PC-Compounds ::= { { id { id cid 9017 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14 }, aid2 { 8, 13, 13, 4, 5, 7, 15, 6, 16, 17, 8, 18, 19, 9, 20, 21, 22, 23, 24, 25, 26, 10, 27, 11, 12, 28, 29, 30, 31, 32, 33, 14, 34, 35, 36 }, order { 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 15, 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, 36 }, conformers { { x { { -30016, 10, -4 }, { -44276, 10, -4 }, { 3483, 10, -4 }, { 15847, 10, -4 }, { -8032, 10, -4 }, { 21812, 10, -4 }, { -828, 10, -4 }, { -20233, 10, -4 }, { 25842, 10, -4 }, { 37987, 10, -4 }, { 41319, 10, -4 }, { 49686, 10, -4 }, { -41642, 10, -4 }, { -50947, 10, -4 }, { 6345, 10, -4 }, { 13199, 10, -4 }, { 23679, 10, -4 }, { -11087, 10, -4 }, { -4692, 10, -4 }, { 30268, 10, -4 }, { 14651, 10, -4 }, { -4767, 10, -4 }, { 7645, 10, -4 }, { -8519, 10, -4 }, { -17409, 10, -4 }, { -24556, 10, -4 }, { 17739, 10, -4 }, { 32566, 10, -4 }, { 49078, 10, -4 }, { 4492, 10, -3 }, { 55174, 10, -4 }, { 46966, 10, -4 }, { 5655, 10, -3 }, { -53355, 10, -4 }, { -46347, 10, -4 }, { -60217, 10, -4 } }, y { { 2701, 10, -4 }, { 6027, 10, -4 }, { -12731, 10, -4 }, { -15823, 10, -4 }, { -68, 10, -2 }, { -3853, 10, -4 }, { -25576, 10, -4 }, { -2855, 10, -4 }, { 7367, 10, -4 }, { 996, 10, -3 }, { 21414, 10, -4 }, { 1038, 10, -4 }, { 676, 10, -3 }, { 12369, 10, -4 }, { -5469, 10, -4 }, { -23517, 10, -4 }, { -2021, 10, -3 }, { -13888, 10, -4 }, { 2165, 10, -4 }, { -7292, 10, -4 }, { 26, 10, -4 }, { -32955, 10, -4 }, { -30118, 10, -4 }, { -23572, 10, -4 }, { 4564, 10, -4 }, { -11609, 10, -4 }, { 14137, 10, -4 }, { 27714, 10, -4 }, { 27718, 10, -4 }, { 17703, 10, -4 }, { -1359, 10, -4 }, { -8547, 10, -4 }, { 618, 10, -3 }, { 4682, 10, -4 }, { 21034, 10, -4 }, { 15582, 10, -4 } }, z { { -5279, 10, -4 }, { 12591, 10, -4 }, { 3505, 10, -4 }, { -5257, 10, -4 }, { -483, 10, -3 }, { -12804, 10, -4 }, { 10695, 10, -4 }, { 3424, 10, -4 }, { -3648, 10, -4 }, { 1563, 10, -4 }, { 10693, 10, -4 }, { -1661, 10, -4 }, { 664, 10, -4 }, { -9657, 10, -4 }, { 11214, 10, -4 }, { -12628, 10, -4 }, { 1069, 10, -4 }, { -12637, 10, -4 }, { -10172, 10, -4 }, { -18853, 10, -4 }, { -20135, 10, -4 }, { 3626, 10, -4 }, { 15949, 10, -4 }, { 18212, 10, -4 }, { 10984, 10, -4 }, { 8375, 10, -4 }, { -961, 10, -4 }, { 12587, 10, -4 }, { 6234, 10, -4 }, { 20341, 10, -4 }, { 7518, 10, -4 }, { -6132, 10, -4 }, { -8468, 10, -4 }, { -17043, 10, -4 }, { -14474, 10, -4 }, { -4822, 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 "0000233900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 148778, 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 { 20302, 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 { "11543360 7 17060337427086381799", "12006461 19 10737283545620450436", "122479 349 18339360898133362990", "12596602 18 15792021099034338420", "12616999 72 15410896236451431884", "13955234 65 18191308165809171403", "14123255 352 18411135878748990324", "14123255 52 18409444778404744231", "14251732 14 16343122741467534765", "14251764 30 13768473225375888336", "14252887 29 9223223036065861622", "14455015 7 9583514343793321261", "15061688 2 18341326790506033330", "15342816 4 11383843662227506076", "15531645 54 18409731738656150062", "17834072 32 18196657513137433708", "18186145 218 18338813229415358519", "193927 3 9511460056647940197", "19782 4 18335698355881181533", "20281475 54 8718564821446983206", "20374829 77 11023830548016163357", "20724930 31 9439403527867260204", "20871998 22 9079119947018516110", "20871999 31 15482667996584950173", "212847 35 18408605868719172004", "212916 134 18188198892600559762", "21401589 2 18197496431454788616", "21452121 103 18262511485997170714", "21524375 3 18410857650788628502", "231179 274 18409446968574347076", "23402539 116 18411693314064318846", "23402655 69 17632580469960380812", "23500284 214 18337957895294512530", "2916195 48 18341045310823269224", "328317 168 18272930552660804621", "351380 180 18201998837545506168", "42 15 13479134592441442589", "474 4 18341895220579501840", "5352402 22 12901533625274231064", "59682541 52 17489038041606600228", "83771 10 10665220467310192694", "94968 8 9583520915003483308" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27637, 10, -2 }, { 1091, 10, -2 }, { 208, 10, -2 }, { 113, 10, -2 }, { 563, 10, -2 }, { 71, 10, -2 }, { 5, 10, -2 }, { -805, 10, -2 }, { 17, 10, -2 }, { -91, 10, -2 }, { 69, 10, -2 }, { 11, 10, -2 }, { -1, 10, -2 }, { 111, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 513267, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1741, 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 { 2, 356, 168, 103, 99, 90, 271, 229, 65, 297, 142, 23, 313, 206, 157, 255, 173, 293, 108, 300, 36, 169, 197, 333, 8, 163, 343, 91, 4, 95, 182, 151, 38, 46, 175, 211, 221, 156, 309, 34, 170, 89, 261, 140, 123, 270, 305, 136, 1, 284, 92, 138, 323, 322, 7, 355, 331, 155, 73, 177, 291, 137, 231, 187, 324, 5, 326, 207, 238, 311, 101, 171, 194, 145, 87, 257, 332, 278, 112, 249, 301, 205, 141, 67, 164, 6, 299, 82, 236, 233, 274, 135, 52, 93, 351, 139, 17, 81, 325, 165, 216, 346, 234, 100, 350, 68, 252, 39, 258, 289, 253, 3, 298, 341, 307, 247, 25, 64, 180, 26, 251, 317, 28, 94, 144, 294, 265, 18, 118, 40, 195, 185, 338, 192, 235, 22, 354, 80, 188, 263, 74, 158, 148, 254, 21, 9, 314, 172, 264, 132, 10, 29, 312, 161, 60, 150, 279, 110, 290, 209, 167, 71, 63, 130, 114, 306, 277, 214, 250, 302, 259, 104, 160, 31, 244, 176, 243, 75, 339, 336, 120, 47, 283, 222, 201, 125, 126, 105, 76, 166, 287, 281, 83, 131, 122, 77, 262, 129, 267, 280, 342, 149, 239, 334, 159, 33, 292, 310, 319, 146, 268, 345, 127, 203, 98, 56, 228, 50, 347, 344, 200, 320, 191, 128, 179, 272, 210, 256, 296, 212, 321, 19, 53, 111, 275, 181, 245, 288, 11, 282, 109, 330, 220, 352, 41, 86, 113, 70, 230, 20, 57, 119, 199, 184, 107, 225, 61, 88, 152, 240, 232, 147, 217, 49, 304, 219, 35, 285, 224, 241, 153, 124, 218, 353, 273, 215, 198, 54, 115, 154, 295, 27, 162, 204, 349, 48, 143, 58, 308, 286, 102, 189, 174, 269, 227, 44, 24, 328, 190, 329, 266, 43, 260, 348, 42, 79, 337, 237, 178, 55, 226, 208, 97, 340, 303, 117, 213, 37, 85, 106, 13, 327, 315, 59, 12, 335, 30, 14, 186, 121, 51, 316, 96, 183, 84, 15, 78, 133, 196, 246, 318, 45, 248, 242, 16, 66, 134, 116, 202, 32, 193, 223, 62, 276, 72, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.43", "10 -0.28", "11 0.14", "12 0.14", "13 0.66", "14 0.06", "2 -0.57", "27 0.15", "6 0.14", "8 0.28", "9 -0.29" } }, { 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 { 7, 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 { "4", "1 2 acceptor", "1 7 hydrophobe", "3 10 11 12 hydrophobe", "5 3 4 5 6 9 hydrophobe" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }