PC-Compounds ::= { { id { id cid 4049 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13 }, aid2 { 7, 22, 8, 23, 9, 25, 10, 26, 12, 30, 11, 13, 24, 8, 9, 14, 10, 15, 11, 16, 12, 17, 18, 19, 20, 21, 27, 28, 29 }, order { 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, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 14, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 10, below 15, parity any, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 11, below 16, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 8, bottom 12, below 17, 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 }, conformers { { x { { -2142, 10, -4 }, { 12603, 10, -4 }, { -13981, 10, -4 }, { 23964, 10, -4 }, { 3841, 10, -3 }, { -38702, 10, -4 }, { -1524, 10, -4 }, { 11779, 10, -4 }, { -14053, 10, -4 }, { 2424, 10, -3 }, { -27032, 10, -4 }, { 37429, 10, -4 }, { -50993, 10, -4 }, { -1837, 10, -4 }, { 12071, 10, -4 }, { -13728, 10, -4 }, { 23834, 10, -4 }, { -27599, 10, -4 }, { -27022, 10, -4 }, { 38328, 10, -4 }, { 4596, 10, -3 }, { -837, 10, -4 }, { 12437, 10, -4 }, { -3815, 10, -3 }, { -15294, 10, -4 }, { 31632, 10, -4 }, { -51427, 10, -4 }, { -5958, 10, -3 }, { -52062, 10, -4 }, { 37859, 10, -4 } }, y { { -844, 10, -3 }, { 6092, 10, -4 }, { 15473, 10, -4 }, { -18143, 10, -4 }, { 13098, 10, -4 }, { 3703, 10, -4 }, { -493, 10, -3 }, { 2476, 10, -4 }, { 3336, 10, -4 }, { -5918, 10, -4 }, { -4283, 10, -4 }, { 1229, 10, -4 }, { -3693, 10, -4 }, { -14228, 10, -4 }, { 11738, 10, -4 }, { 6001, 10, -4 }, { -8408, 10, -4 }, { -6497, 10, -4 }, { -13782, 10, -4 }, { 3799, 10, -4 }, { -5218, 10, -4 }, { -345, 10, -4 }, { -2117, 10, -4 }, { 6174, 10, -4 }, { 13262, 10, -4 }, { -23427, 10, -4 }, { -12862, 10, -4 }, { 2509, 10, -4 }, { -6258, 10, -4 }, { 10569, 10, -4 } }, z { { 14916, 10, -4 }, { -15434, 10, -4 }, { 4928, 10, -4 }, { -542, 10, -3 }, { 666, 10, -3 }, { -318, 10, -3 }, { 1102, 10, -4 }, { -1659, 10, -4 }, { -2553, 10, -4 }, { 1917, 10, -4 }, { 518, 10, -4 }, { -1044, 10, -4 }, { -751, 10, -4 }, { -4699, 10, -4 }, { 4196, 10, -4 }, { -1318, 10, -3 }, { 12588, 10, -4 }, { 11243, 10, -4 }, { -4963, 10, -4 }, { -11649, 10, -4 }, { 1342, 10, -4 }, { 20138, 10, -4 }, { -20646, 10, -4 }, { -13058, 10, -4 }, { 14302, 10, -4 }, { -2618, 10, -4 }, { -6719, 10, -4 }, { -3503, 10, -4 }, { 9839, 10, -4 }, { 16033, 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 "00000FD100000012" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 250651, 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 { 60915, 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 { "10130415 120 13695586641934558316", "11062470 55 18410854377801677975", "11401426 45 17822285803933200661", "124424 183 14129060305092392757", "12616999 72 15769781264322107460", "13922767 16 17385441046361507997", "14123238 8 18260546744955206711", "14252887 29 18261398827469324459", "14325111 11 18340206293283011653", "14993402 34 17095249107164056134", "15048467 5 16917071070677466993", "15310529 11 17917707963857548124", "17834076 25 18335139812711866556", "18186145 218 17967817102745404543", "18511873 20 12107786306694103176", "190213 19 18260832592435458463", "20279233 1 17967540068469680427", "20281475 54 16630237044149073415", "20645477 70 18271244915378517351", "22485316 2 18202279208784109263", "23402539 116 18261664956512010343", "23402655 69 17967524645943487271", "23557571 272 17775012253846662601", "449060 62 17988641934564322344", "57426455 114 14201398308823422489", "57812782 119 17894632552143662229", "69090 78 18408600379165606475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23321, 10, -2 }, { 808, 10, -2 }, { 121, 10, -2 }, { 94, 10, -2 }, { 573, 10, -2 }, { 5, 10, -2 }, { -1, 10, -2 }, { -25, 10, -2 }, { -14, 10, -2 }, { -65, 10, -2 }, { 6, 10, -2 }, { -29, 10, -2 }, { 0, 10, 0 }, { 25, 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 { 434836, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 146, 10, 0 } } } } }, 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 { 18, 526, 326, 450, 247, 492, 221, 56, 4, 364, 2, 478, 93, 9, 240, 353, 510, 1, 503, 220, 162, 457, 44, 342, 266, 412, 576, 242, 58, 590, 421, 595, 32, 19, 542, 593, 334, 561, 441, 419, 574, 233, 545, 128, 525, 404, 35, 498, 10, 458, 217, 585, 303, 243, 528, 282, 405, 501, 291, 355, 270, 156, 122, 497, 171, 63, 84, 452, 276, 483, 269, 470, 518, 315, 350, 253, 11, 108, 347, 39, 540, 440, 322, 374, 416, 424, 327, 34, 455, 111, 377, 527, 514, 273, 218, 346, 16, 87, 389, 515, 316, 411, 134, 67, 5, 398, 135, 267, 387, 534, 292, 517, 356, 265, 567, 437, 13, 215, 548, 535, 556, 53, 546, 280, 317, 107, 133, 149, 6, 430, 3, 145, 125, 161, 194, 203, 113, 433, 45, 283, 89, 119, 104, 192, 46, 476, 71, 48, 465, 361, 33, 68, 138, 558, 183, 461, 164, 219, 7, 598, 284, 49, 105, 72, 474, 73, 541, 232, 102, 337, 257, 229, 207, 98, 8, 606, 17, 224, 210, 236, 241, 64, 312, 479, 248, 467, 300, 43, 169, 65, 123, 338, 330, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.28", "11 0.27", "12 0.28", "13 0.27", "2 -0.68", "22 0.4", "23 0.4", "24 0.36", "25 0.4", "26 0.4", "3 -0.68", "30 0.4", "4 -0.68", "5 -0.68", "6 -0.9", "7 0.28", "8 0.28", "9 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 { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 cation", "1 6 donor" } } }, count { heavy-atom 13, 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 1 } } }