PC-Compounds ::= { { id { id cid 9566279 }, 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 }, element { cl, cl, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 7, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 21, 22, 22, 23, 24, 24, 26, 26, 27, 28 }, aid2 { 17, 21, 9, 16, 10, 20, 24, 27, 20, 12, 12, 13, 25, 25, 37, 38, 27, 14, 15, 16, 20, 17, 18, 19, 21, 22, 29, 30, 31, 32, 23, 23, 33, 34, 25, 26, 28, 35, 28, 36 }, order { single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single } }, stereo { planar { left 10, ltop -1, lbottom 4, right 25, rtop 24, rbottom 11, parity opposite, type planar } }, 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 }, conformers { { x { { -26954, 10, -4 }, { -8825, 10, -4 }, { -51892, 10, -4 }, { -6762, 10, -4 }, { 38118, 10, -4 }, { -13573, 10, -4 }, { 72964, 10, -4 }, { 59759, 10, -4 }, { -47314, 10, -4 }, { 6095, 10, -4 }, { 13059, 10, -4 }, { 61315, 10, -4 }, { -34, 10, -1 }, { -29637, 10, -4 }, { -25835, 10, -4 }, { -41273, 10, -4 }, { -21935, 10, -4 }, { -21832, 10, -4 }, { -44395, 10, -4 }, { -16381, 10, -4 }, { -14032, 10, -4 }, { -13927, 10, -4 }, { -10027, 10, -4 }, { 29075, 10, -4 }, { 14996, 10, -4 }, { 34539, 10, -4 }, { 50167, 10, -4 }, { 48507, 10, -4 }, { -24759, 10, -4 }, { -40447, 10, -4 }, { -39985, 10, -4 }, { -55197, 10, -4 }, { -10799, 10, -4 }, { -3859, 10, -4 }, { 29471, 10, -4 }, { 56338, 10, -4 }, { 20747, 10, -4 }, { 37, 10, -2 } }, y { { -14605, 10, -4 }, { -40537, 10, -4 }, { 12483, 10, -4 }, { 9124, 10, -4 }, { -6, 10, -2 }, { 3099, 10, -3 }, { 2104, 10, -4 }, { -15231, 10, -4 }, { -523, 10, -4 }, { 14599, 10, -4 }, { -8235, 10, -4 }, { -278, 10, -3 }, { 418, 10, -4 }, { 13623, 10, -4 }, { -11362, 10, -4 }, { 20815, 10, -4 }, { -19113, 10, -4 }, { -14938, 10, -4 }, { 35041, 10, -4 }, { 18924, 10, -4 }, { -3044, 10, -3 }, { -26263, 10, -4 }, { -34014, 10, -4 }, { 9215, 10, -4 }, { 5213, 10, -4 }, { 214, 10, -2 }, { 5579, 10, -4 }, { 19114, 10, -4 }, { -9018, 10, -4 }, { 38577, 10, -4 }, { 4108, 10, -3 }, { 3682, 10, -3 }, { -29038, 10, -4 }, { -428, 10, -2 }, { 30872, 10, -4 }, { 2647, 10, -3 }, { -14815, 10, -4 }, { -11937, 10, -4 } }, z { { 22883, 10, -4 }, { 17943, 10, -4 }, { -1364, 10, -4 }, { -626, 10, -4 }, { -822, 10, -4 }, { 2264, 10, -4 }, { 351, 10, -4 }, { -23, 10, -2 }, { -3094, 10, -4 }, { 487, 10, -4 }, { -2562, 10, -4 }, { -578, 10, -4 }, { -2614, 10, -4 }, { -624, 10, -4 }, { -4073, 10, -4 }, { 96, 10, -4 }, { 6848, 10, -4 }, { -16947, 10, -4 }, { 2039, 10, -4 }, { 477, 10, -4 }, { 4894, 10, -4 }, { -18902, 10, -4 }, { -798, 10, -3 }, { 298, 10, -4 }, { -577, 10, -4 }, { 208, 10, -3 }, { 302, 10, -4 }, { 2101, 10, -4 }, { -2559, 10, -3 }, { 11614, 10, -4 }, { -5952, 10, -4 }, { 2008, 10, -4 }, { -28925, 10, -4 }, { -9694, 10, -4 }, { 3246, 10, -4 }, { 3283, 10, -4 }, { -3303, 10, -4 }, { -3389, 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 "0091F84700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601345, 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 { 55915, 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 { "10411042 1 17980195619769342463", "10483366 6 18058148700919203319", "107951 10 18334016077505964523", "11315181 36 17060340760250022256", "11370993 144 18408881863138252214", "11524674 6 17489301971573094364", "12788726 201 18193541480083477931", "13135754 10 17241910841521841091", "138480 1 17403176998120665855", "14659021 117 17981304987919333458", "15042514 8 18265336303848334979", "15131766 46 15938401384042110084", "15361156 5 18341339985083430294", "15927050 60 18410009893386400667", "16719943 64 18409446968838429082", "17844677 252 18265621051553234492", "20554085 129 17914591896824409569", "21065198 57 18340766056919864752", "21133410 171 17118539066145476422", "21133410 52 15535858336595310036", "23559900 14 18341325682705788224", "23728640 28 18340485681406964823", "249057 3 18410011035742050612", "3383291 50 18336260262485241179", "3411729 13 18051416167852232561", "4015057 19 17845355808088926761", "4073 2 18335701702573373928", "484985 159 17968652851678854763", "497634 4 16516537757648528038", "5104073 3 18339354271410750408", "5265222 85 18341620360480006068", "5309563 4 16968582373878326475", "5364581 5 17912343619089902000", "559249 180 18411415077682918052", "59755656 520 17967529077606191402", "6138700 20 18412260645306433615", "70251023 43 17405695364995746631", "7288768 16 17967251979359807515", "9981440 41 18337961104046766787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52483, 10, -2 }, { 1245, 10, -2 }, { 447, 10, -2 }, { 128, 10, -2 }, { 2471, 10, -2 }, { 174, 10, -2 }, { -2, 10, -1 }, { -567, 10, -2 }, { 0, 10, 0 }, { -464, 10, -2 }, { -82, 10, -2 }, { -125, 10, -2 }, { 148, 10, -2 }, { 28, 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 { 1132227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2909, 10, -1 } } } } }, 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, 281, 30, 377, 383, 215, 267, 276, 318, 315, 110, 349, 176, 101, 9, 325, 370, 5, 305, 226, 328, 70, 324, 137, 334, 293, 313, 338, 335, 322, 364, 248, 190, 378, 47, 385, 396, 302, 355, 96, 131, 331, 140, 368, 172, 394, 113, 373, 346, 237, 319, 393, 310, 103, 306, 294, 361, 74, 317, 212, 98, 37, 234, 297, 179, 353, 333, 214, 389, 40, 143, 340, 363, 240, 279, 18, 156, 354, 162, 147, 347, 39, 251, 314, 139, 4, 253, 258, 386, 275, 327, 274, 80, 309, 105, 229, 326, 316, 136, 210, 359, 390, 21, 283, 31, 54, 307, 269, 203, 129, 63, 232, 66, 380, 323, 170, 371, 198, 106, 287, 56, 3, 153, 291, 329, 343, 311, 344, 289, 261, 51, 35, 298, 259, 191, 82, 238, 59, 381, 356, 398, 296, 245, 195, 154, 222, 174, 155, 184, 57, 252, 206, 189, 92, 224, 199, 376, 320, 230, 109, 164, 243, 268, 16, 351, 337, 6, 379, 282, 227, 303, 81, 278, 165, 336, 7, 270, 60, 10, 272, 200, 299, 308, 182, 254, 175, 90, 11, 94, 127, 128, 250, 197, 375, 13, 27, 218, 86, 58, 330, 360, 342, 102, 44, 397, 76, 223, 285, 24, 67, 178, 221, 345, 208, 15, 288, 219, 280, 348, 205, 183, 277, 112, 72, 256, 225, 357, 100, 43, 89, 186, 71, 188, 117, 55, 292, 387, 284, 61, 65, 262, 273, 95, 2, 149, 304, 216, 45, 246, 366, 163, 93, 26, 257, 29, 166, 118, 69, 295, 111, 157, 152, 231, 97, 144, 99, 341, 264, 395, 392, 201, 374, 321, 108, 123, 271, 211, 369, 125, 79, 213, 87, 235, 133, 46, 181, 104, 151, 148, 119, 62, 192, 126, 196, 41, 75, 53, 48, 52, 177, 286, 209, 88, 28, 138, 362, 122, 228, 121, 84, 217, 372, 159, 168, 352, 384, 194, 167, 34, 180, 115, 150, 124, 158, 141, 193, 391, 68, 300, 14, 290, 266, 312, 255, 220, 260, 173, 263, 8, 187, 367, 78, 301, 17, 339, 265, 135, 120, 12, 358, 382, 207, 73, 239, 249, 332, 77, 350, 20, 185, 236, 134, 247, 146, 130, 132, 22, 142, 233, 244, 91, 42, 23, 204, 49, 388, 145, 19, 25, 85, 365, 107, 171, 160, 38, 116, 202, 32, 64, 36, 33, 83, 114, 50, 169, 161, 241, 242 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 -0.51", "11 -0.85", "12 0.96", "13 0.23", "14 -0.09", "15 0.05", "16 -0.04", "17 0.18", "18 -0.15", "19 0.18", "2 -0.18", "20 0.81", "21 0.18", "22 -0.15", "23 -0.15", "24 0.05", "25 0.58", "26 -0.15", "27 0.22", "28 -0.15", "29 0.15", "3 -0.02", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "4 -0.09", "5 -0.28", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.41" } }, { 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 { 6, 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 { "11", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "1 9 acceptor", "3 10 11 25 cation", "5 3 9 13 14 16 rings", "5 5 24 26 27 28 rings", "6 15 17 18 21 22 23 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }