PC-Compounds ::= { { id { id cid 24752 }, 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 }, element { o, o, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 4, 8, 5, 7, 9, 35, 5, 10, 14, 15, 16, 7, 11, 17, 18, 19, 20, 9, 21, 22, 12, 23, 24, 25, 26, 13, 27, 28, 29, 30, 31, 32, 33, 34 }, 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, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 12, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { -15361, 10, -4 }, { 11931, 10, -4 }, { -4677, 10, -3 }, { -101, 10, -2 }, { 4077, 10, -4 }, { 3319, 10, -3 }, { 2536, 10, -3 }, { -28494, 10, -4 }, { -33486, 10, -4 }, { -19105, 10, -4 }, { 47799, 10, -4 }, { -24722, 10, -4 }, { 55682, 10, -4 }, { -9709, 10, -4 }, { 3967, 10, -4 }, { 8466, 10, -4 }, { 32521, 10, -4 }, { 28467, 10, -4 }, { 25536, 10, -4 }, { 29817, 10, -4 }, { -35552, 10, -4 }, { -2862, 10, -3 }, { -337, 10, -2 }, { -28282, 10, -4 }, { -1408, 10, -3 }, { -21965, 10, -4 }, { 52409, 10, -4 }, { 48408, 10, -4 }, { -24534, 10, -4 }, { -14449, 10, -4 }, { -28739, 10, -4 }, { 55554, 10, -4 }, { 51519, 10, -4 }, { 66111, 10, -4 }, { -49909, 10, -4 } }, y { { -3299, 10, -4 }, { -5962, 10, -4 }, { 14666, 10, -4 }, { -15278, 10, -4 }, { -17233, 10, -4 }, { 5054, 10, -4 }, { -7302, 10, -4 }, { -685, 10, -4 }, { 12289, 10, -4 }, { -26919, 10, -4 }, { 4212, 10, -4 }, { 24084, 10, -4 }, { 16372, 10, -4 }, { -1412, 10, -3 }, { -18039, 10, -4 }, { -26342, 10, -4 }, { 6221, 10, -4 }, { 13993, 10, -4 }, { -8321, 10, -4 }, { -1627, 10, -3 }, { -8511, 10, -4 }, { 8, 10, -4 }, { 11384, 10, -4 }, { -27134, 10, -4 }, { -3648, 10, -3 }, { -265, 10, -2 }, { -4821, 10, -4 }, { 3429, 10, -4 }, { 25382, 10, -4 }, { 22894, 10, -4 }, { 33381, 10, -4 }, { 17236, 10, -4 }, { 25571, 10, -4 }, { 15568, 10, -4 }, { 2286, 10, -3 } }, z { { 2154, 10, -4 }, { -1956, 10, -4 }, { -948, 10, -4 }, { -3537, 10, -4 }, { 1684, 10, -4 }, { -1718, 10, -4 }, { 2489, 10, -4 }, { -2544, 10, -4 }, { 3685, 10, -4 }, { 313, 10, -4 }, { 2611, 10, -4 }, { -245, 10, -4 }, { -1986, 10, -4 }, { -14442, 10, -4 }, { 12622, 10, -4 }, { -255, 10, -3 }, { -12609, 10, -4 }, { 2545, 10, -4 }, { 13403, 10, -4 }, { -1972, 10, -4 }, { 412, 10, -4 }, { -13495, 10, -4 }, { 14604, 10, -4 }, { -5653, 10, -4 }, { -1519, 10, -4 }, { 1088, 10, -3 }, { -1552, 10, -4 }, { 13528, 10, -4 }, { -11124, 10, -4 }, { 3325, 10, -4 }, { 3933, 10, -4 }, { -12898, 10, -4 }, { 2242, 10, -4 }, { 1234, 10, -4 }, { 3244, 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 "000060B000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 195742, 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 { 25377, 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 { "10014705 185 18411136965449218382", "11159736 12 11527685042123064172", "122479 349 18335706035187930210", "14123255 352 18410575089369788748", "14123255 52 18337671918959862986", "14123260 362 18410018749323446244", "1420 369 9151172060773113372", "14251764 75 17983304724640416009", "15501527 16 18412830209156179744", "1741750 31 18413671296633127986", "17834072 32 18411421717518105152", "17834072 8 18201446840148943758", "18915474 69 10591754403288011176", "20645477 56 18413112774838247114", "20645477 70 16773531992625056038", "20671657 1 18120940503314405958", "21426921 1 18268710695843015622", "21499 59 18267296548291441135", "21524375 3 18270675347265348019", "21652331 79 18336265652246918061", "23402539 116 18270391810873179847", "23403322 49 9583517611714768033", "23500284 214 18411423899160745835", "23557571 272 18201165467507798942", "23559900 14 18202003193106769358", "23590187 49 18411699876494882381", "27216 239 18333456447498446545", "328317 168 18412822460987704869", "351380 3 10087638199924328516", "441001 317 18341047523316729120", "59345606 38 18410291389357282773", "7062679 6 18334581291503243548", "8199 26 18410575063467927760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24993, 10, -2 }, { 1046, 10, -2 }, { 268, 10, -2 }, { 65, 10, -2 }, { 1168, 10, -2 }, { 28, 10, -2 }, { 0, 10, 0 }, { -791, 10, -2 }, { 5, 10, -2 }, { -249, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { 1, 10, -2 }, { -27, 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 { 453647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1615, 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 { 4, 287, 256, 289, 103, 207, 300, 43, 155, 147, 163, 5, 81, 290, 263, 42, 231, 182, 225, 123, 178, 98, 10, 7, 221, 148, 293, 257, 294, 168, 35, 96, 227, 159, 71, 211, 68, 269, 214, 239, 205, 114, 249, 203, 91, 15, 243, 74, 192, 134, 288, 109, 12, 282, 139, 283, 180, 1, 169, 79, 255, 267, 183, 172, 150, 201, 152, 62, 143, 132, 108, 248, 274, 153, 89, 13, 179, 186, 45, 247, 206, 251, 181, 67, 220, 200, 48, 101, 142, 100, 129, 276, 188, 52, 106, 130, 275, 3, 278, 238, 90, 146, 272, 177, 127, 219, 252, 273, 223, 208, 84, 260, 88, 173, 111, 245, 50, 195, 61, 271, 64, 65, 140, 224, 233, 39, 264, 253, 299, 154, 87, 292, 198, 160, 60, 204, 268, 58, 270, 17, 128, 53, 11, 209, 228, 18, 46, 94, 184, 196, 284, 156, 55, 78, 262, 141, 216, 21, 237, 47, 213, 280, 118, 51, 240, 193, 56, 76, 93, 145, 41, 85, 161, 187, 199, 77, 279, 102, 124, 2, 144, 59, 175, 296, 97, 122, 281, 126, 229, 165, 137, 291, 265, 125, 110, 191, 6, 277, 297, 236, 49, 295, 298, 73, 95, 32, 135, 136, 121, 75, 301, 113, 174, 16, 162, 25, 40, 44, 116, 28, 285, 202, 133, 254, 72, 131, 166, 83, 246, 8, 69, 218, 261, 27, 82, 194, 230, 170, 112, 63, 189, 167, 250, 80, 120, 286, 241, 70, 210, 117, 20, 105, 54, 157, 215, 244, 242, 36, 57, 259, 99, 22, 185, 197, 171, 33, 30, 37, 164, 104, 14, 151, 29, 92, 19, 66, 266, 234, 86, 222, 149, 217, 258, 34, 38, 235, 212, 26, 115, 138, 23, 158, 9, 119, 190, 107, 232, 24, 226, 31, 176 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.56", "2 -0.56", "3 -0.68", "35 0.4", "4 0.28", "5 0.28", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 8, 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 { "5", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }