PC-Compound ::= { id { id cid 4181541 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 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, 12, 12, 12 }, aid2 { 10, 12, 34, 3, 4, 13, 14, 5, 15, 16, 6, 17, 18, 8, 19, 20, 7, 21, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 29, 30, 31, 32, 33, 35, 36, 37 }, 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, 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, 34, 35, 36, 37 }, conformers { { x { { 56842, 10, -4 }, { -6063, 10, -4 }, { 6494, 10, -4 }, { -19076, 10, -4 }, { 19494, 10, -4 }, { -32016, 10, -4 }, { -44675, 10, -4 }, { 32081, 10, -4 }, { -57239, 10, -4 }, { 45018, 10, -4 }, { -69873, 10, -4 }, { 69012, 10, -4 }, { -5697, 10, -4 }, { -6145, 10, -4 }, { 6083, 10, -4 }, { 6587, 10, -4 }, { -19248, 10, -4 }, { -1896, 10, -3 }, { 19636, 10, -4 }, { 19663, 10, -4 }, { -32113, 10, -4 }, { -32021, 10, -4 }, { -45008, 10, -4 }, { -44371, 10, -4 }, { 3172, 10, -3 }, { 3207, 10, -3 }, { -57504, 10, -4 }, { -57027, 10, -4 }, { 45237, 10, -4 }, { 44962, 10, -4 }, { -70072, 10, -4 }, { -70552, 10, -4 }, { -78729, 10, -4 }, { 56797, 10, -4 }, { 7772, 10, -3 }, { 69533, 10, -4 }, { 69758, 10, -4 } }, y { { 5062, 10, -4 }, { -4657, 10, -4 }, { 4084, 10, -4 }, { 3436, 10, -4 }, { -4027, 10, -4 }, { -4761, 10, -4 }, { 3825, 10, -4 }, { 471, 10, -3 }, { -4867, 10, -4 }, { -3465, 10, -4 }, { 3595, 10, -4 }, { -2934, 10, -4 }, { -11109, 10, -4 }, { -1128, 10, -3 }, { 10614, 10, -4 }, { 10631, 10, -4 }, { 10008, 10, -4 }, { 10025, 10, -4 }, { -10217, 10, -4 }, { -10901, 10, -4 }, { -11079, 10, -4 }, { -11529, 10, -4 }, { 10169, 10, -4 }, { 105, 10, -2 }, { 11158, 10, -4 }, { 11341, 10, -4 }, { -11709, 10, -4 }, { -11021, 10, -4 }, { -999, 10, -3 }, { -9902, 10, -4 }, { 10346, 10, -4 }, { 9625, 10, -4 }, { -2816, 10, -4 }, { 11142, 10, -4 }, { 3692, 10, -4 }, { -9357, 10, -4 }, { -9145, 10, -4 } }, z { { -155, 10, -4 }, { -178, 10, -4 }, { 251, 10, -4 }, { -43, 10, -3 }, { 629, 10, -4 }, { -638, 10, -4 }, { -316, 10, -4 }, { 251, 10, -4 }, { 368, 10, -4 }, { 24, 10, -4 }, { 363, 10, -4 }, { -168, 10, -4 }, { -9039, 10, -4 }, { 8565, 10, -4 }, { 9055, 10, -4 }, { -8551, 10, -4 }, { 8359, 10, -4 }, { -9206, 10, -4 }, { 9683, 10, -4 }, { -792, 10, -3 }, { -9604, 10, -4 }, { 7997, 10, -4 }, { -9255, 10, -4 }, { 838, 10, -3 }, { -8621, 10, -4 }, { 8996, 10, -4 }, { -8194, 10, -4 }, { 9436, 10, -4 }, { 8841, 10, -4 }, { -8859, 10, -4 }, { 8977, 10, -4 }, { -8749, 10, -4 }, { 864, 10, -4 }, { 8029, 10, -4 }, { -404, 10, -4 }, { -9019, 10, -4 }, { 8818, 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 "003FCE2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -40809, 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 18334294271717874507", "13533116 47 16805591543850882800", "14123238 8 18410011035208592327", "1420 363 17458347437537553819", "14251764 46 18411981364356384466", "17834076 25 18410292514469714275", "20281389 69 18333729117845376348", "20621476 8 18335139756850859541", "20645477 70 18200315407533498278", "20767249 213 18410575101842954597", "23402539 116 17918268770659303205", "23521765 1 18341894090834057575", "33684 2 18410854352042514659", "42788 4 18410573989451706180", "4463277 17 18410573989699963809", "8209 1 18410855460133443061" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24197, 10, -2 }, { 1954, 10, -2 }, { 78, 10, -2 }, { 61, 10, -2 }, { 159, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -21, 10, -2 }, { -7, 10, -2 }, { -7, 10, -2 }, { 0, 10, 0 }, { -4, 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 { 423451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 159, 10, 0 } } } } }, 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, 205, 39, 349, 237, 339, 137, 188, 362, 278, 22, 310, 133, 193, 144, 344, 100, 19, 44, 259, 7, 196, 290, 65, 57, 247, 340, 102, 86, 206, 331, 148, 35, 194, 26, 41, 327, 56, 38, 350, 53, 235, 94, 345, 265, 352, 245, 50, 67, 166, 277, 232, 224, 337, 261, 223, 30, 167, 15, 367, 317, 174, 45, 96, 116, 260, 8, 115, 92, 97, 287, 87, 227, 295, 213, 185, 16, 320, 293, 55, 48, 18, 323, 291, 2, 355, 289, 89, 336, 21, 120, 351, 76, 163, 179, 124, 309, 173, 316, 95, 338, 13, 81, 4, 361, 299, 322, 77, 219, 135, 267, 104, 17, 297, 130, 365, 40, 25, 285, 6, 164, 252, 47, 33, 302, 356, 129, 341, 251, 203, 34, 263, 366, 231, 5, 88, 192, 335, 10, 197, 14, 210, 181, 306, 69, 62, 303, 36, 359, 66, 78, 353, 107, 101, 364, 255, 184, 254, 128, 9, 332, 314, 324, 110, 168, 162, 153, 177, 360, 121, 280, 190, 3, 75, 155, 82, 161, 319, 208, 11, 105, 169, 195, 51, 270, 108, 28, 216, 132, 165, 281, 178, 180, 248, 329, 61, 342, 103, 109, 117, 313, 238, 275, 85, 266, 354, 239, 71, 113, 288, 118, 139, 156, 147, 146, 333, 346, 241, 334, 32, 250, 229, 217, 234, 99, 171, 142, 24, 222, 357, 27, 43, 242, 200, 276, 111, 37, 54, 273, 268, 225, 119, 74, 226, 31, 182, 264, 233, 211, 23, 187, 112, 240, 151, 106, 154, 127, 305, 204, 258, 221, 198, 80, 140, 257, 315, 149, 70, 63, 262, 363, 292, 246, 286, 308, 348, 157, 274, 253, 98, 83, 160, 189, 123, 59, 249, 58, 311, 347, 228, 283, 93, 29, 218, 304, 64, 256, 20, 330, 125, 183, 296, 52, 49, 79, 68, 358, 141, 202, 12, 134, 131, 73, 220, 172, 60, 343, 300, 191, 150, 294, 199, 42, 271, 307, 214, 136, 84, 230, 201, 145, 152, 236, 209, 90, 158, 126, 91, 244, 207, 114, 215, 176, 321, 143, 279, 170, 312, 243, 46, 301, 272, 175, 326, 284, 159, 212, 298, 325, 122, 328, 72, 138, 186, 282, 269, 318 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 -0.9", "10 0.27", "12 0.27", "34 0.36" } }, { 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 { 9, 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 cation", "1 1 donor", "1 11 hydrophobe" } } }, count { heavy-atom 12, 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 } }