PC-Compound ::= { id { id cid 54664511 }, 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, 60, 61, 62, 63, 64 }, element { o, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 15, 52, 14, 17, 21, 8, 10, 14, 12, 13, 21, 17, 26, 50, 9, 12, 32, 11, 15, 33, 11, 13, 34, 17, 35, 36, 37, 20, 16, 38, 39, 18, 19, 40, 23, 43, 44, 22, 41, 42, 25, 45, 24, 23, 46, 47, 48, 49, 25, 27, 51, 28, 53, 54, 29, 55, 30, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, double, double, single, single, 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, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 11, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 10, below 35, parity counterclockwise, type tetrahedral }, planar { left 27, ltop 24, lbottom 55, right 29, rtop 31, 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, 60, 61, 62, 63, 64 }, conformers { { x { { -21972, 10, -4 }, { -27578, 10, -4 }, { 1963, 10, -3 }, { 9013, 10, -4 }, { -17507, 10, -4 }, { 2593, 10, -4 }, { 19771, 10, -4 }, { -16277, 10, -4 }, { -7515, 10, -4 }, { -4365, 10, -4 }, { -816, 10, -4 }, { -8739, 10, -4 }, { 4508, 10, -4 }, { -28097, 10, -4 }, { -16018, 10, -4 }, { -4081, 10, -3 }, { 13894, 10, -4 }, { -52948, 10, -4 }, { -41436, 10, -4 }, { 14079, 10, -4 }, { 10568, 10, -4 }, { -54433, 10, -4 }, { -56978, 10, -4 }, { 21423, 10, -4 }, { 22647, 10, -4 }, { 3382, 10, -3 }, { 30147, 10, -4 }, { 42232, 10, -4 }, { 43416, 10, -4 }, { 57073, 10, -4 }, { 50677, 10, -4 }, { -25783, 10, -4 }, { -427, 10, -4 }, { -4867, 10, -4 }, { -5375, 10, -4 }, { -5088, 10, -4 }, { -15546, 10, -4 }, { -23956, 10, -4 }, { -9797, 10, -4 }, { -41861, 10, -4 }, { -41341, 10, -4 }, { -32925, 10, -4 }, { -51188, 10, -4 }, { -61128, 10, -4 }, { 15748, 10, -4 }, { -62567, 10, -4 }, { -53713, 10, -4 }, { -50642, 10, -4 }, { -67409, 10, -4 }, { 14054, 10, -4 }, { 30162, 10, -4 }, { -27297, 10, -4 }, { 37281, 10, -4 }, { 34728, 10, -4 }, { 25463, 10, -4 }, { 40827, 10, -4 }, { 38774, 10, -4 }, { 49346, 10, -4 }, { 58891, 10, -4 }, { 60937, 10, -4 }, { 62719, 10, -4 }, { 54571, 10, -4 }, { 59243, 10, -4 }, { 44708, 10, -4 } }, y { { 2791, 10, -3 }, { -319, 10, -4 }, { 24258, 10, -4 }, { -27326, 10, -4 }, { 5708, 10, -4 }, { -9959, 10, -4 }, { 26211, 10, -4 }, { 628, 10, -3 }, { 18826, 10, -4 }, { 8985, 10, -4 }, { 21396, 10, -4 }, { -6462, 10, -4 }, { -3008, 10, -4 }, { 1318, 10, -4 }, { 30815, 10, -4 }, { -137, 10, -3 }, { 24005, 10, -4 }, { 964, 10, -4 }, { -16065, 10, -4 }, { -6875, 10, -4 }, { -20936, 10, -4 }, { -21555, 10, -4 }, { -1294, 10, -3 }, { -2487, 10, -3 }, { -17968, 10, -4 }, { 29174, 10, -4 }, { -35915, 10, -4 }, { 16596, 10, -4 }, { -347, 10, -2 }, { 19614, 10, -4 }, { -21794, 10, -4 }, { 6695, 10, -4 }, { 16806, 10, -4 }, { 11147, 10, -4 }, { 30219, 10, -4 }, { -5776, 10, -4 }, { -1506, 10, -3 }, { 32875, 10, -4 }, { 39759, 10, -4 }, { 5407, 10, -4 }, { -17044, 10, -4 }, { -21815, 10, -4 }, { 7787, 10, -4 }, { 5213, 10, -4 }, { -1716, 10, -4 }, { -20294, 10, -4 }, { -32191, 10, -4 }, { -16177, 10, -4 }, { -13349, 10, -4 }, { 25839, 10, -4 }, { -20464, 10, -4 }, { 35648, 10, -4 }, { 34819, 10, -4 }, { 35649, 10, -4 }, { -45521, 10, -4 }, { 9954, 10, -4 }, { 11085, 10, -4 }, { -43485, 10, -4 }, { 25938, 10, -4 }, { 24774, 10, -4 }, { 10324, 10, -4 }, { -21079, 10, -4 }, { -21504, 10, -4 }, { -12921, 10, -4 } }, z { { 30933, 10, -4 }, { -22492, 10, -4 }, { 12461, 10, -4 }, { 21207, 10, -4 }, { -2629, 10, -4 }, { 7122, 10, -4 }, { -10736, 10, -4 }, { 11874, 10, -4 }, { 14224, 10, -4 }, { -7869, 10, -4 }, { 491, 10, -4 }, { 15947, 10, -4 }, { -4894, 10, -4 }, { -10293, 10, -4 }, { 18431, 10, -4 }, { -2834, 10, -4 }, { 1603, 10, -4 }, { -11843, 10, -4 }, { 1483, 10, -4 }, { -13457, 10, -4 }, { 10789, 10, -4 }, { -4305, 10, -4 }, { -16542, 10, -4 }, { 1116, 10, -4 }, { -10318, 10, -4 }, { -12386, 10, -4 }, { 4222, 10, -4 }, { -14192, 10, -4 }, { 5268, 10, -4 }, { -15718, 10, -4 }, { 3339, 10, -4 }, { 17191, 10, -4 }, { 2234, 10, -3 }, { -18597, 10, -4 }, { -4227, 10, -4 }, { 26266, 10, -4 }, { 15633, 10, -4 }, { 1117, 10, -3 }, { 19515, 10, -4 }, { 5666, 10, -4 }, { 12391, 10, -4 }, { -2362, 10, -4 }, { -20218, 10, -4 }, { -588, 10, -3 }, { -22849, 10, -4 }, { 2941, 10, -4 }, { -6757, 10, -4 }, { -24879, 10, -4 }, { -19806, 10, -4 }, { -19122, 10, -4 }, { -17754, 10, -4 }, { 33443, 10, -4 }, { -3656, 10, -4 }, { -21172, 10, -4 }, { 6157, 10, -4 }, { -5585, 10, -4 }, { -23017, 10, -4 }, { 7652, 10, -4 }, { -24464, 10, -4 }, { -6872, 10, -4 }, { -16985, 10, -4 }, { -6862, 10, -4 }, { 10166, 10, -4 }, { 5605, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421D3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 805208, 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 { 55827, 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 { "107951 10 17024310945350293600", "11045515 52 17971749974059436254", "11135609 187 18335140951153156372", "11421498 54 18059305360927514513", "11513181 2 17984723125295076094", "11578080 2 17532110348541241053", "12293681 25 17604726597828973891", "12597179 24 17969220225421586602", "12788726 201 17917439704806495561", "133893 2 18261126140243822568", "13540713 5 18270132196863280584", "13911987 19 18044956798341042148", "14068700 675 18270102518760772947", "14784336 7 18271529788254542776", "1813 80 18130220441787885535", "18365409 1 17411608105382021313", "19026451 147 18410288078217442846", "19319366 153 18125154089653828495", "20600515 1 17618740753914114257", "20691752 17 18116174207013926124", "21344244 246 18334011735436336350", "23419403 2 17751105615795018235", "23559900 14 18266440067366984027", "25147074 1 18199761266668601841", "266924 1 18343311340201411017", "3298306 158 18189338046997991358", "3383291 50 18269562801076181166", "3504750 166 17181638586674820282", "44802255 64 17317625514914412508", "469060 322 17901095327289950754", "484989 97 18046359792595284318", "5265222 85 17610915860503804180", "57527295 17 18342738559573712181", "59755656 215 18336545044179886261", "6669772 16 17983283018238873496", "7471813 234 18341045220676383183" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 1043, 10, -2 }, { 452, 10, -2 }, { 205, 10, -2 }, { 431, 10, -2 }, { 44, 10, -2 }, { 73, 10, -2 }, { 448, 10, -2 }, { -574, 10, -2 }, { -541, 10, -2 }, { 158, 10, -2 }, { 85, 10, -2 }, { -11, 10, -1 }, { -326, 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 { 127543, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 332, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 13, 9, 22, 21, 23, 17, 18, 3, 20, 15, 11, 16, 14, 8, 12, 5, 7, 10, 4, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.68", "10 0.44", "11 0.06", "12 0.3", "13 -0.03", "14 0.57", "15 0.28", "16 0.06", "17 0.57", "2 -0.57", "20 -0.15", "21 0.62", "24 0.01", "25 -0.15", "26 0.3", "27 -0.15", "29 -0.29", "3 -0.57", "31 0.14", "4 -0.57", "45 0.15", "5 -0.66", "50 0.37", "51 0.15", "52 0.4", "55 0.15", "58 0.15", "6 -0.47", "7 -0.73", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 31 hydrophobe", "1 4 acceptor", "1 7 donor", "5 16 18 19 22 23 rings", "6 6 13 20 21 24 25 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }