PC-Compounds ::= { { id { id cid 369251 }, 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, 49, 50, 51, 52 }, element { f, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 22, 9, 15, 13, 14, 15, 21, 33, 21, 24, 42, 10, 11, 35, 13, 14, 36, 12, 16, 15, 17, 18, 21, 19, 37, 20, 38, 22, 23, 20, 39, 40, 25, 26, 41, 28, 29, 27, 43, 27, 44, 45, 30, 46, 31, 47, 32, 33, 32, 48, 49, 34, 50, 51, 52 }, order { single, single, single, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 35, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 14, below 36, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -55838, 10, -4 }, { -13722, 10, -4 }, { -40082, 10, -4 }, { -14278, 10, -4 }, { 2224, 10, -4 }, { -2492, 10, -4 }, { 71225, 10, -4 }, { 11782, 10, -4 }, { -14132, 10, -4 }, { -20047, 10, -4 }, { 104, 10, -4 }, { 7683, 10, -4 }, { -34672, 10, -4 }, { -11849, 10, -4 }, { -1061, 10, -4 }, { 6121, 10, -4 }, { 21384, 10, -4 }, { -4269, 10, -3 }, { 19967, 10, -4 }, { 2755, 10, -3 }, { -107, 10, -4 }, { -52954, 10, -4 }, { -39634, 10, -4 }, { 24608, 10, -4 }, { -60472, 10, -4 }, { -47151, 10, -4 }, { -5757, 10, -3 }, { 35553, 10, -4 }, { 25982, 10, -4 }, { 48205, 10, -4 }, { 38633, 10, -4 }, { 49746, 10, -4 }, { 59794, 10, -4 }, { 5819, 10, -3 }, { -20035, 10, -4 }, { -19877, 10, -4 }, { 308, 10, -4 }, { 27195, 10, -4 }, { 24929, 10, -4 }, { 38301, 10, -4 }, { -31751, 10, -4 }, { 11427, 10, -4 }, { -68586, 10, -4 }, { -44923, 10, -4 }, { -63431, 10, -4 }, { 34025, 10, -4 }, { 17843, 10, -4 }, { 39842, 10, -4 }, { 59497, 10, -4 }, { 68, 10, -1 }, { 5172, 10, -3 }, { 54265, 10, -4 } }, y { { -4979, 10, -4 }, { -2557, 10, -3 }, { -17607, 10, -4 }, { 4516, 10, -4 }, { -34471, 10, -4 }, { 18439, 10, -4 }, { 12732, 10, -4 }, { 7201, 10, -4 }, { -1948, 10, -3 }, { -5545, 10, -4 }, { -19677, 10, -4 }, { -25461, 10, -4 }, { -6702, 10, -4 }, { 299, 10, -3 }, { -29196, 10, -4 }, { -15236, 10, -4 }, { -2706, 10, -3 }, { 5658, 10, -4 }, { -16707, 10, -4 }, { -2258, 10, -3 }, { 10598, 10, -4 }, { 5793, 10, -4 }, { 1669, 10, -3 }, { 12426, 10, -4 }, { 17436, 10, -4 }, { 28334, 10, -4 }, { 28706, 10, -4 }, { 7841, 10, -4 }, { 22028, 10, -4 }, { 12996, 10, -4 }, { 27184, 10, -4 }, { 22668, 10, -4 }, { 8302, 10, -4 }, { -2268, 10, -4 }, { -26035, 10, -4 }, { -947, 10, -4 }, { -10708, 10, -4 }, { -31577, 10, -4 }, { -13262, 10, -4 }, { -23612, 10, -4 }, { 16735, 10, -4 }, { 263, 10, -4 }, { 17724, 10, -4 }, { 37099, 10, -4 }, { 37768, 10, -4 }, { 306, 10, -4 }, { 25987, 10, -4 }, { 34715, 10, -4 }, { 26837, 10, -4 }, { -4449, 10, -4 }, { 1465, 10, -4 }, { -11529, 10, -4 } }, z { { 16052, 10, -4 }, { 5416, 10, -4 }, { -621, 10, -4 }, { 14903, 10, -4 }, { 1963, 10, -3 }, { -11625, 10, -4 }, { 1016, 10, -3 }, { 3523, 10, -4 }, { -7771, 10, -4 }, { -6604, 10, -4 }, { -11799, 10, -4 }, { -1809, 10, -4 }, { -2333, 10, -4 }, { 3012, 10, -4 }, { 9192, 10, -4 }, { -23443, 10, -4 }, { -2786, 10, -4 }, { -628, 10, -4 }, { -24742, 10, -4 }, { -14472, 10, -4 }, { -2584, 10, -4 }, { 8605, 10, -4 }, { -835, 10, -3 }, { 682, 10, -4 }, { 10181, 10, -4 }, { -6774, 10, -4 }, { 2492, 10, -4 }, { 7838, 10, -4 }, { -9213, 10, -4 }, { 5025, 10, -4 }, { -12026, 10, -4 }, { -4907, 10, -4 }, { 12451, 10, -4 }, { 23325, 10, -4 }, { -1428, 10, -3 }, { -16549, 10, -4 }, { -31401, 10, -4 }, { 5172, 10, -4 }, { -33774, 10, -4 }, { -15651, 10, -4 }, { -15788, 10, -4 }, { 10958, 10, -4 }, { 17394, 10, -4 }, { -1279, 10, -3 }, { 3712, 10, -4 }, { 15506, 10, -4 }, { -15118, 10, -4 }, { -1976, 10, -3 }, { -7283, 10, -4 }, { 27669, 10, -4 }, { 31304, 10, -4 }, { 19045, 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 "0005A26300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 958002, 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 { 55914, 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 { "12107183 9 18260818316138240338", "12422481 