PC-Compounds ::= { { id { id cid 3580213 }, 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 }, element { s, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 22 }, aid2 { 21, 11, 14, 12, 30, 13, 31, 15, 32, 11, 16, 17, 16, 22, 20, 22, 20, 34, 35, 21, 36, 37, 12, 23, 13, 24, 14, 25, 15, 26, 27, 28, 18, 19, 29, 19, 20, 21, 33 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 6, bottom 12, below 23, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 14, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 15, below 26, 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 }, conformers { { x { { -32017, 10, -4 }, { 21295, 10, -4 }, { 20088, 10, -4 }, { 42823, 10, -4 }, { 56648, 10, -4 }, { 82, 10, -4 }, { -10641, 10, -4 }, { -34861, 10, -4 }, { -46486, 10, -4 }, { -27851, 10, -4 }, { 13956, 10, -4 }, { 21198, 10, -4 }, { 3545, 10, -3 }, { 33327, 10, -4 }, { 448, 10, -2 }, { -1092, 10, -3 }, { -3968, 10, -4 }, { -22197, 10, -4 }, { -17705, 10, -4 }, { -34477, 10, -4 }, { -2546, 10, -3 }, { -23081, 10, -4 }, { 13858, 10, -4 }, { 17422, 10, -4 }, { 40521, 10, -4 }, { 31731, 10, -4 }, { 42746, 10, -4 }, { 46284, 10, -4 }, { 3202, 10, -4 }, { 10634, 10, -4 }, { 38316, 10, -4 }, { 63799, 10, -4 }, { -23733, 10, -4 }, { -552, 10, -2 }, { -46519, 10, -4 }, { -24299, 10, -4 }, { -33283, 10, -4 } }, y { { -33627, 10, -4 }, { -4911, 10, -4 }, { 22621, 10, -4 }, { 2161, 10, -4 }, { -1207, 10, -3 }, { 1493, 10, -4 }, { 22921, 10, -4 }, { 21821, 10, -4 }, { 1489, 10, -4 }, { -26339, 10, -4 }, { 5689, 10, -4 }, { 8907, 10, -4 }, { 5064, 10, -4 }, { -7298, 10, -4 }, { -10035, 10, -4 }, { 9674, 10, -4 }, { -11387, 10, -4 }, { 188, 10, -3 }, { -1144, 10, -3 }, { 8481, 10, -4 }, { -23222, 10, -4 }, { 28128, 10, -4 }, { 14232, 10, -4 }, { 3038, 10, -4 }, { 13139, 10, -4 }, { -16127, 10, -4 }, { -18958, 10, -4 }, { -1663, 10, -4 }, { -1945, 10, -3 }, { 24591, 10, -4 }, { -501, 10, -3 }, { -13823, 10, -4 }, { 3881, 10, -3 }, { 6618, 10, -4 }, { -8462, 10, -4 }, { -20604, 10, -4 }, { -34515, 10, -4 } }, z { { 8016, 10, -4 }, { 10899, 10, -4 }, { -1195, 10, -3 }, { -16925, 10, -4 }, { 5423, 10, -4 }, { 2583, 10, -4 }, { 5325, 10, -4 }, { 3098, 10, -4 }, { -1337, 10, -4 }, { -17183, 10, -4 }, { 4463, 10, -4 }, { -8559, 10, -4 }, { -5202, 10, -4 }, { 3391, 10, -4 }, { 12949, 10, -4 }, { 3048, 10, -4 }, { 51, 10, -4 }, { 773, 10, -4 }, { -1115, 10, -4 }, { 861, 10, -4 }, { -3773, 10, -4 }, { 5162, 10, -4 }, { 11335, 10, -4 }, { -17023, 10, -4 }, { 203, 10, -4 }, { -2933, 10, -4 }, { 18959, 10, -4 }, { 19857, 10, -4 }, { -799, 10, -4 }, { -13091, 10, -4 }, { -21697, 10, -4 }, { 11774, 10, -4 }, { 6923, 10, -4 }, { -1202, 10, -4 }, { -3041, 10, -4 }, { -24769, 10, -4 }, { -19747, 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 "0036A13500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 604656, 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 { 76403, 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 { "10062212 137 18408880754535750394", "10319926 262 18128794414689391922", "10616163 171 18411419509773254106", "11578080 2 17897975101805302804", "12236239 1 18114463371046944000", "12346177 29 18343574140332868462", "12553582 1 18053383494090001407", "12714826 92 18059303161477205571", "12788726 201 18264500631444594955", "13009979 54 18335143107125868816", "13140716 1 18341331205727197817", "13538477 17 18407759256933164033", "13583140 156 17417796349868975426", "13862211 1 18341889723791535271", "14178342 30 18337378379905711282", "14790565 3 18341066142354229945", "15042514 8 18411139147683248491", "15099037 8 18335136548404911210", "15669948 3 18411702092787580469", "16752209 62 18339913827996888529", "16945 1 18342738512012768689", "17492 89 18337113462007217034", "1813 80 17913216643869315807", "18186145 218 16081364181079485770", "20279233 1 17060618893457437278", "20645476 183 18335422322992018733", "21267235 1 18335709312210898034", "21634736 98 18263931101622134668", "23184049 29 18269833275629043832", "23402539 116 18200581528418447765", "23557571 272 17917709085160803112", "23558518 356 18188214324191226962", "23559900 14 17988368075165812828", "23598288 3 18339643446778577567", "23598291 2 18187081767507211406", "23728640 28 18412823560557576011", "2748010 2 17983000452456299721", "2838139 119 16879619385590999773", "312423 11 18188496890316646166", "352729 6 18341339933174556919", "474 4 17532387541857823916", "5104073 3 18340485659889664890", "53777708 50 18262245537533060860", "559249 180 18265045834788152482", "58051976 100 18408326613470309806", "633830 44 16153427238162911140", "67856867 119 18262796397707828124", "6992083 37 18260834743776607204", "7471813 234 18125421253894519094", "7615 1 18187082888446222372", "7970288 3 18123184864319237194", "9709674 26 18201722808270919950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40822, 10, -2 }, { 915, 10, -2 }, { 318, 10, -2 }, { 114, 10, -2 }, { 847, 10, -2 }, { 56, 10, -2 }, { 29, 10, -2 }, { 294, 10, -2 }, { -25, 10, -2 }, { -412, 10, -2 }, { -21, 10, -2 }, { 67, 10, -2 }, { 3, 10, -1 }, { -141, 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 { 874526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2301, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 411, 430, 111, 80, 312, 90, 252, 346, 427, 213, 82, 183, 403, 389, 409, 249, 229, 392, 359, 166, 71, 397, 76, 321, 127, 379, 174, 347, 426, 335, 17, 366, 240, 322, 73, 190, 129, 290, 191, 341, 334, 408, 306, 391, 100, 268, 221, 84, 230, 119, 318, 74, 354, 91, 261, 56, 194, 325, 33, 416, 42, 417, 15, 267, 375, 37, 215, 149, 159, 264, 187, 256, 251, 428, 272, 398, 384, 241, 401, 204, 169, 326, 136, 140, 362, 29, 158, 344, 176, 316, 20, 382, 236, 199, 107, 53, 328, 378, 358, 104, 399, 21, 181, 178, 99, 283, 281, 304, 383, 186, 167, 433, 97, 247, 365, 69, 48, 278, 211, 404, 352, 254, 102, 279, 327, 298, 10, 323, 257, 145, 200, 432, 6, 225, 150, 420, 309, 7, 11, 238, 371, 47, 27, 154, 301, 253, 197, 380, 425, 23, 46, 185, 287, 109, 85, 415, 385, 266, 64, 144, 336, 222, 209, 212, 217, 142, 262, 24, 407, 1, 201, 260, 88, 338, 18, 125, 162, 372, 135, 51, 292, 175, 34, 138, 232, 289, 156, 126, 59, 248, 78, 258, 364, 274, 66, 363, 333, 390, 234, 132, 224, 263, 134, 349, 223, 242, 165, 106, 196, 314, 387, 295, 381, 195, 31, 205, 305, 50, 208, 284, 206, 219, 377, 361, 8, 124, 75, 320, 355, 227, 43, 269, 13, 133, 423, 218, 120, 393, 414, 14, 308, 22, 277, 151, 160, 388, 370, 163, 168, 121, 228, 86, 244, 271, 25, 16, 400, 152, 275, 214, 65, 101, 81, 348, 429, 79, 259, 12, 367, 369, 339, 207, 39, 55, 60, 173, 118, 246, 49, 330, 233, 356, 189, 77, 177, 123, 179, 128, 92, 239, 139, 293, 30, 216, 3, 291, 95, 319, 180, 285, 131, 35, 112, 83, 172, 226, 342, 98, 44, 108, 103, 164, 368, 419, 413, 231, 307, 412, 406, 105, 280, 96, 324, 431, 9, 396, 345, 340, 311, 5, 62, 161, 171, 54, 110, 299, 424, 296, 45, 146, 315, 122, 87, 220, 351, 113, 357, 202, 70, 38, 286, 36, 300, 63, 57, 182, 170, 188, 273, 192, 245, 155, 317, 329, 303, 147, 405, 418, 72, 302, 402, 394, 270, 294, 353, 331, 116, 243, 250, 337, 276, 94, 265, 386, 143, 332, 374, 350, 360, 237, 153, 141, 255, 115, 410, 4, 157, 203, 313, 422, 297, 148, 137, 41, 58, 184, 310, 288, 93, 117, 376, 395, 26, 210, 193, 198, 421, 52, 282, 68, 343, 61, 40, 32, 373, 67, 235, 130, 19, 89, 28, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.38", "10 -0.8", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 -0.3", "19 -0.09", "2 -0.56", "20 0.41", "21 0.53", "22 0.47", "29 0.15", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "33 0.15", "34 0.4", "35 0.4", "36 0.37", "37 0.37", "4 -0.68", "5 -0.68", "6 0.05", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 9 cation", "1 9 donor", "3 6 7 16 cation", "3 7 8 22 cation", "5 2 11 12 13 14 rings", "5 6 16 17 18 19 rings", "6 7 8 16 18 20 22 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }