PC-Compounds ::= { { id { id cid 2734226 }, 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 }, element { n, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16 }, aid2 { 9, 12, 13, 12, 15, 16, 4, 5, 17, 18, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 29, 30, 11, 31, 32, 14, 33, 34, 35, 15, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, 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, single, single, double, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 3675, 10, -3 }, { 40981, 10, -4 }, { -6817, 10, -4 }, { -17596, 10, -4 }, { 7302, 10, -4 }, { -31386, 10, -4 }, { 17684, 10, -4 }, { -41983, 10, -4 }, { 31716, 10, -4 }, { -56047, 10, -4 }, { -66795, 10, -4 }, { 35006, 10, -4 }, { 43887, 10, -4 }, { -80709, 10, -4 }, { 46595, 10, -4 }, { 41411, 10, -4 }, { -6468, 10, -4 }, { -9856, 10, -4 }, { -14492, 10, -4 }, { -18276, 10, -4 }, { 7104, 10, -4 }, { 10122, 10, -4 }, { -30594, 10, -4 }, { -34705, 10, -4 }, { 17828, 10, -4 }, { 14761, 10, -4 }, { -38641, 10, -4 }, { -42589, 10, -4 }, { 38671, 10, -4 }, { 31798, 10, -4 }, { -55544, 10, -4 }, { -59192, 10, -4 }, { -64049, 10, -4 }, { -67071, 10, -4 }, { 29805, 10, -4 }, { 4607, 10, -3 }, { -8091, 10, -3 }, { -87947, 10, -4 }, { -83925, 10, -4 }, { 51782, 10, -4 }, { 36033, 10, -4 }, { 51828, 10, -4 }, { 36711, 10, -4 } }, y { { 5441, 10, -4 }, { -15594, 10, -4 }, { 13889, 10, -4 }, { 4175, 10, -4 }, { 11437, 10, -4 }, { 679, 10, -3 }, { 21288, 10, -4 }, { -3382, 10, -4 }, { 18559, 10, -4 }, { -113, 10, -3 }, { -10893, 10, -4 }, { -5731, 10, -4 }, { 2861, 10, -4 }, { -7732, 10, -4 }, { -10531, 10, -4 }, { -29445, 10, -4 }, { 13431, 10, -4 }, { 24114, 10, -4 }, { -6073, 10, -4 }, { 4822, 10, -4 }, { 11986, 10, -4 }, { 1193, 10, -4 }, { 6622, 10, -4 }, { 16868, 10, -4 }, { 20731, 10, -4 }, { 31506, 10, -4 }, { -13435, 10, -4 }, { -3328, 10, -4 }, { 26201, 10, -4 }, { 19097, 10, -4 }, { -155, 10, -3 }, { 9071, 10, -4 }, { -21066, 10, -4 }, { -1081, 10, -3 }, { -6698, 10, -4 }, { 10959, 10, -4 }, { -8048, 10, -4 }, { -15029, 10, -4 }, { 2227, 10, -4 }, { -17274, 10, -4 }, { -30681, 10, -4 }, { -32472, 10, -4 }, { -35677, 10, -4 } }, z { { -643, 10, -4 }, { -878, 10, -4 }, { 777, 10, -4 }, { -4183, 10, -4 }, { -465, 10, -3 }, { 193, 10, -3 }, { 778, 10, -4 }, { -2413, 10, -4 }, { -4622, 10, -4 }, { 3239, 10, -4 }, { -16, 10, -2 }, { -7644, 10, -4 }, { 10724, 10, -4 }, { 3654, 10, -4 }, { 10598, 10, -4 }, { -5068, 10, -4 }, { 11737, 10, -4 }, { -1797, 10, -4 }, { -1802, 10, -4 }, { -1511, 10, -3 }, { -156, 10, -2 }, { -1995, 10, -4 }, { 12869, 10, -4 }, { -847, 10, -4 }, { 11728, 10, -4 }, { -1909, 10, -4 }, { 445, 10, -4 }, { -1337, 10, -3 }, { -964, 10, -4 }, { -15572, 10, -4 }, { 14193, 10, -4 }, { 689, 10, -4 }, { 1426, 10, -4 }, { -12561, 10, -4 }, { -17048, 10, -4 }, { 17414, 10, -4 }, { 14593, 10, -4 }, { -107, 10, -4 }, { 446, 10, -4 }, { 17137, 10, -4 }, { -14507, 10, -4 }, { -6438, 10, -4 }, { 2589, 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 "0029B89200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 46998, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10498660 4 8646470952178395022", "10638233 991 11314305041076742231", "11858739 19 18407757041310314173", "125118 31 11455626378786154411", "12596602 18 17346882243032829747", "13073987 5 18272089379269309993", "13533116 47 18342177790946920545", "13551218 46 18342175562196595079", "13955234 65 18270114755085799688", "1420 369 18411700950347404684", "14211702 104 18263371450984786275", "14251740 57 18201724994630969246", "14251764 18 18341896320291765137", "14251764 75 13181298968741325738", "14252887 29 18412259502945528552", "14429380 56 9583238289439826363", "14528608 73 8286197245343257497", "1768 124 18272086123953138071", "17844677 252 17530963588326557613", "17857418 61 18342736347444041143", "17859628 70 18343021056715923998", "20165401 70 18343017792446665311", "20281389 69 10880002346193696915", "20397935 70 18131636672698583806", "20645477 70 18260547827287205588", "220451 1 18201162169505607237", "22061861 79 18113892771935999935", "2303208 19 17167870802955753361", "23081809 10 18200880681976505197", "23424782 7 10015570728474404757", "25122255 55 17822866380875867851", "270888 7 9654988071487641154", "28498 318 18335136489266931629", "2916195 48 11959738162132551941", "29717793 49 17676487268019343213", "3004659 81 18186523211078506540", "3014965 18 18410007741786341117", "328311 84 17749393685597948897", "33532 11 18335421318613620155", "3472631 163 10665236942503936785", "34797466 226 16515688896470730661", "4072396 5 17203614791823907397", "465052 167 18412830187338335175", "5104073 3 17988641835426653665", "59755656 215 17530958078204802107", "6025842 7 18261116335118543676", "8988823 20 17917706941597771064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31931, 10, -2 }, { 1859, 10, -2 }, { 228, 10, -2 }, { 87, 10, -2 }, { 3775, 10, -2 }, { 81, 10, -2 }, { 11, 10, -2 }, { 1058, 10, -2 }, { 27, 10, -1 }, { -376, 10, -2 }, { -34, 10, -2 }, { -75, 10, -2 }, { 9, 10, -2 }, { 14, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 608931, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1983, 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 { 2, 549, 8, 162, 593, 207, 331, 93, 48, 506, 6, 91, 147, 522, 306, 133, 437, 50, 10, 551, 459, 124, 539, 98, 569, 30, 9, 558, 430, 12, 95, 165, 543, 242, 34, 16, 376, 300, 397, 4, 332, 36, 480, 37, 20, 365, 145, 3, 281, 60, 410, 78, 514, 371, 303, 541, 325, 114, 418, 567, 236, 239, 41, 31, 184, 346, 25, 185, 72, 43, 92, 520, 120, 138, 17, 197, 61, 11, 100, 538, 105, 130, 155, 585, 546, 1, 258, 21, 382, 24, 53, 532, 589, 233, 198, 19, 86, 267, 202, 317, 193, 591, 324, 244, 380, 278, 564, 213, 529, 103, 536, 257, 28, 189, 153, 152, 39, 59, 457, 102, 515, 56, 337, 316, 32, 15, 139, 188, 518, 29, 96, 292, 517, 419 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.76", "12 0.65", "13 0.2", "15 0.2", "16 0.51", "2 -0.76", "35 0.15", "36 0.15", "40 0.15", "9 0.51" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "3", "1 14 hydrophobe", "3 1 2 12 cation", "5 1 2 12 13 15 rings" } } }, count { heavy-atom 16, 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 } } }