PC-Compounds ::= { { id { id cid 23723882 }, 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, 57 }, element { cl, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 22, 13, 17, 15, 20, 13, 24, 57, 10, 11, 14, 8, 9, 12, 13, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 42, 43, 18, 19, 21, 44, 45, 22, 46, 23, 47, 25, 26, 48, 49, 50, 24, 24, 51, 27, 52, 28, 53, 29, 54, 29, 55, 56 }, order { single, single, single, single, single, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 60518, 10, -4 }, { -14542, 10, -4 }, { -39351, 10, -4 }, { -12476, 10, -4 }, { 78932, 10, -4 }, { 21258, 10, -4 }, { -6087, 10, -4 }, { -2995, 10, -4 }, { 6498, 10, -4 }, { 9804, 10, -4 }, { 18962, 10, -4 }, { -16965, 10, -4 }, { -11376, 10, -4 }, { 33505, 10, -4 }, { -29495, 10, -4 }, { 45598, 10, -4 }, { -19628, 10, -4 }, { 47308, 10, -4 }, { 54863, 10, -4 }, { -52447, 10, -4 }, { -22643, 10, -4 }, { 58514, 10, -4 }, { 66068, 10, -4 }, { 67895, 10, -4 }, { -56101, 10, -4 }, { -61931, 10, -4 }, { -69426, 10, -4 }, { -75257, 10, -4 }, { -79004, 10, -4 }, { -11072, 10, -4 }, { -1918, 10, -4 }, { 506, 10, -3 }, { 849, 10, -3 }, { 8437, 10, -4 }, { 11688, 10, -4 }, { 27264, 10, -4 }, { 1786, 10, -3 }, { -1949, 10, -3 }, { -1368, 10, -3 }, { 32535, 10, -4 }, { 35247, 10, -4 }, { -33016, 10, -4 }, { -27754, 10, -4 }, { -12149, 10, -4 }, { -28792, 10, -4 }, { 40103, 10, -4 }, { 53559, 10, -4 }, { -13607, 10, -4 }, { -29974, 10, -4 }, { -26561, 10, -4 }, { 73291, 10, -4 }, { -49027, 10, -4 }, { -59053, 10, -4 }, { -72362, 10, -4 }, { -82716, 10, -4 }, { -89382, 10, -4 }, { 84228, 10, -4 } }, y { { -26367, 10, -4 }, { 20944, 10, -4 }, { -14779, 10, -4 }, { 18531, 10, -4 }, { -2687, 10, -4 }, { -3475, 10, -4 }, { 305, 10, -4 }, { -7881, 10, -4 }, { 1074, 10, -4 }, { -3309, 10, -4 }, { 533, 10, -3 }, { -6696, 10, -4 }, { 14275, 10, -4 }, { 363, 10, -4 }, { -8306, 10, -4 }, { -526, 10, -4 }, { 34199, 10, -4 }, { -11661, 10, -4 }, { 9806, 10, -4 }, { -11885, 10, -4 }, { 40211, 10, -4 }, { -1248, 10, -3 }, { 8988, 10, -4 }, { -2156, 10, -4 }, { -8551, 10, -4 }, { -1231, 10, -3 }, { -5597, 10, -4 }, { -9357, 10, -4 }, { -6002, 10, -4 }, { -7176, 10, -4 }, { -18514, 10, -4 }, { 8001, 10, -4 }, { -8763, 10, -4 }, { 6661, 10, -4 }, { -10189, 10, -4 }, { 5106, 10, -4 }, { 15764, 10, -4 }, { -1455, 10, -4 }, { -16658, 10, -4 }, { 10496, 10, -4 }, { -638, 10, -3 }, { 1545, 10, -4 }, { -14673, 10, -4 }, { 40304, 10, -4 }, { 33802, 10, -4 }, { -19803, 10, -4 }, { 18531, 10, -4 }, { 40498, 10, -4 }, { 34104, 10, -4 }, { 5037, 10, -3 }, { 17109, 10, -4 }, { -8408, 10, -4 }, { -14915, 10, -4 }, { -3049, 10, -4 }, { -9674, 10, -4 }, { -3719, 10, -4 }, { 536, 10, -3 } }, z { { 17108, 10, -4 }, { 7284, 10, -4 }, { 6603, 10, -4 }, { -15597, 10, -4 }, { 15128, 10, -4 }, { -11207, 10, -4 }, { -69, 10, -3 }, { -13342, 10, -4 }, { 8122, 10, -4 }, { -2039, 10, -3 }, { 315, 10, -4 }, { 7042, 10, -4 }, { -4178, 10, -4 }, { -18226, 10, -4 }, { -1324, 10, -4 }, { -9301, 10, -4 }, { 5481, 10, -4 }, { -1196, 10, -4 }, { -9309, 10, -4 }, { 3772, 10, -4 }, { 19043, 10, -4 }, { 7071, 10, -4 }, { -1044, 10, -4 }, { 7146, 10, -4 }, { -9219, 10, -4 }, { 13924, 10, -4 }, { -12096, 10, -4 }, { 11045, 10, -4 }, { -1965, 10, -4 }, { -20724, 10, -4 }, { -10786, 10, -4 }, { 16506, 10, -4 }, { 12604, 10, -4 }, { -24754, 10, -4 }, { -28727, 10, -4 }, { 745, 10, -3 }, { -2931, 10, -4 }, { 1636, 10, -3 }, { 10326, 10, -4 }, { -22353, 10, -4 }, { -26714, 10, -4 }, { -4587, 10, -4 }, { -10046, 10, -4 }, { 301, 10, -4 }, { -513, 10, -4 }, { -132, 10, -3 }, { -15647, 10, -4 }, { 25223, 10, -4 }, { 24417, 10, -4 }, { 18037, 10, -4 }, { -1092, 10, -4 }, { -17453, 10, -4 }, { 2407, 10, -3 }, { -22238, 10, -4 }, { 18933, 10, -4 }, { -421, 10, -3 }, { 13793, 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 "0169FF6A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 767023, 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 { 35522, 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 15697997440227074582", "102385 1 17696205711904254567", "10930396 42 18129643297278443210", "12107698 1 18341611533905916472", "12516196 113 18272940448887817031", "12788726 201 18411138009321574123", "12857493 111 18131069338122572369", "13073987 5 18341609271027350528", "13533116 47 18113336423421457434", "13540713 4 17487069855378495572", "13914758 101 16515398551874837669", "14028597 1 18260834757072596203", "14118638 360 18408606934055411290", "14150022 121 17346324765158147673", "14294032 229 17418374683867944932", "15131766 46 14475810079267725514", "15183329 4 13912319092514984215", "15188451 53 18040432183902278630", "18006028 8 18341895212432522997", "19841028 212 16805874101449886042", "21792934 111 18410568505095474169", "21814621 53 16661214770860792245", "22079108 93 15195566801510790710", "22224240 67 16917351450005247342", "23559900 14 17823134686728409389", "23929065 36 18271803459138669713", "3009799 131 18259706726745890701", "3633792 109 17531521001781745091", "4258327 124 10735584851848391546", "5104073 3 18339919295938383226", "5219985 9 18343018917727440265", "5758199 1 15985110721191837263", "58083652 198 18271805774605921161", "5969126 39 18202001015157547085", "6441014 3 16887491751465743954", "6523845 18 16702032963573937196", "9689198 14 12967133817396960719" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57022, 10, -2 }, { 2233, 10, -2 }, { 265, 10, -2 }, { 173, 10, -2 }, { 274, 10, -2 }, { 338, 10, -2 }, { 13, 10, -2 }, { -1147, 10, -2 }, { -579, 10, -2 }, { 141, 10, -2 }, { -178, 10, -2 }, { -57, 10, -2 }, { 5, 10, -2 }, { -172, 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 { 1195163, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 322, 10, 0 } } } } }, 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, 224, 12, 196, 269, 290, 307, 138, 72, 105, 378, 204, 191, 21, 152, 383, 239, 390, 375, 113, 186, 214, 376, 284, 165, 39, 112, 233, 333, 37, 305, 274, 387, 283, 334, 392, 179, 192, 303, 137, 358, 332, 270, 160, 323, 195, 181, 102, 6, 220, 276, 384, 242, 200, 278, 148, 114, 139, 129, 277, 298, 251, 174, 41, 141, 294, 83, 108, 372, 180, 98, 118, 49, 366, 207, 322, 237, 183, 288, 91, 213, 370, 389, 231, 212, 51, 106, 35, 364, 193, 158, 93, 170, 281, 261, 252, 386, 360, 379, 123, 110, 99, 209, 185, 144, 40, 140, 177, 238, 128, 81, 354, 282, 157, 309, 324, 240, 302, 380, 59, 232, 391, 28, 279, 235, 94, 101, 230, 97, 38, 359, 168, 280, 318, 393, 89, 136, 30, 346, 321, 32, 176, 256, 188, 326, 194, 15, 285, 87, 130, 247, 221, 347, 163, 178, 171, 23, 206, 65, 33, 371, 243, 254, 127, 121, 104, 44, 197, 34, 1, 131, 134, 314, 19, 151, 190, 255, 311, 362, 122, 52, 56, 199, 146, 343, 167, 53, 61, 316, 169, 357, 25, 164, 267, 225, 119, 356, 124, 336, 319, 363, 57, 262, 258, 161, 47, 116, 329, 36, 229, 341, 300, 352, 335, 301, 31, 219, 145, 153, 184, 198, 24, 133, 75, 315, 304, 80, 263, 245, 377, 368, 241, 159, 16, 17, 92, 211, 77, 78, 103, 337, 5, 149, 257, 223, 85, 9, 117, 234, 58, 388, 73, 173, 115, 218, 126, 69, 353, 265, 264, 120, 361, 76, 250, 84, 260, 4, 266, 373, 107, 20, 382, 369, 66, 70, 342, 202, 182, 295, 88, 327, 3, 287, 317, 253, 216, 203, 349, 189, 289, 26, 95, 74, 293, 96, 367, 227, 162, 132, 236, 325, 330, 259, 381, 365, 187, 205, 11, 217, 210, 18, 201, 156, 43, 215, 79, 13, 109, 27, 248, 50, 348, 172, 125, 68, 296, 331, 385, 338, 208, 340, 48, 297, 64, 29, 55, 320, 344, 60, 272, 328, 143, 308, 271, 286, 67, 166, 142, 71, 150, 82, 374, 90, 222, 268, 292, 350, 339, 355, 111, 246, 351, 147, 155, 135, 100, 249, 154, 10, 22, 226, 291, 310, 228, 14, 306, 275, 8, 175, 45, 7, 313, 345, 63, 299, 86, 312, 273, 62, 42, 244, 54, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.27", "11 0.27", "13 0.66", "14 0.41", "15 0.28", "16 -0.14", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.08", "22 0.18", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.57", "46 0.15", "47 0.15", "5 -0.53", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.45", "6 -0.81", "7 0.06" } }, { 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 { 102, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "6 16 18 19 22 23 24 rings", "6 20 25 26 27 28 29 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 29, 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 3 } } }