PC-Compounds ::= { { id { id cid 5591 }, 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, 58 }, element { s, o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29 }, aid2 { 27, 31, 8, 12, 13, 22, 18, 50, 30, 31, 30, 31, 58, 9, 13, 14, 10, 32, 33, 11, 34, 35, 12, 15, 16, 36, 37, 38, 39, 40, 18, 19, 17, 20, 18, 21, 41, 42, 43, 44, 45, 46, 47, 48, 49, 24, 25, 26, 28, 29, 28, 53, 29, 54, 27, 51, 52, 30, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 13, below 14, parity any, type tetrahedral }, tetrahedral { center 27, above 1, top 26, bottom 30, below 55, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -45147, 10, -4 }, { 38001, 10, -4 }, { 4368, 10, -4 }, { 4571, 10, -3 }, { -72016, 10, -4 }, { -62765, 10, -4 }, { -69275, 10, -4 }, { 27411, 10, -4 }, { 25994, 10, -4 }, { 23504, 10, -4 }, { 32912, 10, -4 }, { 39438, 10, -4 }, { 14411, 10, -4 }, { 31409, 10, -4 }, { 3501, 10, -3 }, { 48205, 10, -4 }, { 50316, 10, -4 }, { 43693, 10, -4 }, { 28035, 10, -4 }, { 55418, 10, -4 }, { 59703, 10, -4 }, { -8565, 10, -4 }, { -34692, 10, -4 }, { -17586, 10, -4 }, { -12418, 10, -4 }, { -48726, 10, -4 }, { -50496, 10, -4 }, { -30713, 10, -4 }, { -25546, 10, -4 }, { -65031, 10, -4 }, { -60561, 10, -4 }, { 18064, 10, -4 }, { 35366, 10, -4 }, { 13167, 10, -4 }, { 24916, 10, -4 }, { 11849, 10, -4 }, { 15869, 10, -4 }, { 41202, 10, -4 }, { 32454, 10, -4 }, { 24176, 10, -4 }, { 28339, 10, -4 }, { 32674, 10, -4 }, { 17409, 10, -4 }, { 66091, 10, -4 }, { 54084, 10, -4 }, { 51783, 10, -4 }, { 6595, 10, -3 }, { 54059, 10, -4 }, { 6685, 10, -3 }, { 49225, 10, -4 }, { -55266, 10, -4 }, { -52133, 10, -4 }, { -14511, 10, -4 }, { -5701, 10, -4 }, { -4492, 10, -3 }, { -37731, 10, -4 }, { -28525, 10, -4 }, { -78804, 10, -4 } }, y { { -17839, 10, -4 }, { 14788, 10, -4 }, { 28248, 10, -4 }, { -38323, 10, -4 }, { 96, 10, -3 }, { -36813, 10, -4 }, { -18615, 10, -4 }, { 22344, 10, -4 }, { 19012, 10, -4 }, { 4153, 10, -4 }, { -3946, 10, -4 }, { 1721, 10, -4 }, { 20034, 10, -4 }, { 37104, 10, -4 }, { -17483, 10, -4 }, { -5977, 10, -4 }, { -19402, 10, -4 }, { -25166, 10, -4 }, { -23944, 10, -4 }, { 208, 10, -4 }, { -27655, 10, -4 }, { 23636, 10, -4 }, { 14331, 10, -4 }, { 27233, 10, -4 }, { 15453, 10, -4 }, { 9334, 10, -4 }, { -3995, 10, -4 }, { 22557, 10, -4 }, { 10778, 10, -4 }, { -6646, 10, -4 }, { -26089, 10, -4 }, { 24881, 10, -4 }, { 21642, 10, -4 }, { 1603, 10, -4 }, { 2046, 10, -4 }, { 937, 10, -3 }, { 22679, 10, -4 }, { 389, 10, -2 }, { 3988, 10, -3 }, { 43863, 10, -4 }, { -34878, 10, -4 }, { -20806, 10, -4 }, { -2129, 10, -3 }, { 1172, 10, -4 }, { -5796, 10, -4 }, { 10204, 10, -4 }, { -34018, 10, -4 }, { -33973, 10, -4 }, { -21783, 10, -4 }, { -43102, 10, -4 }, { 1692, 10, -3 }, { 8782, 10, -4 }, { 33627, 10, -4 }, { 12738, 10, -4 }, { -438, 10, -3 }, { 25378, 10, -4 }, { 4547, 10, -4 }, { -21786, 10, -4 } }, z { { -7418, 10, -4 }, { -5522, 10, -4 }, { -1607, 10, -4 }, { 7548, 10, -4 }, { 12932, 10, -4 }, { -11975, 10, -4 }, { 927, 10, -4 }, { 656, 10, -4 }, { 15596, 10, -4 }, { 17764, 10, -4 }, { 9346, 10, -4 }, { -1664, 10, -4 }, { -7197, 10, -4 }, { -766, 10, -4 }, { 12309, 10, -4 }, { -9365, 10, -4 }, { -6261, 10, -4 }, { 4551, 10, -4 }, { 23883, 10, -4 }, { -20938, 10, -4 }, { -14477, 10, -4 }, { -2224, 10, -4 }, { -3464, 10, -4 }, { 7695, 10, -4 }, { -12756, 10, -4 }, { -4131, 10, -4 }, { 3098, 10, -4 }, { 7072, 10, -4 }, { -13379, 10, -4 }, { 6317, 10, -4 }, { -655, 10, -3 }, { 20372, 10, -4 }, { 20708, 10, -4 }, { 15164, 10, -4 }, { 28425, 10, -4 }, { -6894, 10, -4 }, { -17751, 10, -4 }, { 3829, 10, -4 }, { -1132, 10, -3 }, { 3908, 10, -4 }, { 23499, 10, -4 }, { 33291, 10, -4 }, { 2404, 10, -3 }, { -18682, 10, -4 }, { -30006, 10, -4 }, { -23508, 10, -4 }, { -8102, 10, -4 }, { -21414, 10, -4 }, { -20298, 10, -4 }, { -128, 10, -4 }, { 395, 10, -4 }, { -14565, 10, -4 }, { 15918, 10, -4 }, { -2084, 10, -3 }, { 12525, 10, -4 }, { 14876, 10, -4 }, { -21766, 10, -4 }, { 2392, 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 "000015D70000002A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1008559, 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 { 45701, 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 { "10169797 241 18260547853135878234", "10319926 262 17417821595613122017", "10622 236 18116141186761886347", "10928967 22 18262789666771246227", "11315621 136 18407759248654615300", "117089 54 18127419938564943734", "11763715 3 18261692414602989949", "11796584 16 18268430122872747308", "11991303 11 17170941567181563005", "12107183 9 18269283374620263705", "12422481 6 17131835382791043391", "13150687 139 17387711607621575756", "13383661 66 17701553801087357046", "13533116 47 18411141376439316417", "13690498 29 18115028494143534781", "13692114 37 18050563251819501936", "14251740 57 18341045302269997873", "14251764 30 18343022159699482286", "14289278 72 17559695948815918977", "14950920 106 17704355476872969201", "15001296 14 18262793111672621131", "15019793 15 18268144451929591063", "15361156 5 17822867385566281973", "15467298 65 17910950572206834927", "15475509 35 18055346092855401529", "17138139 8 18188496761958257546", "17492 89 18411978057358810245", "20775438 99 18116144657048229298", "20775530 9 18337941312188295265", "21599406 157 16732977622757522023", "21792938 324 10157769359992192068", "23569914 2 13699015010108153494", "24893989 43 17985833867497914662", "25222932 49 18410851101168990668", "2748736 6 9079114436717854783", "2838139 119 9727092949046909869", "312425 54 18131634513115829249", "3472631 163 8646766690404476745", "439807 62 18188214204164250951", "44062 13 18188761739849897005", "474113 269 18058721538335550847", "50742298 180 13038909992694648143", "5104073 3 17917994949325662881", "5372103 7 14997145720901044934", "57816373 69 17989200456627637469", "60111433 81 13673275609518353380", "7970288 3 18194397784650277886", "86090 222 17531806982437593577", "8863177 126 18342736316756810284", "9849439 229 9943514241398432665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60749, 10, -2 }, { 1838, 10, -2 }, { 465, 10, -2 }, { 167, 10, -2 }, { 2293, 10, -2 }, { 101, 10, -2 }, { 29, 10, -2 }, { 1732, 10, -2 }, { -264, 10, -2 }, { -13, 10, -1 }, { -3, 10, -2 }, { -17, 10, -1 }, { 58, 10, -2 }, { -117, 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 { 1306229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3392, 10, -1 } } } } }, 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 { 42, 31, 473, 130, 424, 14, 358, 315, 15, 335, 298, 618, 72, 349, 581, 8, 392, 113, 554, 625, 468, 109, 636, 220, 329, 507, 274, 7, 631, 225, 609, 278, 254, 476, 548, 637, 3, 302, 645, 185, 348, 146, 34, 237, 197, 599, 480, 373, 151, 216, 389, 99, 53, 620, 614, 137, 534, 2, 399, 276, 154, 190, 4, 427, 381, 411, 283, 24, 605, 126, 301, 122, 461, 125, 409, 341, 240, 23, 139, 592, 619, 390, 357, 374, 429, 153, 306, 228, 368, 538, 337, 41, 629, 307, 384, 218, 202, 518, 106, 129, 436, 549, 234, 160, 419, 370, 323, 148, 242, 67, 571, 17, 502, 20, 123, 263, 557, 100, 556, 98, 432, 522, 107, 233, 580, 501, 537, 300, 19, 210, 421, 241, 608, 124, 35, 201, 334, 342, 176, 93, 66, 155, 170, 383, 364, 95, 40, 191, 168, 266, 200, 632, 70, 574, 362, 630, 555, 528, 47, 111, 163, 488, 141, 5, 641, 380, 295, 481, 188, 37, 84, 211, 550, 303, 172, 572, 378, 523, 158, 45, 333, 529, 36, 567, 463, 447, 598, 64, 115, 46, 56, 77, 250, 296, 407, 347, 320, 582, 104, 443, 6, 135, 573, 183, 157, 54, 236, 499, 65, 94, 57, 339, 516, 249, 299, 327, 52, 512, 375, 169, 116, 48, 500, 544, 195, 286, 83, 62, 50, 288, 219, 132, 102, 9, 178, 182, 43, 12, 379, 244, 51, 159, 13, 318, 575, 101, 11, 203, 285, 505, 422, 245, 131, 338, 121, 578, 255, 38, 346, 633, 451, 10, 44, 587, 134, 252, 408, 105, 247, 243, 491, 164, 366, 459, 221, 1, 120, 267, 108, 63, 213, 404, 439, 103, 32, 192, 545, 156, 401, 205, 209, 365, 149, 181, 39, 55 } } } } }, 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 -0.37", "10 0.14", "11 -0.14", "12 0.08", "13 0.28", "15 -0.14", "16 -0.14", "17 -0.14", "18 0.08", "19 0.14", "2 -0.36", "20 0.14", "21 0.14", "22 0.08", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.14", "27 0.29", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.57", "31 0.77", "4 -0.53", "5 -0.57", "50 0.45", "53 0.15", "54 0.15", "56 0.15", "57 0.15", "58 0.37", "6 -0.57", "7 -0.49", "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 { 64, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "5 1 7 27 30 31 rings", "6 11 12 15 16 17 18 rings", "6 2 8 9 10 11 12 rings", "6 22 23 24 25 28 29 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }