PC-Compounds ::= { { id { id cid 30541 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 8, 12, 12, 14, 19, 20, 5, 6, 8, 21, 7, 22, 23, 10, 24, 25, 9, 26, 27, 28, 29, 11, 30, 31, 32, 33, 34, 35, 36, 37, 13, 15, 16, 17, 18, 17, 38, 18, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { 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, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 8, below 21, 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 }, conformers { { x { { -6169, 10, -4 }, { 1966, 10, -4 }, { 54743, 10, -4 }, { -29465, 10, -4 }, { -43741, 10, -4 }, { -28005, 10, -4 }, { -54278, 10, -4 }, { -19518, 10, -4 }, { -68428, 10, -4 }, { -31132, 10, -4 }, { -78975, 10, -4 }, { 3649, 10, -4 }, { 17069, 10, -4 }, { 42002, 10, -4 }, { 27583, 10, -4 }, { 18607, 10, -4 }, { 40189, 10, -4 }, { 31211, 10, -4 }, { 58635, 10, -4 }, { 64055, 10, -4 }, { -2691, 10, -3 }, { -46605, 10, -4 }, { -43815, 10, -4 }, { -17728, 10, -4 }, { -34341, 10, -4 }, { -51566, 10, -4 }, { -54436, 10, -4 }, { -21128, 10, -4 }, { -20981, 10, -4 }, { -6861, 10, -3 }, { -71102, 10, -4 }, { -24412, 10, -4 }, { -29872, 10, -4 }, { -41448, 10, -4 }, { -76822, 10, -4 }, { -79351, 10, -4 }, { -88861, 10, -4 }, { 2629, 10, -3 }, { 10393, 10, -4 }, { 48401, 10, -4 }, { 32258, 10, -4 }, { 69524, 10, -4 }, { 55515, 10, -4 }, { 54317, 10, -4 }, { 71854, 10, -4 }, { 59028, 10, -4 }, { 69029, 10, -4 } }, y { { -5116, 10, -4 }, { -25375, 10, -4 }, { 881, 10, -3 }, { 1326, 10, -4 }, { -4529, 10, -4 }, { 13992, 10, -4 }, { 5256, 10, -4 }, { -9702, 10, -4 }, { -593, 10, -4 }, { 12063, 10, -4 }, { 916, 10, -3 }, { -13995, 10, -4 }, { -801, 10, -3 }, { 3118, 10, -4 }, { -16261, 10, -4 }, { 5621, 10, -4 }, { -10636, 10, -4 }, { 11247, 10, -4 }, { 20837, 10, -4 }, { 2787, 10, -4 }, { 4413, 10, -4 }, { -7958, 10, -4 }, { -13434, 10, -4 }, { 17744, 10, -4 }, { 22003, 10, -4 }, { 8376, 10, -4 }, { 14289, 10, -4 }, { -129, 10, -2 }, { -18417, 10, -4 }, { -9556, 10, -4 }, { -3791, 10, -4 }, { 4798, 10, -4 }, { 21556, 10, -4 }, { 878, 10, -3 }, { 12311, 10, -4 }, { 18084, 10, -4 }, { 4469, 10, -4 }, { -2698, 10, -3 }, { 12149, 10, -4 }, { -17259, 10, -4 }, { 22001, 10, -4 }, { 22073, 10, -4 }, { 20497, 10, -4 }, { 29711, 10, -4 }, { 9897, 10, -4 }, { -368, 10, -4 }, { -586, 10, -3 } }, z { { 837, 10, -4 }, { 8141, 10, -4 }, { -4131, 10, -4 }, { -1496, 10, -4 }, { -1788, 10, -4 }, { 7233, 10, -4 }, { -7077, 10, -4 }, { 2483, 10, -4 }, { -7165, 10, -4 }, { 22009, 10, -4 }, { -12163, 10, -4 }, { 4042, 10, -4 }, { 1909, 10, -4 }, { -2079, 10, -4 }, { -1518, 10, -4 }, { 3408, 10, -4 }, { -3534, 10, -4 }, { 1392, 10, -4 }, { 2959, 10, -4 }, { -13462, 10, -4 }, { -11733, 10, -4 }, { 8227, 10, -4 }, { -8208, 10, -4 }, { 6377, 10, -4 }, { 3273, 10, -4 }, { -17236, 10, -4 }, { -886, 10, -4 }, { 1284, 10, -3 }, { -4024, 10, -4 }, { -13479, 10, -4 }, { 2977, 10, -4 }, { 26659, 10, -4 }, { 27324, 10, -4 }, { 23549, 10, -4 }, { -22422, 10, -4 }, { -5836, 10, -4 }, { -12035, 10, -4 }, { -269, 10, -3 }, { 6208, 10, -4 }, { -6121, 10, -4 }, { 2513, 10, -4 }, { 2958, 10, -4 }, { 1346, 10, -3 }, { -1786, 10, -4 }, { -16412, 10, -4 }, { -22675, 10, -4 }, { -8945, 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 "0000774D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 551028, 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 { 30449, 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 17758951533651829082", "12236239 1 18202283572407422345", "12553582 1 10447652335936519220", "12730499 353 18408609158005147010", "13533116 47 18201152157567893119", "13551218 46 8286208257861158529", "13668630 136 14189582927033339916", "13673619 4 13830129503723487163", "13685833 64 10952051164848372927", "14123256 10 18202844361828886965", "14251757 52 16733272330681141212", "14251764 30 13830130585738682337", "14528608 73 18410287004733613895", "14931854 50 18273218581710395973", "15183329 4 18202010902293179230", "15475509 35 13038631679203251070", "15527383 91 8286198348949522318", "16994733 274 17604424090978104701", "1813 80 12031796889604341146", "18335252 98 18335706070455309227", "20157964 124 18335700524692161302", "20281389 69 17821721732545240772", "20612939 158 18337113371928668970", "21150785 3 15841551903559033584", "21424621 283 16806162126599823277", "21521239 73 17704078369783345406", "221357 26 17918274246742982392", "2297311 6 15985104103084577161", "23402655 69 18343865519799666526", "23559900 14 18058722645207822689", "23622692 88 11241972568888939211", "246663 6 14405183998045649733", "29717793 49 17774724177510161758", "3004659 81 13110964244882969786", "312425 54 13118285923046439092", "335352 9 18411424999817124934", "34797466 226 15554439726179041592", "351380 3 10592049046333939884", "3545911 37 18410294730926189543", "4340502 62 15068335705221527272", "465052 167 10447640340472526681", "5104073 3 18335426785753443938", "5207 217 18409448111600143699", "59682541 52 17988371390680138454", "59755656 520 17749382698196847771", "6025842 7 18341612577709875374", "8863177 126 12391212968516329533" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39487, 10, -2 }, { 1852, 10, -2 }, { 183, 10, -2 }, { 117, 10, -2 }, { 1512, 10, -2 }, { 25, 10, -2 }, { 29, 10, -2 }, { -773, 10, -2 }, { -907, 10, -2 }, { -155, 10, -2 }, { 51, 10, -2 }, { 103, 10, -2 }, { -34, 10, -2 }, { -12, 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 { 783887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2354, 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, 445, 276, 204, 296, 348, 117, 349, 197, 471, 418, 431, 272, 71, 484, 244, 118, 232, 346, 332, 341, 45, 470, 128, 483, 446, 417, 485, 52, 99, 458, 340, 403, 479, 165, 130, 472, 110, 180, 399, 400, 251, 469, 150, 421, 168, 456, 409, 261, 155, 367, 453, 79, 3, 353, 394, 410, 41, 24, 448, 228, 476, 430, 175, 298, 383, 93, 208, 277, 129, 482, 450, 273, 283, 303, 292, 414, 451, 282, 209, 249, 358, 312, 241, 250, 267, 182, 158, 142, 481, 2, 183, 387, 432, 195, 375, 14, 491, 74, 396, 415, 265, 218, 278, 184, 361, 320, 48, 224, 395, 4, 75, 462, 422, 90, 174, 171, 363, 357, 20, 441, 294, 381, 147, 385, 401, 256, 270, 324, 10, 203, 343, 187, 189, 30, 221, 127, 442, 196, 488, 55, 36, 474, 435, 444, 384, 138, 392, 274, 186, 229, 101, 382, 295, 311, 389, 242, 304, 308, 108, 35, 420, 233, 46, 305, 351, 82, 407, 146, 149, 192, 460, 475, 26, 408, 405, 83, 443, 123, 379, 464, 216, 236, 257, 11, 31, 423, 211, 125, 459, 359, 404, 72, 112, 425, 467, 393, 334, 473, 390, 148, 440, 290, 350, 271, 452, 81, 28, 161, 433, 102, 372, 107, 468, 487, 337, 58, 200, 191, 240, 103, 16, 37, 18, 254, 96, 398, 133, 7, 15, 428, 43, 95, 322, 356, 167, 325, 156, 327, 119, 145, 86, 301, 465, 386, 289, 166, 339, 8, 29, 285, 336, 259, 33, 226, 217, 374, 429, 126, 179, 120, 140, 56, 169, 299, 300, 238, 288, 235, 454, 220, 215, 286, 436, 377, 193, 64, 113, 262, 269, 143, 213, 362, 163, 91, 319, 344, 131, 61, 230, 188, 25, 54, 287, 466, 111, 412, 439, 302, 280, 255, 426, 438, 59, 252, 370, 480, 21, 73, 17, 352, 66, 281, 100, 207, 338, 139, 419, 490, 109, 345, 9, 317, 373, 135, 170, 333, 42, 92, 198, 154, 489, 206, 77, 457, 376, 32, 291, 49, 44, 76, 307, 199, 268, 84, 424, 455, 94, 245, 89, 328, 397, 447, 122, 177, 153, 219, 67, 402, 23, 22, 132, 364, 12, 347, 6, 246, 449, 63, 105, 411, 57, 98, 151, 247, 114, 210, 115, 39, 51, 47, 263, 380, 205, 437, 40, 137, 461, 134, 354, 391, 201, 172, 406, 355, 178, 194, 176, 50, 69, 190, 314, 160, 306, 5, 331, 70, 152, 329, 141, 378, 477, 65, 275, 85, 78, 297, 264, 53, 478, 80, 369, 323, 68, 234, 173, 27, 360, 309, 144, 227, 185, 19, 258, 335, 313, 239, 330, 321, 104, 116, 136, 368, 366, 62, 34, 124, 315, 212, 159, 223, 13, 316, 248, 310, 97, 260, 121, 365, 38, 416, 266, 318, 253, 60, 279, 231, 293, 434, 87, 225, 342, 157, 427, 181, 88, 106, 222, 164, 162, 243, 463, 284, 237, 326, 388, 486, 214, 371, 202, 413 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.43", "12 0.63", "13 0.09", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.57", "20 0.37", "3 -0.84", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "8 0.28" } }, { 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 { 9, 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 { "6", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 cation", "5 4 5 6 7 9 hydrophobe", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }