PC-Compounds ::= { { id { id cid 23509287 }, 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 }, element { s, o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 2, 3, 4, 16, 6, 7, 22, 23, 9, 24, 25, 8, 26, 27, 10, 30, 31, 11, 28, 29, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 17, 40, 41, 16, 18, 19, 42, 43, 44, 20, 45, 21, 46, 21, 47, 48 }, order { single, double, double, 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, double, double, single, single, single, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -42171, 10, -4 }, { -28819, 10, -4 }, { -51578, 10, -4 }, { -47864, 10, -4 }, { 22279, 10, -4 }, { 12035, 10, -4 }, { 36733, 10, -4 }, { 47504, 10, -4 }, { -2198, 10, -4 }, { 61769, 10, -4 }, { -12891, 10, -4 }, { 72055, 10, -4 }, { -27239, 10, -4 }, { 86503, 10, -4 }, { -32472, 10, -4 }, { -39294, 10, -4 }, { 96769, 10, -4 }, { -30269, 10, -4 }, { -44009, 10, -4 }, { -34986, 10, -4 }, { -41856, 10, -4 }, { 19931, 10, -4 }, { 21459, 10, -4 }, { 14261, 10, -4 }, { 12806, 10, -4 }, { 37585, 10, -4 }, { 38873, 10, -4 }, { -4264, 10, -4 }, { -2827, 10, -4 }, { 46478, 10, -4 }, { 45692, 10, -4 }, { 63626, 10, -4 }, { 62899, 10, -4 }, { -10382, 10, -4 }, { -1221, 10, -3 }, { 69993, 10, -4 }, { 70924, 10, -4 }, { -2697, 10, -3 }, { -33927, 10, -4 }, { 88588, 10, -4 }, { 87732, 10, -4 }, { 95225, 10, -4 }, { 96088, 10, -4 }, { 106891, 10, -4 }, { -25198, 10, -4 }, { -49339, 10, -4 }, { -3336, 10, -3 }, { -45524, 10, -4 } }, y { { -17588, 10, -4 }, { -23452, 10, -4 }, { -2075, 10, -3 }, { -19322, 10, -4 }, { -472, 10, -4 }, { 3234, 10, -4 }, { 2665, 10, -4 }, { -1341, 10, -4 }, { -8, 10, -4 }, { 1458, 10, -4 }, { 3264, 10, -4 }, { -285, 10, -3 }, { -607, 10, -4 }, { -25, 10, -4 }, { 6546, 10, -4 }, { -361, 10, -4 }, { -4521, 10, -4 }, { 20212, 10, -4 }, { 6537, 10, -4 }, { 27109, 10, -4 }, { 20272, 10, -4 }, { 4876, 10, -4 }, { -11182, 10, -4 }, { -224, 10, -3 }, { 13928, 10, -4 }, { 13429, 10, -4 }, { -2378, 10, -4 }, { 551, 10, -3 }, { -10676, 10, -4 }, { -12038, 10, -4 }, { 4013, 10, -4 }, { -3899, 10, -4 }, { 12161, 10, -4 }, { -2201, 10, -4 }, { 13854, 10, -4 }, { 2332, 10, -4 }, { -13584, 10, -4 }, { -11454, 10, -4 }, { 1659, 10, -4 }, { -5073, 10, -4 }, { 10725, 10, -4 }, { 599, 10, -4 }, { -15307, 10, -4 }, { -2258, 10, -4 }, { 2588, 10, -3 }, { 1545, 10, -4 }, { 37813, 10, -4 }, { 25647, 10, -4 } }, z { { 3935, 10, -4 }, { 5763, 10, -4 }, { 14792, 10, -4 }, { -9505, 10, -4 }, { -4249, 10, -4 }, { -14998, 10, -4 }, { -8239, 10, -4 }, { 1894, 10, -4 }, { -10396, 10, -4 }, { -2903, 10, -4 }, { -20886, 10, -4 }, { 7587, 10, -4 }, { -17079, 10, -4 }, { 3418, 10, -4 }, { -4878, 10, -4 }, { 5036, 10, -4 }, { 13697, 10, -4 }, { -3855, 10, -4 }, { 16207, 10, -4 }, { 7315, 10, -4 }, { 17346, 10, -4 }, { 5037, 10, -4 }, { -2021, 10, -4 }, { -24234, 10, -4 }, { -17295, 10, -4 }, { -10204, 10, -4 }, { -1775, 10, -3 }, { -1152, 10, -4 }, { -7909, 10, -4 }, { 4102, 10, -4 }, { 11295, 10, -4 }, { -12288, 10, -4 }, { -4996, 10, -4 }, { -30082, 10, -4 }, { -23612, 10, -4 }, { 17035, 10, -4 }, { 9554, 10, -4 }, { -16157, 10, -4 }, { -25479, 10, -4 }, { -6091, 10, -4 }, { 1644, 10, -4 }, { 23248, 10, -4 }, { 15432, 10, -4 }, { 10208, 10, -4 }, { -11589, 10, -4 }, { 24241, 10, -4 }, { 818, 10, -3 }, { 26042, 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 "0166B92700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 269223, 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 { 30515, 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 { "10 15 17561083596961732364", "11135926 11 12973878183405000648", "11315181 36 17967812760169608213", "12091667 2 16081365229273039284", "12596602 18 18261110803174207928", "12895837 130 11023834976286305419", "14729087 3 15482381003181944736", "14849402 71 18263086681942512428", "15021287 119 17240485819160454588", "15183329 4 16515680053518021330", "15716309 27 17167865262205237700", "17093844 174 17917423216448275180", "1754908 1 18187351135920648760", "17780758 139 18334576832556653973", "17870717 6 12252185203704631197", "18927931 339 15140684652502775092", "20281389 69 16558747906476325596", "21095123 145 18343301509790988270", "21307412 95 12108655007813959305", "21360442 43 10015567429497098388", "21756936 100 17918269844469855062", "22288116 15 9367334951851605624", "27216 239 17561092371854581957", "2838139 119 12607401109739163874", "328310 18 11743842460405457279", "328310 630 14261344800162478282", "3663271 9 18410291390132567674", "4169191 19 14620788328526946704", "4938544 92 18261955133172201397", "5104073 3 18200601285094098294", "6431902 208 15574714677624666736", "9953998 17 18411420596220248921", "999808 66 15864074243928713720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41841, 10, -2 }, { 2306, 10, -2 }, { 209, 10, -2 }, { 177, 10, -2 }, { 7469, 10, -2 }, { 21, 10, -2 }, { -21, 10, -2 }, { -232, 10, -2 }, { 1261, 10, -2 }, { -583, 10, -2 }, { 85, 10, -2 }, { -13, 10, -1 }, { 1, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 813054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2521, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 257, 252, 30, 155, 288, 64, 9, 174, 255, 254, 104, 290, 213, 101, 351, 191, 14, 315, 88, 224, 298, 312, 324, 100, 332, 337, 320, 8, 241, 140, 171, 230, 208, 196, 349, 17, 3, 16, 214, 316, 304, 327, 302, 118, 164, 50, 306, 72, 323, 293, 52, 55, 96, 159, 153, 168, 189, 7, 227, 21, 319, 195, 275, 47, 32, 198, 328, 281, 231, 246, 335, 289, 42, 322, 185, 59, 285, 277, 103, 297, 265, 161, 58, 200, 39, 108, 165, 314, 317, 169, 296, 243, 41, 228, 295, 80, 78, 352, 45, 99, 267, 276, 37, 38, 184, 299, 221, 143, 303, 301, 176, 86, 233, 334, 160, 326, 79, 97, 271, 178, 61, 321, 26, 333, 48, 308, 123, 75, 166, 292, 258, 69, 310, 34, 229, 266, 264, 19, 269, 199, 18, 25, 93, 236, 13, 250, 220, 70, 360, 22, 350, 173, 57, 193, 270, 272, 311, 62, 287, 330, 284, 248, 356, 11, 102, 110, 95, 359, 15, 27, 43, 130, 115, 235, 29, 182, 240, 119, 146, 65, 309, 247, 259, 127, 10, 239, 71, 162, 156, 28, 137, 253, 262, 209, 139, 98, 201, 1, 261, 263, 338, 331, 170, 113, 68, 218, 216, 197, 282, 67, 36, 54, 180, 63, 226, 256, 49, 105, 149, 76, 20, 225, 179, 77, 144, 232, 125, 283, 342, 94, 138, 339, 353, 157, 154, 268, 188, 325, 222, 114, 347, 234, 56, 35, 313, 134, 238, 187, 355, 172, 131, 132, 135, 117, 244, 215, 151, 206, 278, 83, 81, 87, 300, 345, 5, 186, 354, 53, 4, 121, 307, 107, 92, 280, 346, 133, 181, 24, 74, 91, 111, 279, 274, 46, 129, 116, 217, 219, 33, 84, 141, 305, 251, 147, 210, 122, 291, 85, 109, 23, 341, 294, 237, 340, 12, 126, 183, 31, 344, 273, 82, 90, 136, 203, 106, 211, 128, 73, 152, 167, 286, 148, 194, 6, 329, 318, 150, 66, 124, 175, 89, 223, 357, 142, 60, 358, 44, 260, 245, 120, 343, 336, 242, 204, 207, 145, 40, 158, 51, 212, 112, 177, 348, 163, 202, 205, 190, 249, 192 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 1.46", "13 0.14", "15 -0.14", "16 -0.01", "18 -0.15", "19 -0.15", "2 -0.82", "20 -0.15", "21 -0.15", "3 -0.82", "4 -0.82", "45 0.15", "46 0.15", "47 0.15", "48 0.15" } }, { 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 { 11, 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 { "6", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 15 16 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 } } }