PC-Compounds ::= { { id { id cid 17781175 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 5, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 4, 6, 7, 16, 5, 8, 9, 22, 17, 37, 38, 39, 13, 20, 31, 12, 14, 17, 15, 18, 14, 19, 27, 16, 28, 21, 21, 19, 29, 30, 22, 23, 32, 24, 25, 33, 26, 34, 26, 35, 36 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -60086, 10, -4 }, { 47798, 10, -4 }, { -16318, 10, -4 }, { -64846, 10, -4 }, { 49882, 10, -4 }, { -63915, 10, -4 }, { -64634, 10, -4 }, { 60891, 10, -4 }, { 36699, 10, -4 }, { 20958, 10, -4 }, { -14594, 10, -4 }, { -21184, 10, -4 }, { 6867, 10, -4 }, { -561, 10, -4 }, { -35218, 10, -4 }, { -42644, 10, -4 }, { -22228, 10, -4 }, { -13549, 10, -4 }, { 386, 10, -4 }, { 2998, 10, -3 }, { -36163, 10, -4 }, { 4259, 10, -3 }, { 26133, 10, -4 }, { 51354, 10, -4 }, { 34897, 10, -4 }, { 47507, 10, -4 }, { 4554, 10, -4 }, { -40281, 10, -4 }, { -18401, 10, -4 }, { 6066, 10, -4 }, { 25426, 10, -4 }, { -41891, 10, -4 }, { 16484, 10, -4 }, { 6125, 10, -3 }, { 31927, 10, -4 }, { 54335, 10, -4 }, { -23184, 10, -4 }, { -74593, 10, -4 }, { 52091, 10, -4 } }, y { { 563, 10, -4 }, { 12417, 10, -4 }, { -22471, 10, -4 }, { -7113, 10, -4 }, { 23025, 10, -4 }, { 14532, 10, -4 }, { -724, 10, -3 }, { 10037, 10, -4 }, { 17029, 10, -4 }, { 7267, 10, -4 }, { -1636, 10, -4 }, { 9304, 10, -4 }, { 795, 10, -3 }, { -2161, 10, -4 }, { 983, 10, -3 }, { -286, 10, -4 }, { -11725, 10, -4 }, { 19393, 10, -4 }, { 18705, 10, -4 }, { -3546, 10, -4 }, { -11043, 10, -4 }, { -2432, 10, -4 }, { -1551, 10, -3 }, { -13282, 10, -4 }, { -26361, 10, -4 }, { -25247, 10, -4 }, { -10417, 10, -4 }, { 18207, 10, -4 }, { 27894, 10, -4 }, { 26637, 10, -4 }, { 16369, 10, -4 }, { -18998, 10, -4 }, { -16616, 10, -4 }, { -12753, 10, -4 }, { -35658, 10, -4 }, { -33691, 10, -4 }, { -28325, 10, -4 }, { -7456, 10, -4 }, { 32234, 10, -4 } }, z { { -1714, 10, -4 }, { -8513, 10, -4 }, { -13525, 10, -4 }, { 11913, 10, -4 }, { 3736, 10, -4 }, { -276, 10, -4 }, { -13116, 10, -4 }, { -14377, 10, -4 }, { -1668, 10, -3 }, { 4962, 10, -4 }, { -142, 10, -3 }, { 4677, 10, -4 }, { 4855, 10, -4 }, { -1247, 10, -4 }, { 45, 10, -2 }, { -1599, 10, -4 }, { -7514, 10, -4 }, { 10771, 10, -4 }, { 10853, 10, -4 }, { 5021, 10, -4 }, { -7595, 10, -4 }, { -835, 10, -4 }, { 11074, 10, -4 }, { -637, 10, -4 }, { 1127, 10, -3 }, { 5415, 10, -4 }, { -6151, 10, -4 }, { 9254, 10, -4 }, { 15523, 10, -4 }, { 15649, 10, -4 }, { 5569, 10, -4 }, { -12293, 10, -4 }, { 15945, 10, -4 }, { -5073, 10, -4 }, { 16034, 10, -4 }, { 5587, 10, -4 }, { -17151, 10, -4 }, { 13358, 10, -4 }, { 995, 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 "010F51B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 767415, 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 { 71187, 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 { "10906281 52 18201452341806981147", "11135609 187 18260833751934729676", "12107183 9 17689717463391544840", "12236239 1 18408886217965850165", "12516196 113 17346595296278424161", "12553582 1 18131058338235338570", "12730499 353 17385727984811042922", "12788726 201 17988369182465632801", "13150687 139 18200045053366093596", "13533116 47 18408886213792293226", "13862211 1 18131624578846034063", "14790565 3 18343305829884704609", "15183329 4 18060420218579057677", "15537594 2 18342176699793293987", "17349148 13 17632855326508500133", "17492 89 18124595280482039690", "17844677 252 18041000583589118997", "18222031 100 17346594188187378601", "18335252 98 17968106364614056259", "18681886 176 18271238327942962762", "19319366 153 18335412478806391378", "20511986 3 18340475738388902300", "21267235 1 18342741775734440938", "21792934 111 18271793580518411473", "22950370 63 18413105065646283587", "23081809 10 18342454829623152441", "23402539 116 17703779307152589669", "23522609 53 18127998397835109881", "23559900 14 16701735068061748569", "23569943 247 15625119520410048375", "25147074 1 18269564857331970312", "3004659 81 18410854326805655714", "335352 9 18202841046852820829", "3411729 13 16987135323280797408", "34797466 226 16877950455514103885", "4073 2 17822299027758113258", "4098825 35 17894908477832975932", "4340502 62 17676206892058355802", "46194498 28 17385442128993726580", "465052 167 18272089383421559875", "474 4 17968386736195589108", "5104073 3 18272649004632604225", "70251023 43 17823694154070054490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4967, 10, -1 }, { 1597, 10, -2 }, { 244, 10, -2 }, { 123, 10, -2 }, { 1024, 10, -2 }, { 43, 10, -2 }, { -18, 10, -2 }, { 94, 10, -2 }, { -27, 10, -1 }, { -295, 10, -2 }, { 31, 10, -2 }, { -33, 10, -2 }, { -2, 10, -2 }, { -216, 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 { 1066887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2738, 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, 19, 13, 20, 3, 14, 21, 22, 4, 7, 11, 9, 6, 12, 18, 2, 5, 8, 10, 17, 16, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.49", "10 -0.6", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.01", "17 0.08", "18 -0.15", "19 -0.15", "2 1.49", "20 0.1", "21 -0.15", "22 -0.01", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.5", "39 0.5", "4 -0.68", "5 -0.68", "6 -0.65", "7 -0.65", "8 -0.65", "9 -0.65" } }, { 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 { "14", "1 10 cation", "1 10 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 4 6 7 anion", "4 2 5 8 9 anion", "6 11 12 13 14 18 19 rings", "6 11 12 15 16 17 21 rings", "6 20 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 5 } } }