PC-Compounds ::= { { id { id cid 11573947 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 8, 45, 10, 46, 11, 47, 25, 59, 25, 7, 8, 26, 27, 9, 28, 29, 13, 30, 12, 31, 32, 11, 14, 33, 15, 34, 16, 35, 36, 14, 37, 38, 17, 39, 40, 41, 42, 43, 18, 44, 19, 48, 22, 49, 50, 21, 23, 51, 52, 24, 53, 54, 23, 55, 56, 25, 57, 58 }, order { 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 14, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 15, below 34, parity clockwise, type tetrahedral }, planar { left 13, ltop 8, lbottom 37, right 14, rtop 38, rbottom 10, parity opposite, type planar }, planar { left 17, ltop 15, lbottom 44, right 18, rtop 19, rbottom 48, parity same, type planar }, planar { left 22, ltop 19, lbottom 55, right 23, rtop 20, rbottom 56, 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 { { 14285, 10, -4 }, { 12408, 10, -4 }, { -13097, 10, -4 }, { -16181, 10, -4 }, { -23533, 10, -4 }, { 35838, 10, -4 }, { 43825, 10, -4 }, { 20631, 10, -4 }, { 58935, 10, -4 }, { 5856, 10, -4 }, { -9304, 10, -4 }, { 66933, 10, -4 }, { 16567, 10, -4 }, { 9703, 10, -4 }, { -17585, 10, -4 }, { 81893, 10, -4 }, { -31734, 10, -4 }, { -42987, 10, -4 }, { -44274, 10, -4 }, { -34054, 10, -4 }, { -18889, 10, -4 }, { -44315, 10, -4 }, { -39752, 10, -4 }, { -12882, 10, -4 }, { -18287, 10, -4 }, { 39391, 10, -4 }, { 37976, 10, -4 }, { 41941, 10, -4 }, { 40324, 10, -4 }, { 17189, 10, -4 }, { 60935, 10, -4 }, { 624, 10, -2 }, { 9209, 10, -4 }, { -11545, 10, -4 }, { 64718, 10, -4 }, { 63927, 10, -4 }, { 19423, 10, -4 }, { 6962, 10, -4 }, { -13186, 10, -4 }, { -17428, 10, -4 }, { 85248, 10, -4 }, { 87409, 10, -4 }, { 8449, 10, -3 }, { -32832, 10, -4 }, { 4681, 10, -4 }, { 21997, 10, -4 }, { -7816, 10, -4 }, { -52367, 10, -4 }, { -36463, 10, -4 }, { -53817, 10, -4 }, { -36322, 10, -4 }, { -39201, 10, -4 }, { -16477, 10, -4 }, { -13936, 10, -4 }, { -48574, 10, -4 }, { -40148, 10, -4 }, { -2002, 10, -4 }, { -14784, 10, -4 }, { -19496, 10, -4 } }, y { { -17715, 10, -4 }, { 34804, 10, -4 }, { 26252, 10, -4 }, { -25168, 10, -4 }, { -44908, 10, -4 }, { -11219, 10, -4 }, { -2977, 10, -4 }, { -9144, 10, -4 }, { -5426, 10, -4 }, { 26848, 10, -4 }, { 29174, 10, -4 }, { 255, 10, -3 }, { 508, 10, -3 }, { 12514, 10, -4 }, { 20063, 10, -4 }, { 386, 10, -4 }, { 24989, 10, -4 }, { 18801, 10, -4 }, { 5428, 10, -4 }, { -1591, 10, -3 }, { -15512, 10, -4 }, { 67, 10, -2 }, { -283, 10, -3 }, { -28819, 10, -4 }, { -33961, 10, -4 }, { -8943, 10, -4 }, { -21888, 10, -4 }, { 771, 10, -3 }, { -5412, 10, -4 }, { -12334, 10, -4 }, { -16124, 10, -4 }, { -283, 10, -3 }, { 30321, 10, -4 }, { 39766, 10, -4 }, { 13234, 10, -4 }, { -409, 10, -4 }, { 9371, 10, -4 }, { 8148, 10, -4 }, { 2001, 10, -3 }, { 9767, 10, -4 }, { 3594, 10, -4 }, { 6159, 10, -4 }, { -10173, 10, -4 }, { 34734, 10, -4 }, { -16395, 10, -4 }, { 33709, 10, -4 }, { 31996, 10, -4 }, { 24055, 10, -4 }, { -1292, 10, -4 }, { 1037, 10, -4 }, { -23449, 10, -4 }, { -19381, 10, -4 }, { -7796, 10, -4 }, { -12498, 10, -4 }, { 15685, 10, -4 }, { -109, 10, -3 }, { -2796, 10, -3 }, { -36451, 10, -4 }, { -28565, 10, -4 } }, z { { -17219, 10, -4 }, { 5989, 10, -4 }, { 10888, 10, -4 }, { -14033, 10, -4 }, { -5429, 10, -4 }, { -8399, 10, -4 }, { 1796, 10, -4 }, { -7756, 10, -4 }, { 969, 10, -4 }, { -394, 10, -3 }, { -2618, 10, -4 }, { 11277, 10, -4 }, { -10396, 10, -4 }, { -159, 10, -3 }, { -11822, 10, -4 }, { 9615, 10, -4 }, { -13226, 10, -4 }, { -931, 10, -3 }, { -2609, 10, -4 }, { 15971, 10, -4 }, { 13687, 10, -4 }, { 12345, 10, -4 }, { 20611, 10, -4 }, { 9143, 10, -4 }, { -3944, 10, -4 }, { -18541, 10, -4 }, { -6931, 10, -4 }, { 248, 10, -4 }, { 11902, 10, -4 }, { 2157, 10, -4 }, { 2346, 10, -4 }, { -9113, 10, -4 }, { -13782, 10, -4 }, { -4374, 10, -4 }, { 10226, 10, -4 }, { 21393, 10, -4 }, { -19967, 10, -4 }, { 7989, 10, -4 }, { -21871, 10, -4 }, { -8168, 10, -4 }, { -298, 10, -4 }, { 171, 10, -2 }, { 10876, 10, -4 }, { -17962, 10, -4 }, { -16433, 10, -4 }, { 4778, 10, -4 }, { 16693, 10, -4 }, { -11058, 10, -4 }, { -6268, 10, -4 }, { -5776, 10, -4 }, { 23618, 10, -4 }, { 6937, 10, -4 }, { 6306, 10, -4 }, { 23006, 10, -4 }, { 16751, 10, -4 }, { 31331, 10, -4 }, { 8192, 10, -4 }, { 16783, 10, -4 }, { -22617, 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 "00B09ABB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 187224, 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 { 60966, 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 { "10675989 125 16745916396162372981", "10838868 49 17677032560950611256", "12035758 1 18338251400717186769", "12633257 1 18269577046902310305", "12712778 12 18187085052982957010", "12717326 68 17548397659275724354", "13402501 40 18334867069809915469", "14251757 5 18191896532946267598", "14725015 67 18187650241205118667", "15183329 4 7925909279929016328", "20511986 3 17096073694073109096", "21795232 40 18060414759390820840", "445580 160 18335708204916547958", "445580 42 18113333128464129619", "5283178 26 18194714564653430289", "9862886 166 18113339691453895216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1351, 10, -2 }, { 46, 10, -1 }, { 165, 10, -2 }, { 3185, 10, -2 }, { 188, 10, -2 }, { -25, 10, -2 }, { -21, 10, -2 }, { -562, 10, -2 }, { -522, 10, -2 }, { 94, 10, -2 }, { -103, 10, -2 }, { 42, 10, -2 }, { 137, 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 { 92125, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2968, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 145, 84, 102, 41, 156, 48, 80, 5, 67, 109, 146, 139, 165, 147, 153, 120, 131, 74, 63, 71, 45, 117, 76, 55, 73, 61, 128, 88, 26, 21, 135, 106, 18, 65, 91, 101, 155, 168, 142, 13, 79, 94, 29, 77, 130, 44, 157, 166, 164, 40, 78, 81, 127, 148, 121, 93, 90, 51, 161, 9, 158, 113, 126, 100, 169, 23, 108, 163, 96, 33, 22, 68, 82, 16, 8, 104, 54, 132, 69, 46, 151, 59, 107, 124, 43, 144, 119, 72, 152, 56, 160, 114, 162, 87, 103, 38, 159, 50, 52, 60, 150, 105, 42, 125, 129, 53, 137, 95, 66, 97, 110, 47, 3, 28, 154, 122, 83, 134, 86, 92, 10, 12, 58, 138, 136, 89, 6, 64, 24, 34, 167, 98, 30, 141, 32, 85, 49, 20, 70, 118, 62, 149, 36, 25, 19, 17, 75, 27, 140, 123, 115, 39, 99, 37, 11, 14, 4, 15, 116, 111, 133, 35, 57, 31, 2, 143, 7, 112 } } } } }, 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 -0.68", "10 0.42", "11 0.28", "13 -0.29", "14 -0.29", "15 0.14", "17 -0.29", "18 -0.29", "19 0.28", "2 -0.68", "20 0.14", "22 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "37 0.15", "38 0.15", "4 -0.65", "44 0.15", "45 0.4", "46 0.4", "47 0.4", "48 0.15", "5 -0.57", "55 0.15", "56 0.15", "59 0.5", "8 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 { "12", "1 1 acceptor", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 21 23 24 hydrophobe", "4 6 7 9 12 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }