 16, 44, 45, 24, 46, 47, 19, 48, 21, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 20, bottom 13, below 43, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 7, lbottom 37, right 18, rtop 19, rbottom 48, parity same, type planar }, planar { left 15, ltop 9, lbottom 44, right 16, rtop 13, rbottom 45, parity same, type planar }, planar { left 20, ltop 14, lbottom 51, right 22, rtop 53, rbottom 23, parity opposite, type planar }, planar { left 21, ltop 19, lbottom 52, right 23, rtop 22, rbottom 54, 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 { { -8288, 10, -4 }, { 69755, 10, -4 }, { -313, 10, -3 }, { 70173, 10, -4 }, { -36286, 10, -4 }, { -24368, 10, -4 }, { -32092, 10, -4 }, { -28961, 10, -4 }, { 28634, 10, -4 }, { 43015, 10, -4 }, { -43799, 10, -4 }, { -17122, 10, -4 }, { 13824, 10, -4 }, { 407, 10, -4 }, { 19297, 10, -4 }, { 12695, 10, -4 }, { 49977, 10, -4 }, { -49711, 10, -4 }, { -45374, 10, -4 }, { -5955, 10, -4 }, { -35498, 10, -4 }, { -18015, 10, -4 }, { -23444, 10, -4 }, { 64266, 10, -4 }, { -4229, 10, -3 }, { -42762, 10, -4 }, { -17837, 10, -4 }, { -18464, 10, -4 }, { -25406, 10, -4 }, { -26089, 10, -4 }, { -35067, 10, -4 }, { -35252, 10, -4 }, { 24929, 10, -4 }, { 28681, 10, -4 }, { 48879, 10, -4 }, { 43168, 10, -4 }, { -47669, 10, -4 }, { -10956, 10, -4 }, { -20614, 10, -4 }, { -10817, 10, -4 }, { 17898, 10, -4 }, { 21047, 10, -4 }, { 2272, 10, -4 }, { 18034, 10, -4 }, { 6289, 10, -4 }, { 50021, 10, -4 }, { 4459, 10, -3 }, { -58082, 10, -4 }, { -54411, 10, -4 }, { -42289, 10, -4 }, { 22, 10, -4 }, { -38654, 10, -4 }, { -23873, 10, -4 }, { -17439, 10, -4 }, { 79009, 10, -4 }, { 393, 10, -4 } }, y { { 6784, 10, -4 }, { 8361, 10, -4 }, { 15248, 10, -4 }, { -1715, 10, -4 }, { 16478, 10, -4 }, { 24815, 10, -4 }, { 3449, 10, -4 }, { 37819, 10, -4 }, { -14619, 10, -4 }, { -10301, 10, -4 }, { -4811, 10, -4 }, { 46267, 10, -4 }, { -507, 10, -4 }, { -4507, 10, -4 }, { -3081, 10, -4 }, { 3212, 10, -4 }, { -2442, 10, -4 }, { -14097, 10, -4 }, { -17389, 10, -4 }, { -16359, 10, -4 }, { -28708, 10, -4 }, { -16586, 10, -4 }, { -28416, 10, -4 }, { 1105, 10, -4 }, { 22461, 10, -4 }, { 14256, 10, -4 }, { 2709, 10, -3 }, { 18951, 10, -4 }, { -2284, 10, -4 }, { 5846, 10, -4 }, { 43613, 10, -4 }, { 35565, 10, -4 }, { -2134, 10, -3 }, { -20729, 10, -4 }, { -19334, 10, -4 }, { -4383, 10, -4 }, { -3008, 10, -4 }, { 40862, 10, -4 }, { 55504, 10, -4 }, { 48978, 10, -4 }, { 8274, 10, -4 }, { -8518, 10, -4 }, { -7591, 10, -4 }, { 401, 10, -4 }, { 11606, 10, -4 }, { -8407, 10, -4 }, { 6911, 10, -4 }, { -19692, 10, -4 }, { -20516, 10, -4 }, { -833, 10, -3 }, { -25465, 10, -4 }, { -38189, 10, -4 }, { -7483, 10, -4 }, { -37473, 10, -4 }, { 10948, 10, -4 }, { 2216, 10, -3 } }, z { { 24066, 10, -4 }, { -19402, 10, -4 }, { 34677, 10, -4 }, { 993, 10, -4 }, { -12675, 10, -4 }, { -7859, 10, -4 }, { -19569, 10, -4 }, { -1264, 10, -4 }, { -4661, 10, -4 }, { -1504, 10, -4 }, { -24048, 10, -4 }, { 3175, 10, -4 }, { 17436, 10, -4 }, { 23796, 10, -4 }, { -6942, 10, -4 }, { 2892, 10, -4 }, { -12637, 10, -4 }, { -16382, 10, -4 }, { -2393, 10, -4 }, { 16963, 10, -4 }, { -116, 10, -3 }, { 11069, 10, -4 }, { 4753, 10, -4 }, { -9325, 10, -4 }, { -1965, 10, -3 }, { -4105, 10, -4 }, { -1637, 10, -3 }, { -725, 10, -4 }, { -13089, 10, -4 }, { -28441, 10, -4 }, { -8286, 10, -4 }, { 7425, 10, -4 }, { 3153, 10, -4 }, { -13783, 10, -4 }, { 627, 10, -4 }, { 7739, 10, -4 }, { -3404, 10, -3 }, { 10429, 10, -4 }, { 7895, 10, -4 }, { -5353, 10, -4 }, { 22601, 10, -4 }, { 19241, 10, -4 }, { 34178, 10, -4 }, { -17158, 10, -4 }, { 326, 10, -4 }, { -2183, 10, -3 }, { -1451, 10, -3 }, { -20478, 10, -4 }, { 3026, 10, -4 }, { 2849, 10, -4 }, { 17044, 10, -4 }, { -5494, 10, -4 }, { 11108, 10, -4 }, { 4872, 10, -4 }, { -17426, 10, -4 }, { 28814, 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 "00509D6200000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 145275, 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 { 30504, 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 { "10291535 26 18186811287266905338", "10577160 103 18266454490126172568", "12788726 201 18334288764831654411", "13947920 24 18335137621978060206", "14713325 29 18334867091042574643", "15003188 33 18261388889316506158", "15183329 4 17312814975443996458", "328310 18 17676212385437331430", "3610482 184 18262813851900752508", "437795 83 18189352306833526324", "444769 64 15140951834798983138", "5283173 99 18410291385499957504", "53917941 68 16515402988839759118", "6299153 45 16588566636146967130" } }, { 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 }, { 136, 10, -1 }, { 401, 10, -2 }, { 262, 10, -2 }, { 2768, 10, -2 }, { 485, 10, -2 }, { 158, 10, -2 }, { -151, 10, -2 }, { -1153, 10, -2 }, { -688, 10, -2 }, { 79, 10, -2 }, { -68, 10, -2 }, { 34, 10, -2 }, { -53, 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 { 891004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2883, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 90, 61, 105, 74, 11, 66, 25, 1, 28, 33, 22, 72, 110, 26, 31, 68, 91, 73, 53, 109, 92, 44, 65, 5, 57, 43, 48, 97, 27, 14, 102, 54, 24, 13, 42, 12, 58, 18, 81, 36, 104, 59, 30, 107, 106, 49, 93, 15, 55, 63, 2, 89, 16, 77, 69, 100, 38, 40, 52, 86, 41, 35, 103, 10, 4, 98, 111, 96, 78, 101, 87, 39, 17, 95, 71, 80, 79, 56, 51, 64, 70, 34, 37, 50, 29, 20, 108, 82, 45, 67, 94, 6, 19, 88, 8, 84, 75, 47, 85, 32, 23, 60, 83, 76, 3, 99, 21, 62, 112, 9, 46 } } } } }, 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 -0.28", "11 -0.29", "13 0.14", "14 0.42", "15 -0.29", "16 -0.29", "17 0.06", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.66", "3 -0.4", "37 0.15", "4 -0.57", "44 0.15", "45 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "56 0.4", "7 0.14", "9 0.14" } }, { 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 { 15, 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 { "6", "1 12 hydrophobe", "1 2 acceptor", "1 4 acceptor", "3 2 4 24 anion", "4 9 10 15 17 hydrophobe", "5 5 6 7 8 11 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }