PC-Compounds ::= { { id { id cid 66875464 }, 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, 53, 54, 55, 56 }, element { s, f, o, o, o, o, n, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31 }, aid2 { 11, 14, 32, 9, 18, 19, 28, 33, 56, 33, 10, 12, 37, 11, 15, 10, 11, 34, 35, 36, 13, 38, 39, 16, 17, 15, 20, 21, 19, 40, 22, 41, 26, 27, 23, 24, 42, 25, 43, 23, 44, 45, 25, 46, 47, 29, 48, 30, 49, 31, 33, 50, 32, 51, 32, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 34, parity any, type tetrahedral }, tetrahedral { center 28, above 4, top 31, bottom 33, below 50, 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, 53, 54, 55, 56 }, conformers { { x { { -44345, 10, -4 }, { 11738, 10, -4 }, { -14257, 10, -4 }, { 51808, 10, -4 }, { 58511, 10, -4 }, { 7169, 10, -3 }, { 1813, 10, -4 }, { -40453, 10, -4 }, { -19725, 10, -4 }, { -12647, 10, -4 }, { -3437, 10, -3 }, { 8229, 10, -4 }, { 23157, 10, -4 }, { -58231, 10, -4 }, { -54144, 10, -4 }, { 30662, 10, -4 }, { 29484, 10, -4 }, { -7809, 10, -4 }, { 44492, 10, -4 }, { -71762, 10, -4 }, { -63972, 10, -4 }, { 43313, 10, -4 }, { 50818, 10, -4 }, { -81285, 10, -4 }, { -77462, 10, -4 }, { -14658, 10, -4 }, { 5644, 10, -4 }, { 48656, 10, -4 }, { -8055, 10, -4 }, { 12247, 10, -4 }, { 44633, 10, -4 }, { 5399, 10, -4 }, { 60883, 10, -4 }, { -17565, 10, -4 }, { -16848, 10, -4 }, { -14673, 10, -4 }, { 3766, 10, -4 }, { 4063, 10, -4 }, { 6268, 10, -4 }, { 25729, 10, -4 }, { 23777, 10, -4 }, { -74821, 10, -4 }, { -61097, 10, -4 }, { 4824, 10, -3 }, { 61587, 10, -4 }, { -91815, 10, -4 }, { -85009, 10, -4 }, { -25167, 10, -4 }, { 11039, 10, -4 }, { 40582, 10, -4 }, { -13389, 10, -4 }, { 22724, 10, -4 }, { 41932, 10, -4 }, { 36118, 10, -4 }, { 52836, 10, -4 }, { 66437, 10, -4 } }, y { { -6234, 10, -4 }, { 50167, 10, -4 }, { 6281, 10, -4 }, { -10069, 10, -4 }, { 24705, 10, -4 }, { 6268, 10, -4 }, { -15453, 10, -4 }, { -2927, 10, -4 }, { -289, 10, -3 }, { -16557, 10, -4 }, { -3829, 10, -4 }, { -28404, 10, -4 }, { -27535, 10, -4 }, { -6107, 10, -4 }, { -4214, 10, -4 }, { -1911, 10, -3 }, { -35146, 10, -4 }, { 17176, 10, -4 }, { -18298, 10, -4 }, { -7578, 10, -4 }, { -3781, 10, -4 }, { -34332, 10, -4 }, { -2591, 10, -3 }, { -711, 10, -3 }, { -5238, 10, -4 }, { 26171, 10, -4 }, { 19326, 10, -4 }, { 3842, 10, -4 }, { 37317, 10, -4 }, { 30471, 10, -4 }, { 8131, 10, -4 }, { 39467, 10, -4 }, { 11399, 10, -4 }, { 652, 10, -4 }, { -2367, 10, -3 }, { -20448, 10, -4 }, { -11814, 10, -4 }, { -35593, 10, -4 }, { -32404, 10, -4 }, { -13301, 10, -4 }, { -41751, 10, -4 }, { -9043, 10, -4 }, { -2323, 10, -4 }, { -40254, 10, -4 }, { -25311, 10, -4 }, { -8227, 10, -4 }, { -4901, 10, -4 }, { 24711, 10, -4 }, { 12362, 10, -4 }, { 5962, 10, -4 }, { 44336, 10, -4 }, { 32138, 10, -4 }, { 18733, 10, -4 }, { 2274, 10, -4 }, { 6508, 10, -4 }, { 29534, 10, -4 } }, z { { -15439, 10, -4 }, { -14335, 10, -4 }, { 6038, 10, -4 }, { 10613, 10, -4 }, { 4139, 10, -4 }, { 2869, 10, -4 }, { -3895, 10, -4 }, { 9842, 10, -4 }, { -3594, 10, -4 }, { -2105, 10, -4 }, { -1754, 10, -4 }, { -2215, 10, -4 }, { -3967, 10, -4 }, { -5217, 10, -4 }, { 802, 10, -3 }, { 4237, 10, -4 }, { -13797, 10, -4 }, { 981, 10, -4 }, { 2612, 10, -4 }, { -8662, 10, -4 }, { 18147, 10, -4 }, { -15425, 10, -4 }, { -7218, 10, -4 }, { 155, 10, -3 }, { 14788, 10, -4 }, { -7192, 10, -4 }, { 3978, 10, -4 }, { 10228, 10, -4 }, { -12363, 10, -4 }, { -1194, 10, -4 }, { 24231, 10, -4 }, { -9364, 10, -4 }, { 5462, 10, -4 }, { -13788, 10, -4 }, { -9329, 10, -4 }, { 7961, 10, -4 }, { -13221, 10, -4 }, { -9384, 10, -4 }, { 7817, 10, -4 }, { 11987, 10, -4 }, { -2027, 10, -3 }, { -18976, 10, -4 }, { 28521, 10, -4 }, { -23081, 10, -4 }, { -8535, 10, -4 }, { -902, 10, -4 }, { 22598, 10, -4 }, { -9529, 10, -4 }, { 1034, 10, -3 }, { 3094, 10, -4 }, { -18704, 10, -4 }, { 1137, 10, -4 }, { 24565, 10, -4 }, { 27839, 10, -4 }, { 31316, 10, -4 }, { 965, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FC704800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 845005, 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 { 61038, 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 { "10165383 225 18059572529900854154", "11763715 3 17904227852654495399", "12422481 6 18130227047753346477", "12516196 113 18336549326906442751", "1361 2 18413388756752532282", "13617811 41 18334868229498942164", "14020679 6 17968374670983998731", "14725015 67 18263635191793313466", "14840074 17 18272643571488437654", "14918310 93 17968927708633227268", "15081414 286 18412261739942767292", "15276724 80 18272368616562655039", "15328829 1 17703512177429892491", "15840311 113 17703794691809931267", "15961568 22 18409164416373072790", "1813 80 18200046032138738327", "19301679 30 18408322155521447641", "1979834 28 18341888623831404552", "21703447 108 18119804707892961290", "23522609 53 17131850754426865347", "24771293 8 18343581854357876059", "24771750 20 17827090806869590141", "394071 54 18411984688676909258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64226, 10, -2 }, { 1955, 10, -2 }, { 499, 10, -2 }, { 153, 10, -2 }, { 1919, 10, -2 }, { 411, 10, -2 }, { -35, 10, -2 }, { -776, 10, -2 }, { -641, 10, -2 }, { -724, 10, -2 }, { 31, 10, -1 }, { 21, 10, -2 }, { 19, 10, -2 }, { 192, 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 { 1373567, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 76, 260, 17, 70, 102, 167, 173, 27, 218, 11, 105, 160, 40, 152, 115, 142, 154, 49, 50, 131, 293, 32, 84, 106, 298, 305, 278, 73, 210, 258, 247, 338, 273, 4, 87, 138, 219, 240, 243, 295, 180, 101, 181, 337, 270, 149, 254, 54, 344, 280, 313, 127, 59, 133, 145, 96, 168, 104, 206, 205, 61, 94, 48, 170, 251, 189, 336, 34, 89, 55, 144, 68, 222, 171, 178, 236, 188, 14, 269, 169, 134, 156, 22, 326, 312, 82, 175, 229, 112, 261, 63, 316, 324, 39, 274, 150, 147, 214, 136, 296, 249, 215, 118, 231, 124, 98, 81, 235, 233, 246, 139, 202, 43, 122, 110, 259, 245, 207, 95, 30, 85, 80, 77, 323, 36, 197, 44, 97, 45, 284, 342, 116, 208, 262, 272, 56, 289, 277, 176, 137, 325, 213, 279, 253, 228, 290, 117, 88, 255, 153, 119, 18, 321, 333, 216, 209, 103, 220, 200, 16, 51, 288, 74, 46, 21, 317, 29, 248, 58, 79, 237, 341, 190, 192, 327, 301, 71, 164, 340, 92, 24, 264, 294, 91, 100, 65, 198, 23, 128, 174, 319, 304, 330, 239, 320, 93, 158, 299, 287, 300, 162, 75, 183, 234, 223, 343, 114, 109, 282, 140, 266, 26, 268, 20, 263, 121, 230, 69, 331, 72, 151, 108, 303, 196, 9, 52, 291, 78, 257, 35, 135, 307, 314, 113, 252, 265, 256, 179, 83, 217, 123, 311, 241, 292, 334, 332, 163, 99, 232, 244, 227, 107, 306, 25, 238, 195, 335, 143, 159, 203, 194, 31, 221, 146, 201, 155, 315, 62, 191, 8, 308, 276, 318, 47, 250, 193, 184, 302, 182, 111, 283, 166, 60, 177, 204, 161, 345, 42, 130, 148, 225, 86, 13, 286, 185, 38, 64, 37, 199, 224, 141, 187, 211, 172, 281, 275, 125, 90, 3, 157, 1, 126, 322, 285, 328, 212, 271, 297, 129, 132, 165, 66, 310, 7, 5, 186, 28, 19, 10, 226, 242, 6, 15, 120, 41, 67, 12, 309, 33, 53, 267, 57, 329, 339 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.08", "10 0.27", "11 0.2", "12 0.41", "13 -0.14", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.34", "29 -0.15", "3 -0.36", "30 -0.15", "32 0.19", "33 0.66", "37 0.36", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "51 0.15", "52 0.15", "56 0.5", "6 -0.57", "7 -0.9", "8 -0.57", "9 0.46" } }, { 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 { 1, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 acceptor", "3 5 6 33 anion", "5 1 8 11 14 15 rings", "6 13 16 17 19 22 23 rings", "6 14 15 20 21 24 25 rings", "6 18 26 27 29 30 32 rings" } } }, count { heavy-atom 33, 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 } } }