6 18336255774180573780", "12597179 24 18343585139817953630", "12633257 1 18041548248281499838", "12741549 16 16195922065792483002", "12788726 201 17904208375061898263", "14466204 15 18342736346832761145", "14713325 29 18193562392257909099", "14790565 3 18337676441714075820", "15664445 248 17768260015744299279", "19246450 95 17899105288447910560", "20554085 129 17703496732068406104", "20642791 35 18196658397520414607", "20691752 17 18113620079856621535", "21033648 29 18335149652571528111", "23559900 14 18199763448395762262", "244849 19 17824571624277965875", "2838139 119 18059284470021951006", "3298306 158 18273497900676658876", "3411729 13 18341895143333186181", "3680242 22 18334009472162410922", "376196 1 18201996672655018774", "4093350 32 17131278947981340749", "4340502 62 18272374156822299740", "5104073 3 18337403626155597817", "5265222 85 18055074517957922244", "59755656 215 18272656693041074076", "6669772 16 18411699846594102894", "7226269 152 17988923396461238544", "9981440 41 18270965760011304210" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65223, 10, -2 }, { 1386, 10, -2 }, { 395, 10, -2 }, { 181, 10, -2 }, { 83, 10, -2 }, { 135, 10, -2 }, { -7, 10, -2 }, { -1296, 10, -2 }, { 624, 10, -2 }, { -24, 10, -2 }, { -5, 10, -1 }, { -15, 10, -1 }, { 77, 10, -2 }, { 44, 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 { 1449269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 267, 15, 12, 217, 157, 10, 116, 290, 225, 201, 113, 216, 192, 133, 134, 87, 42, 66, 314, 171, 71, 236, 109, 333, 45, 97, 11, 19, 17, 276, 329, 65, 78, 266, 188, 32, 250, 167, 332, 274, 190, 81, 306, 82, 14, 345, 270, 121, 320, 126, 342, 101, 336, 64, 156, 131, 331, 40, 8, 49, 7, 155, 353, 255, 56, 229, 268, 247, 90, 67, 249, 193, 100, 226, 136, 175, 350, 146, 63, 300, 54, 194, 285, 248, 198, 315, 328, 278, 234, 330, 196, 68, 295, 107, 96, 308, 104, 94, 39, 106, 294, 283, 359, 326, 173, 25, 318, 219, 221, 93, 57, 202, 149, 5, 203, 70, 224, 31, 334, 184, 117, 183, 254, 335, 230, 264, 297, 207, 132, 172, 220, 256, 35, 356, 127, 30, 241, 6, 358, 304, 210, 129, 178, 357, 99, 323, 282, 9, 185, 271, 47, 123, 280, 204, 343, 246, 166, 74, 240, 22, 164, 245, 298, 349, 239, 137, 13, 279, 2, 140, 177, 51, 27, 242, 16, 170, 208, 154, 158, 111, 347, 197, 305, 145, 29, 206, 79, 341, 302, 354, 60, 265, 153, 92, 55, 125, 59, 253, 118, 20, 150, 86, 209, 238, 223, 259, 301, 286, 48, 108, 75, 321, 231, 144, 77, 214, 346, 348, 128, 3, 41, 340, 307, 258, 102, 98, 181, 110, 36, 130, 103, 355, 152, 135, 293, 244, 227, 182, 124, 143, 324, 38, 37, 62, 162, 338, 228, 352, 232, 310, 257, 95, 317, 325, 237, 195, 187, 119, 200, 112, 169, 18, 21, 251, 296, 263, 44, 322, 275, 303, 34, 272, 174, 233, 33, 215, 23, 165, 176, 89, 163, 191, 213, 46, 151, 139, 273, 76, 189, 52, 262, 50, 84, 160, 43, 289, 339, 337, 26, 269, 292, 105, 28, 316, 312, 235, 122, 69, 147, 261, 61, 85, 83, 91, 72, 291, 319, 243, 327, 288, 4, 284, 199, 142, 313, 299, 218, 311, 179, 53, 344, 148, 309, 205, 159, 120, 211, 138, 73, 24, 186, 252, 88, 115, 180, 260, 281, 141, 114, 212, 80, 351, 222, 161, 287, 168, 277, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.19", "10 0.12", "11 -0.14", "12 0.09", "13 0.42", "14 0.51", "15 0.63", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.63", "22 0.19", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.09", "31 -0.15", "32 -0.15", "33 0.42", "34 0.06", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.55", "9 0.42" } }, { 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 { 84, 10, -1 } }, { 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 { "11", "1 10 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 2 9 11 12 15 rings", "6 11 12 16 17 19 20 rings", "6 18 22 23 25 26 27 rings", "6 24 28 29 30 31 32 rings" } } }, count { heavy-atom 34, 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 12 } } }