PC-Compounds ::= { { id { id cid 60053067 }, 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 { o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 7, 39, 25, 59, 25, 5, 6, 26, 27, 7, 28, 29, 8, 30, 31, 10, 32, 9, 33, 34, 35, 36, 37, 11, 38, 12, 40, 13, 41, 14, 42, 18, 43, 44, 20, 21, 45, 46, 19, 24, 49, 50, 22, 23, 47, 48, 19, 51, 54, 25, 52, 53, 22, 55, 56, 24, 57, 58 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 10, bottom 5, below 32, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 38, right 11, rtop 40, rbottom 12, parity opposite, type planar }, planar { left 12, ltop 11, lbottom 41, right 13, rtop 14, rbottom 42, parity same, type planar }, planar { left 18, ltop 14, lbottom 51, right 19, rtop 16, rbottom 54, parity same, type planar }, planar { left 21, ltop 15, lbottom 55, right 22, rtop 17, rbottom 56, parity same, type planar }, planar { left 23, ltop 17, lbottom 57, right 24, rtop 16, rbottom 58, 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, 57, 58, 59 }, conformers { { x { { -28053, 10, -4 }, { -3311, 10, -4 }, { 11641, 10, -4 }, { -37328, 10, -4 }, { -22739, 10, -4 }, { -41132, 10, -4 }, { -19054, 10, -4 }, { -55768, 10, -4 }, { -58831, 10, -4 }, { -5057, 10, -4 }, { 5209, 10, -4 }, { 18355, 10, -4 }, { 28597, 10, -4 }, { 2765, 10, -3 }, { 1272, 10, -4 }, { 37051, 10, -4 }, { 9417, 10, -4 }, { 40947, 10, -4 }, { 4515, 10, -3 }, { -4702, 10, -4 }, { -5733, 10, -4 }, { -2102, 10, -4 }, { 21971, 10, -4 }, { 34312, 10, -4 }, { 2238, 10, -4 }, { -39189, 10, -4 }, { -44003, 10, -4 }, { -21147, 10, -4 }, { -16155, 10, -4 }, { -38718, 10, -4 }, { -34754, 10, -4 }, { -20987, 10, -4 }, { -58382, 10, -4 }, { -62192, 10, -4 }, { -56658, 10, -4 }, { -52851, 10, -4 }, { -69404, 10, -4 }, { -3315, 10, -4 }, { -2671, 10, -3 }, { 3396, 10, -4 }, { 19894, 10, -4 }, { 38018, 10, -4 }, { 24739, 10, -4 }, { 20043, 10, -4 }, { 265, 10, -4 }, { 12064, 10, -4 }, { 10475, 10, -4 }, { 6833, 10, -4 }, { 43232, 10, -4 }, { 28249, 10, -4 }, { 47568, 10, -4 }, { -3753, 10, -4 }, { -15325, 10, -4 }, { 55032, 10, -4 }, { -14291, 10, -4 }, { -7726, 10, -4 }, { 21067, 10, -4 }, { 42842, 10, -4 }, { 114, 10, -3 } }, y { { 31713, 10, -4 }, { -3684, 10, -4 }, { -20665, 10, -4 }, { 8497, 10, -4 }, { 13159, 10, -4 }, { 1092, 10, -4 }, { 20659, 10, -4 }, { -3221, 10, -4 }, { -11, 10, -1 }, { 26048, 10, -4 }, { 24496, 10, -4 }, { 30025, 10, -4 }, { 28454, 10, -4 }, { 20848, 10, -4 }, { -29091, 10, -4 }, { -6586, 10, -4 }, { -16559, 10, -4 }, { 15108, 10, -4 }, { 2878, 10, -4 }, { -17005, 10, -4 }, { -31659, 10, -4 }, { -26073, 10, -4 }, { -23798, 10, -4 }, { -19351, 10, -4 }, { -14284, 10, -4 }, { 1924, 10, -4 }, { 17124, 10, -4 }, { 19782, 10, -4 }, { 4492, 10, -4 }, { 7489, 10, -4 }, { -7796, 10, -4 }, { 13983, 10, -4 }, { -9418, 10, -4 }, { 5655, 10, -4 }, { -4981, 10, -4 }, { -20154, 10, -4 }, { -13811, 10, -4 }, { 31574, 10, -4 }, { 35659, 10, -4 }, { 18992, 10, -4 }, { 35817, 10, -4 }, { 33329, 10, -4 }, { 27899, 10, -4 }, { 13023, 10, -4 }, { -38038, 10, -4 }, { -27788, 10, -4 }, { -10612, 10, -4 }, { -9495, 10, -4 }, { -9228, 10, -4 }, { -1927, 10, -4 }, { 21378, 10, -4 }, { -8002, 10, -4 }, { -18757, 10, -4 }, { -356, 10, -4 }, { -38353, 10, -4 }, { -28561, 10, -4 }, { -32983, 10, -4 }, { -25246, 10, -4 }, { -1859, 10, -4 } }, z { { -11875, 10, -4 }, { -39203, 10, -4 }, { -3729, 10, -3 }, { 2585, 10, -4 }, { 2315, 10, -4 }, { 15449, 10, -4 }, { -10592, 10, -4 }, { 16592, 10, -4 }, { 29292, 10, -4 }, { -12132, 10, -4 }, { -363, 10, -3 }, { -6031, 10, -4 }, { 2489, 10, -4 }, { 15401, 10, -4 }, { -12414, 10, -4 }, { 7387, 10, -4 }, { 13712, 10, -4 }, { 19327, 10, -4 }, { 1576, 10, -3 }, { -19617, 10, -4 }, { 606, 10, -4 }, { 12247, 10, -4 }, { 17605, 10, -4 }, { 14785, 10, -4 }, { -32768, 10, -4 }, { -5997, 10, -4 }, { 1473, 10, -4 }, { 10924, 10, -4 }, { 3611, 10, -4 }, { 24035, 10, -4 }, { 16348, 10, -4 }, { -19081, 10, -4 }, { 7933, 10, -4 }, { 162, 10, -2 }, { 38172, 10, -4 }, { 298, 10, -2 }, { 29577, 10, -4 }, { -21363, 10, -4 }, { -20663, 10, -4 }, { 5513, 10, -4 }, { -15093, 10, -4 }, { 68, 10, -4 }, { 23298, 10, -4 }, { 15521, 10, -4 }, { -18691, 10, -4 }, { -10995, 10, -4 }, { 4635, 10, -4 }, { 21701, 10, -4 }, { -1305, 10, -4 }, { 3014, 10, -4 }, { 25247, 10, -4 }, { -13469, 10, -4 }, { -21684, 10, -4 }, { 18941, 10, -4 }, { 446, 10, -4 }, { 21212, 10, -4 }, { 23363, 10, -4 }, { 18063, 10, -4 }, { -47752, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0394564B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 213152, 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 { 3558, 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 16986312948470240680", "11112662 9 18060144279514329183", "12156800 1 16377526584295313004", "12422481 6 18343027722230763355", "12539773 59 17915439782949003020", "12788726 201 16897668268096858057", "15119646 57 17200780375185372632", "20765182 20 18128255579974848025", "21585482 310 17096666460153457635", "27425 322 15410027652525582099", "373842 8 17755029923530499923", "6287921 2 17488189201223194607", "6438718 38 17984416614489506136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49688, 10, -2 }, { 892, 10, -2 }, { 466, 10, -2 }, { 361, 10, -2 }, { 95, 10, -1 }, { 72, 10, -2 }, { 405, 10, -2 }, { 11, 10, -1 }, { -1101, 10, -2 }, { -153, 10, -2 }, { 89, 10, -2 }, { 82, 10, -2 }, { -221, 10, -2 }, { 134, 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 { 94551, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3024, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 136, 93, 77, 112, 120, 44, 4, 67, 52, 126, 111, 94, 135, 92, 21, 95, 70, 72, 138, 23, 60, 61, 78, 131, 96, 63, 103, 90, 8, 55, 9, 110, 127, 29, 17, 113, 49, 57, 105, 73, 18, 19, 118, 32, 5, 119, 27, 58, 65, 82, 124, 39, 121, 62, 47, 129, 107, 34, 35, 133, 98, 20, 51, 97, 71, 114, 132, 83, 33, 130, 88, 85, 13, 56, 89, 3, 69, 104, 100, 40, 31, 26, 68, 59, 25, 43, 128, 30, 7, 137, 102, 125, 64, 50, 76, 41, 79, 37, 81, 6, 134, 91, 116, 86, 87, 66, 108, 117, 109, 28, 99, 53, 84, 115, 80, 45, 36, 24, 123, 16, 75, 122, 101, 46, 54, 22, 11, 10, 106, 74, 15, 1, 48, 38, 14, 42, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.68", "10 -0.29", "11 -0.15", "12 -0.15", "13 -0.29", "14 0.28", "15 0.14", "16 0.28", "17 0.28", "18 -0.29", "19 -0.29", "2 -0.65", "20 0.06", "21 -0.29", "22 -0.29", "23 -0.29", "24 -0.29", "25 0.66", "3 -0.57", "38 0.15", "39 0.4", "40 0.15", "41 0.15", "42 0.15", "51 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.5", "7 0.42" } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 25 anion", "4 4 5 6 8 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }