PC-Compounds ::= { { id { id cid 68627653 }, 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 }, element { br, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 19, 19 }, aid2 { 15, 16, 5, 7, 5, 6, 19, 20, 21, 10, 11, 9, 12, 9, 13, 17, 22, 15, 23, 16, 24, 14, 25, 14, 26, 27, 18, 18, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -2535, 10, -3 }, { -40003, 10, -4 }, { 9889, 10, -4 }, { -11565, 10, -4 }, { 343, 10, -3 }, { -18852, 10, -4 }, { 21237, 10, -4 }, { 36191, 10, -4 }, { 24632, 10, -4 }, { -18634, 10, -4 }, { -26071, 10, -4 }, { 29401, 10, -4 }, { 44355, 10, -4 }, { 4096, 10, -3 }, { -25635, 10, -4 }, { -33073, 10, -4 }, { 39825, 10, -4 }, { -32855, 10, -4 }, { -17884, 10, -4 }, { 7488, 10, -4 }, { 5077, 10, -4 }, { 18231, 10, -4 }, { -13083, 10, -4 }, { -26329, 10, -4 }, { 27298, 10, -4 }, { 53406, 10, -4 }, { 4736, 10, -3 }, { 45957, 10, -4 }, { 30878, 10, -4 }, { 45437, 10, -4 }, { -38364, 10, -4 }, { -28603, 10, -4 }, { -12432, 10, -4 } }, y { { -23614, 10, -4 }, { -11284, 10, -4 }, { 13135, 10, -4 }, { 20675, 10, -4 }, { 20676, 10, -4 }, { 8088, 10, -4 }, { 6354, 10, -4 }, { -12406, 10, -4 }, { -551, 10, -3 }, { -248, 10, -4 }, { 4362, 10, -4 }, { 11323, 10, -4 }, { -7437, 10, -4 }, { 4427, 10, -4 }, { -1231, 10, -3 }, { -7701, 10, -4 }, { -25086, 10, -4 }, { -16038, 10, -4 }, { 32594, 10, -4 }, { 30865, 10, -4 }, { 16477, 10, -4 }, { -932, 10, -3 }, { 2647, 10, -4 }, { 10687, 10, -4 }, { 20677, 10, -4 }, { -12698, 10, -4 }, { 8332, 10, -4 }, { -22918, 10, -4 }, { -30532, 10, -4 }, { -31767, 10, -4 }, { -25402, 10, -4 }, { 3316, 10, -3 }, { 41972, 10, -4 } }, z { { -27144, 10, -4 }, { 21408, 10, -4 }, { 6531, 10, -4 }, { -1132, 10, -4 }, { -3656, 10, -4 }, { -973, 10, -4 }, { 2929, 10, -4 }, { 5771, 10, -4 }, { 9431, 10, -4 }, { -12155, 10, -4 }, { 10365, 10, -4 }, { -7231, 10, -4 }, { -4388, 10, -4 }, { -1089, 10, -3 }, { -11999, 10, -4 }, { 10521, 10, -4 }, { 12727, 10, -4 }, { -661, 10, -4 }, { 548, 10, -4 }, { -351, 10, -3 }, { -13667, 10, -4 }, { 17351, 10, -4 }, { -21053, 10, -4 }, { 19205, 10, -4 }, { -12331, 10, -4 }, { -7306, 10, -4 }, { -18748, 10, -4 }, { 2153, 10, -3 }, { 1593, 10, -3 }, { 6105, 10, -4 }, { -372, 10, -4 }, { 2169, 10, -4 }, { 281, 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 "04172CC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 58047, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "10090160 65 18045781453974715972", "10616163 171 18336551495431871370", "11552529 35 16414624003410887526", "11578080 2 17844788443257395865", "11725454 13 14188472343290968377", "12403259 327 15913059737008038899", "12553582 1 18338796818239617382", "12596599 1 17703504497158377670", "12633257 1 17346886658280133179", "12670546 177 16081664390608511550", "12714826 92 18273216361307236656", "12824470 246 17700118092098219359", "13103583 49 18123502529301073915", "13911987 19 17390809008505982292", "15239191 94 18412263943408761082", "15375462 189 18340494447176759680", "15537594 2 18339935903865097854", "16752209 62 18268976618864090013", "17349148 13 17202767145915918287", "18522851 12 18341898532009700350", "20261772 1 18201726158245157822", "20291156 8 18409731789409774044", "20442098 301 18343862204121636028", "20775530 9 17698422661915957343", "212916 134 16629704867926471891", "21315759 227 17603584093494552386", "21634736 98 18335138704921527564", "21713013 43 16805322205913842115", "21731516 1 18340761636817937221", "235170 7 16298104323878007550", "23598288 3 18337955571490663973", "23728640 28 18055618539298899333", "3027735 51 17559654188885532095", "4921388 177 16153713115528371953", "602551 16 17418374718644258774", "6328613 192 9439403541538281918", "85463 6 18130210636271689662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38381, 10, -2 }, { 871, 10, -2 }, { 301, 10, -2 }, { 181, 10, -2 }, { 647, 10, -2 }, { 73, 10, -2 }, { -13, 10, -2 }, { -506, 10, -2 }, { 127, 10, -2 }, { -152, 10, -2 }, { -8, 10, -1 }, { -136, 10, -2 }, { -139, 10, -2 }, { -182, 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 { 80234, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 233, 413, 339, 279, 157, 230, 446, 156, 360, 44, 278, 186, 36, 346, 131, 150, 193, 74, 247, 203, 418, 369, 281, 213, 395, 138, 402, 228, 302, 451, 152, 420, 261, 103, 69, 106, 285, 431, 283, 164, 42, 35, 448, 442, 266, 263, 277, 453, 177, 151, 197, 129, 112, 268, 403, 430, 39, 258, 373, 436, 212, 158, 354, 40, 166, 221, 401, 425, 396, 68, 246, 155, 61, 326, 172, 456, 255, 225, 298, 175, 43, 79, 130, 327, 404, 325, 205, 45, 86, 429, 71, 317, 347, 410, 87, 160, 162, 386, 224, 399, 435, 75, 77, 13, 308, 174, 240, 218, 92, 407, 192, 262, 165, 65, 70, 305, 398, 93, 34, 105, 426, 53, 107, 254, 414, 78, 391, 264, 89, 437, 433, 126, 46, 84, 19, 195, 55, 353, 384, 62, 409, 397, 81, 52, 243, 58, 180, 101, 355, 118, 198, 423, 159, 142, 199, 377, 49, 132, 163, 127, 422, 287, 91, 57, 314, 341, 95, 11, 191, 380, 25, 204, 296, 121, 251, 169, 428, 447, 88, 383, 345, 100, 32, 299, 343, 153, 320, 416, 28, 408, 272, 63, 171, 104, 441, 206, 134, 275, 400, 109, 381, 202, 154, 64, 307, 321, 97, 187, 300, 449, 22, 141, 200, 125, 427, 385, 37, 59, 439, 310, 434, 120, 267, 259, 140, 444, 392, 334, 144, 443, 185, 389, 242, 236, 311, 328, 210, 322, 290, 220, 361, 3, 176, 29, 415, 257, 454, 297, 67, 114, 222, 167, 41, 406, 324, 201, 239, 269, 21, 393, 333, 98, 424, 291, 260, 394, 405, 417, 184, 232, 249, 445, 4, 244, 256, 102, 379, 452, 432, 335, 188, 367, 270, 183, 27, 148, 208, 318, 139, 382, 123, 265, 390, 16, 207, 286, 411, 351, 273, 26, 331, 241, 352, 388, 274, 128, 315, 364, 122, 336, 235, 323, 31, 66, 284, 133, 455, 365, 227, 6, 51, 113, 223, 231, 356, 295, 306, 319, 330, 358, 56, 2, 252, 316, 116, 137, 363, 412, 214, 304, 80, 147, 289, 350, 271, 357, 146, 99, 238, 348, 450, 370, 73, 5, 226, 47, 362, 33, 119, 301, 115, 282, 72, 216, 196, 149, 337, 342, 178, 54, 90, 293, 387, 438, 276, 14, 217, 209, 170, 12, 7, 349, 329, 250, 288, 23, 135, 17, 338, 60, 108, 312, 211, 359, 313, 50, 292, 189, 24, 375, 96, 136, 340, 8, 374, 82, 76, 303, 253, 366, 229, 219, 248, 234, 168, 10, 83, 421, 161, 309, 20, 215, 344, 332, 181, 30, 378, 371, 18, 245, 143, 173, 280, 419, 182, 372, 117, 368, 38, 194, 190, 110, 9, 15, 48, 85, 294, 440, 376, 237, 124, 179, 145, 111, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.11", "16 0.19", "17 0.14", "18 -0.15", "19 -0.3", "2 -0.19", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "4 -0.17", "5 0.42", "6 0.03", "7 0.08", "8 -0.14", "9 -0.15" } }, { 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 { 4, 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 { "5", "1 1 hydrophobe", "1 19 hydrophobe", "1 3 acceptor", "6 6 10 11 15 16 18 rings", "6 7 8 9 12 13 14 rings" } } }, count { heavy-atom 19, 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 } } }