PC-Compounds ::= { { id { id cid 39793 }, 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 }, element { s, p, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 9, 3, 4, 14, 15, 6, 7, 8, 10, 11, 17, 12, 13, 18, 9, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 16, 38, 39, 40, 41, 42 }, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 14, 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 }, conformers { { x { { -13233, 10, -4 }, { -31069, 10, -4 }, { -34326, 10, -4 }, { -30595, 10, -4 }, { 23881, 10, -4 }, { 37072, 10, -4 }, { 21704, 10, -4 }, { 13412, 10, -4 }, { -192, 10, -4 }, { 39635, 10, -4 }, { 37969, 10, -4 }, { 32418, 10, -4 }, { 21855, 10, -4 }, { -4469, 10, -3 }, { -35381, 10, -4 }, { -38461, 10, -4 }, { 45113, 10, -4 }, { 1229, 10, -3 }, { 12893, 10, -4 }, { 14722, 10, -4 }, { -582, 10, -4 }, { -2967, 10, -4 }, { 37236, 10, -4 }, { 50273, 10, -4 }, { 34151, 10, -4 }, { 45581, 10, -4 }, { 29629, 10, -4 }, { 42899, 10, -4 }, { 33579, 10, -4 }, { 29438, 10, -4 }, { 42213, 10, -4 }, { 15374, 10, -4 }, { 31149, 10, -4 }, { 16736, 10, -4 }, { -54235, 10, -4 }, { -43986, 10, -4 }, { -44619, 10, -4 }, { -25968, 10, -4 }, { -43407, 10, -4 }, { -39348, 10, -4 }, { -47808, 10, -4 }, { -30582, 10, -4 } }, y { { -13157, 10, -4 }, { -97, 10, -2 }, { 6152, 10, -4 }, { -16255, 10, -4 }, { -2785, 10, -4 }, { -5069, 10, -4 }, { 11514, 10, -4 }, { -8297, 10, -4 }, { -6384, 10, -4 }, { -20069, 10, -4 }, { 1626, 10, -4 }, { 16876, 10, -4 }, { 19015, 10, -4 }, { -16153, 10, -4 }, { 14231, 10, -4 }, { 28454, 10, -4 }, { -1379, 10, -4 }, { 133, 10, -2 }, { -4659, 10, -4 }, { -19156, 10, -4 }, { -11262, 10, -4 }, { 4098, 10, -4 }, { -25246, 10, -4 }, { -21876, 10, -4 }, { -24845, 10, -4 }, { -4075, 10, -4 }, { 1038, 10, -4 }, { 11355, 10, -4 }, { 10496, 10, -4 }, { 26792, 10, -4 }, { 18219, 10, -4 }, { 27762, 10, -4 }, { 24206, 10, -4 }, { 14778, 10, -4 }, { -13604, 10, -4 }, { -27051, 10, -4 }, { -1218, 10, -3 }, { 13946, 10, -4 }, { 10499, 10, -4 }, { 34984, 10, -4 }, { 28868, 10, -4 }, { 32344, 10, -4 } }, z { { -7675, 10, -4 }, { 2817, 10, -4 }, { 3952, 10, -4 }, { 16367, 10, -4 }, { 4745, 10, -4 }, { -1166, 10, -4 }, { 6965, 10, -4 }, { -3806, 10, -4 }, { 2783, 10, -4 }, { -2225, 10, -4 }, { -1485, 10, -3 }, { 16406, 10, -4 }, { -6325, 10, -4 }, { -6894, 10, -4 }, { -7632, 10, -4 }, { -3461, 10, -4 }, { 528, 10, -3 }, { 12236, 10, -4 }, { -14072, 10, -4 }, { -4603, 10, -4 }, { 1258, 10, -3 }, { 4006, 10, -4 }, { 7132, 10, -4 }, { -4198, 10, -4 }, { -10413, 10, -4 }, { -20453, 10, -4 }, { -2182, 10, -3 }, { -14636, 10, -4 }, { 25242, 10, -4 }, { 20032, 10, -4 }, { 11706, 10, -4 }, { -445, 10, -3 }, { -8751, 10, -4 }, { -14958, 10, -4 }, { -2207, 10, -4 }, { -7536, 10, -4 }, { -17076, 10, -4 }, { -13191, 10, -4 }, { -14045, 10, -4 }, { -12188, 10, -4 }, { 2229, 10, -4 }, { 3075, 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 "00009B7100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 44796, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15225, 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 { "10366900 7 18261115226747715363", "11715629 250 18200868603457245803", "12916754 54 17917995018371803359", "12932764 1 18200880681053332582", "13533116 47 18113889434747216507", "14289901 80 18261677098395358907", "17834072 32 18337108939612109973", "18186145 218 17917999398879573738", "19078846 21 18114732755627348000", "20645477 70 17489595592881075190", "20681677 76 18343011225039956577", "21503847 285 17385731270413467116", "22182937 141 18340773629200344017", "2306618 200 18059861649645213859", "23503958 25 18410580625318915305", "23557571 272 18340475768374695145", "5281201 14 18273218620417394628", "58051976 100 17917150606068260407", "633830 44 17386012736536420626" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32025, 10, -2 }, { 999, 10, -2 }, { 263, 10, -2 }, { 126, 10, -2 }, { 358, 10, -2 }, { 125, 10, -2 }, { -22, 10, -2 }, { 13, 10, -2 }, { 79, 10, -2 }, { 156, 10, -2 }, { 7, 10, -2 }, { -42, 10, -2 }, { 13, 10, -2 }, { 115, 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 { 569434, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2123, 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 { 3, 32, 30, 18, 5, 8, 27, 25, 9, 33, 41, 14, 19, 37, 23, 31, 15, 7, 29, 20, 10, 24, 16, 17, 35, 1, 42, 26, 38, 13, 21, 4, 28, 22, 40, 39, 2, 34, 12, 11, 36, 6 } } } } }, 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 -0.48", "15 0.28", "2 1.22", "3 -0.55", "4 -0.7", "5 -0.81", "6 0.27", "7 0.27", "8 0.27", "9 0.23" } }, { 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 { 8, 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 5 cation", "3 6 10 11 hydrophobe", "3 7 12 13 hydrophobe" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }