@MOLECULE 67430008 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -6.4344 2.3675 4.4499 O.2 1 noname -0.2972 2 O2 4.2085 2.2361 2.3599 O.3 1 noname -0.3889 3 C1 -2.1594 3.3676 2.0668 C.3 1 noname -0.0339 4 C2 -1.3038 2.3857 2.9939 C.3 1 noname -0.0291 5 C3 -3.6796 2.9647 2.2128 C.3 1 noname -0.0255 6 C4 0.2804 2.5701 2.8605 C.3 1 noname -0.0085 7 C5 -4.2016 3.1880 3.6753 C.3 1 noname 0.0293 8 C6 0.6657 2.4250 1.3112 C.3 1 noname -0.0295 9 C7 -1.8360 2.3802 4.4671 C.3 1 noname -0.0484 10 C8 -1.6499 3.3225 0.5929 C.3 1 noname -0.0495 11 C9 -3.3869 2.2688 4.6403 C.3 1 noname -0.0403 12 C10 -0.1051 3.4482 0.4431 C.3 1 noname -0.0492 13 C11 -4.8215 3.5352 1.3373 C.3 1 noname -0.0423 14 C12 -5.6974 2.8128 3.5439 C.2 1 noname 0.1370 15 C13 -6.1086 3.0937 2.0750 C.3 1 noname 0.0069 16 C14 2.1879 2.5185 1.0137 C.3 1 noname -0.0197 17 C15 0.7430 3.9302 3.4756 C.3 1 noname -0.0556 18 C16 1.0779 1.5748 3.5766 C.2 1 noname -0.0725 19 C17 -4.2182 4.6323 4.2910 C.3 1 noname -0.0524 20 C18 3.0021 1.5881 1.9842 C.3 1 noname 0.0725 21 C19 2.2941 1.1437 3.1828 C.2 1 noname -0.0665 22 H1 -2.0132 4.3889 2.4342 H 1 noname 0.0309 23 H2 -1.4757 1.3772 2.6233 H 1 noname 0.0314 24 H3 -3.6974 1.8849 1.9738 H 1 noname 0.0316 25 H4 0.3771 1.4208 0.9443 H 1 noname 0.0312 26 H5 -1.4752 3.2677 4.9870 H 1 noname 0.0270 27 H6 -1.3630 1.5605 5.0078 H 1 noname 0.0270 28 H7 -2.1361 4.1094 0.0162 H 1 noname 0.0270 29 H8 -1.9101 2.3341 0.2142 H 1 noname 0.0270 30 H9 -3.6945 1.2325 4.5009 H 1 noname 0.0277 31 H10 -3.6568 2.4913 5.6726 H 1 noname 0.0277 32 H11 0.1703 3.3173 -0.6034 H 1 noname 0.0270 33 H12 0.1828 4.4426 0.7841 H 1 noname 0.0270 34 H13 -4.7903 3.0710 0.3516 H 1 noname 0.0274 35 H14 -4.7632 4.6236 1.3276 H 1 noname 0.0274 36 H15 -6.8375 3.9037 2.0503 H 1 noname 0.0346 37 H16 -6.5680 2.1942 1.6653 H 1 noname 0.0346 38 H17 2.3755 2.2205 -0.0178 H 1 noname 0.0299 39 H18 2.4956 3.5449 1.2133 H 1 noname 0.0299 40 H19 1.8236 4.0278 3.3705 H 1 noname 0.0239 41 H20 0.2516 4.7511 2.9533 H 1 noname 0.0239 42 H21 0.4766 3.9605 4.5321 H 1 noname 0.0239 43 H22 0.6993 1.1914 4.4071 H 1 noname 0.0579 44 H23 -4.6107 4.5896 5.3070 H 1 noname 0.0240 45 H24 -4.8516 5.2788 3.6836 H 1 noname 0.0240 46 H25 -3.2039 5.0309 4.3096 H 1 noname 0.0240 47 H26 3.2742 0.6779 1.4497 H 1 noname 0.0645 48 H27 2.7440 0.4708 3.7528 H 1 noname 0.0599 49 H28 4.7430 2.4209 1.5596 H 1 noname 0.2108 @BOND 1 1 14 2 2 20 2 1 3 2 49 1 4 3 4 1 5 3 5 1 6 3 10 1 7 3 22 1 8 4 6 1 9 4 9 1 10 4 23 1 11 5 7 1 12 5 13 1 13 5 24 1 14 6 8 1 15 6 17 1 16 6 18 1 17 7 11 1 18 7 14 1 19 7 19 1 20 8 12 1 21 8 16 1 22 8 25 1 23 9 11 1 24 9 26 1 25 9 27 1 26 10 12 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 12 32 1 32 12 33 1 33 13 15 1 34 13 34 1 35 13 35 1 36 14 15 1 37 15 36 1 38 15 37 1 39 16 20 1 40 16 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 17 42 1 45 18 21 2 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 20 21 1 51 20 47 1 52 21 48 1 @SUBSTRUCTURE 1 noname 1