PC-Compound ::= { id { id cid 8174 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 10, 33, 3, 4, 12, 13, 5, 14, 15, 6, 16, 17, 7, 18, 19, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -62254, 10, -4 }, { -207, 10, -4 }, { 12707, 10, -4 }, { -12876, 10, -4 }, { 25384, 10, -4 }, { -25464, 10, -4 }, { 37948, 10, -4 }, { -38148, 10, -4 }, { 50617, 10, -4 }, { -50808, 10, -4 }, { 631, 10, -2 }, { -464, 10, -4 }, { -82, 10, -4 }, { 12809, 10, -4 }, { 12727, 10, -4 }, { -12763, 10, -4 }, { -13012, 10, -4 }, { 25688, 10, -4 }, { 25124, 10, -4 }, { -25664, 10, -4 }, { -25227, 10, -4 }, { 38324, 10, -4 }, { 37484, 10, -4 }, { -38551, 10, -4 }, { -37916, 10, -4 }, { 50206, 10, -4 }, { 5127, 10, -3 }, { -5146, 10, -3 }, { -50922, 10, -4 }, { 63982, 10, -4 }, { 62906, 10, -4 }, { 72039, 10, -4 }, { -70051, 10, -4 } }, y { { 3849, 10, -4 }, { -4554, 10, -4 }, { 3654, 10, -4 }, { 4029, 10, -4 }, { -4889, 10, -4 }, { -4679, 10, -4 }, { 3852, 10, -4 }, { 3898, 10, -4 }, { -4633, 10, -4 }, { -456, 10, -3 }, { 4033, 10, -4 }, { -11392, 10, -4 }, { -10799, 10, -4 }, { 9562, 10, -4 }, { 10804, 10, -4 }, { 1066, 10, -3 }, { 10412, 10, -4 }, { -11728, 10, -4 }, { -11056, 10, -4 }, { -11177, 10, -4 }, { -11196, 10, -4 }, { 9885, 10, -4 }, { 10827, 10, -4 }, { 10383, 10, -4 }, { 1065, 10, -3 }, { -10801, 10, -4 }, { -1146, 10, -3 }, { -11162, 10, -4 }, { -10681, 10, -4 }, { 10119, 10, -4 }, { 10742, 10, -4 }, { -2236, 10, -4 }, { -1947, 10, -4 } }, z { { -787, 10, -4 }, { 6, 10, -2 }, { 1181, 10, -4 }, { 559, 10, -4 }, { 475, 10, -4 }, { 28, 10, -3 }, { 358, 10, -4 }, { -64, 10, -4 }, { -733, 10, -4 }, { -679, 10, -4 }, { -119, 10, -3 }, { 9176, 10, -4 }, { -842, 10, -3 }, { 10424, 10, -4 }, { -7141, 10, -4 }, { -8174, 10, -4 }, { 9475, 10, -4 }, { 904, 10, -3 }, { -859, 10, -3 }, { 9112, 10, -4 }, { -8539, 10, -4 }, { 9509, 10, -4 }, { -8095, 10, -4 }, { 8777, 10, -4 }, { -871, 10, -3 }, { -9787, 10, -4 }, { 7819, 10, -4 }, { 8028, 10, -4 }, { -9756, 10, -4 }, { 7866, 10, -4 }, { -9837, 10, -4 }, { -1954, 10, -4 }, { -1181, 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 "00001FEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -28752, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "12091667 2 18407478865016049803", "12714333 28 17748826319458168004", "12815109 37 18410575088958046212", "13533116 47 16588292866325716160", "14123238 8 18410573980867059334", "1420 363 18409173216012203131", "14251718 22 18409449197699290403", "15242439 84 18273495693131832602", "17834072 33 18201999966736633812", "17834076 25 18410011039498278374", "187816 3 16343705434541700146", "20645477 70 18200596882948019854", "20719005 15 18411136935120703218", "20767249 213 17240204348135884276", "21130983 4 16877948252285617076", "23402539 116 18273208712407819325", "23521765 1 18341895194640646149", "366044 4 18333732424848888250", "42788 4 18410573989451706176", "8209 1 18410855464423135604" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 159, 10, -1 }, { 79, 10, -2 }, { 61, 10, -2 }, { 32, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -1, 10, 0 }, { -91, 10, -2 }, { -5, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 387036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1453, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 41, 5, 108, 189, 180, 141, 31, 178, 191, 59, 19, 124, 101, 46, 85, 33, 184, 109, 118, 190, 3, 179, 47, 2, 37, 155, 136, 117, 61, 127, 6, 27, 115, 146, 152, 10, 148, 70, 65, 28, 21, 82, 185, 156, 76, 133, 51, 154, 16, 92, 158, 96, 14, 119, 143, 53, 62, 20, 144, 140, 22, 188, 145, 13, 111, 116, 66, 18, 177, 63, 58, 25, 36, 168, 130, 15, 68, 103, 30, 11, 182, 38, 7, 172, 83, 57, 69, 151, 77, 150, 78, 160, 90, 54, 8, 170, 176, 98, 171, 134, 75, 175, 26, 4, 165, 35, 56, 125, 99, 32, 186, 97, 55, 166, 45, 39, 129, 112, 169, 187, 102, 52, 113, 81, 167, 9, 163, 104, 42, 93, 132, 50, 106, 149, 23, 88, 87, 91, 138, 17, 71, 157, 34, 114, 153, 147, 120, 43, 174, 181, 86, 40, 73, 137, 183, 128, 89, 48, 95, 49, 105, 29, 72, 164, 64, 67, 74, 173, 123, 161, 12, 60, 79, 121, 44, 162, 100, 94, 159, 24, 107, 110, 139, 80, 142, 131, 84, 135, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 -0.68", "10 0.28", "33 0.4" } }, { 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 { 8, 10, 0 } }, { 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 { "3", "1 1 acceptor", "1 1 donor", "1 11 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }