@MOLECULE 102004819 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 7.6692 2.4664 2.1969 O.3 1 noname 0.0000 2 O2 6.4245 4.2808 1.7577 O.3 1 noname 0.0000 3 O3 6.8533 0.5692 -1.4100 O.3 1 noname 0.0000 4 O4 9.1971 1.6266 -0.9664 O.3 1 noname 0.0000 5 O5 4.8022 2.0499 -0.0681 O.3 1 noname 0.0000 6 O6 9.5174 4.5530 1.7365 O.3 1 noname 0.0000 7 O7 3.5086 6.2795 1.4609 O.2 1 noname 0.0000 8 O8 6.0365 6.7188 -2.5637 O.3 1 noname 0.0000 9 O9 2.7783 6.1483 6.6041 O.3 1 noname 0.0000 10 O10 2.0802 9.3695 -1.8349 O.3 1 noname 0.0000 11 O11 4.1417 1.7055 5.2342 O.3 1 noname 0.0000 12 O12 3.3207 3.4983 7.1950 O.3 1 noname 0.0000 13 C1 7.0097 1.0570 -0.0857 C.3 1 noname 0.0000 14 C2 8.5170 1.2458 0.2206 C.3 1 noname 0.0000 15 C3 6.1818 2.3478 0.0882 C.3 1 noname 0.0000 16 C4 8.8133 2.2824 1.3438 C.3 1 noname 0.0000 17 C5 6.4393 2.8684 1.5297 C.3 1 noname 0.0000 18 C6 9.1996 3.6216 0.7128 C.3 1 noname 0.0000 19 C7 5.4458 5.0431 1.2557 C.2 1 noname 0.0000 20 C8 4.2658 5.4033 1.9841 C.2 1 noname 0.0000 21 C9 5.6633 5.5759 0.0328 C.2 1 noname 0.0000 22 C10 4.7766 6.4784 -0.5097 C.2 1 noname 0.0000 23 C11 3.9335 4.8915 3.2808 C.2 1 noname 0.0000 24 C12 3.6543 6.8465 0.3137 C.2 1 noname 0.0000 25 C13 4.9893 7.0720 -1.7883 C.2 1 noname 0.0000 26 C14 2.7252 7.8324 -0.1173 C.2 1 noname 0.0000 27 C15 3.4462 5.7839 4.3108 C.2 1 noname 0.0000 28 C16 4.1082 3.5059 3.6162 C.2 1 noname 0.0000 29 C17 4.0487 8.0541 -2.2118 C.2 1 noname 0.0000 30 C18 2.9412 8.4289 -1.3918 C.2 1 noname 0.0000 31 C19 3.2249 5.3139 5.6414 C.2 1 noname 0.0000 32 C20 3.9209 3.0034 4.9354 C.2 1 noname 0.0000 33 C21 3.4883 3.9361 5.9291 C.2 1 noname 0.0000 34 C22 1.3585 6.1327 6.6228 C.3 1 noname 0.0000 35 H1 6.5990 0.3649 0.6495 H 1 noname 0.0000 36 H2 8.8554 0.2599 0.5391 H 1 noname 0.0000 37 H3 6.5338 3.0825 -0.6359 H 1 noname 0.0000 38 H4 9.6773 1.9598 1.9248 H 1 noname 0.0000 39 H5 5.6831 2.3462 2.0663 H 1 noname 0.0000 40 H6 8.3643 4.0002 0.1237 H 1 noname 0.0000 41 H7 10.0663 3.4822 0.0666 H 1 noname 0.0000 42 H8 7.3147 -0.2909 -1.4980 H 1 noname 0.0000 43 H9 9.0865 0.9280 -1.6447 H 1 noname 0.0000 44 H10 4.2765 2.8696 0.0424 H 1 noname 0.0000 45 H11 9.7649 5.4108 1.3323 H 1 noname 0.0000 46 H12 6.4696 5.3143 -0.4786 H 1 noname 0.0000 47 H13 1.9328 8.1025 0.4654 H 1 noname 0.0000 48 H14 3.2584 6.7604 4.0837 H 1 noname 0.0000 49 H15 4.3777 2.8547 2.8789 H 1 noname 0.0000 50 H16 4.1689 8.4998 -3.1214 H 1 noname 0.0000 51 H17 6.0130 7.2323 -3.3981 H 1 noname 0.0000 52 H18 1.3807 9.5142 -1.1639 H 1 noname 0.0000 53 H19 4.4304 1.2292 4.4279 H 1 noname 0.0000 54 H20 3.5359 2.5433 7.2416 H 1 noname 0.0000 55 H21 0.9980 6.8064 7.4001 H 1 noname 0.0000 56 H22 0.9788 6.4589 5.6545 H 1 noname 0.0000 57 H23 1.0089 5.1209 6.8280 H 1 noname 0.0000 @BOND 1 1 16 1 2 1 17 1 3 17 2 1 4 2 19 1 5 13 3 1 6 3 42 1 7 14 4 1 8 4 43 1 9 15 5 1 10 5 44 1 11 6 18 1 12 6 45 1 13 7 20 2 14 7 24 1 15 8 25 1 16 8 51 1 17 9 31 1 18 9 34 1 19 10 30 1 20 10 52 1 21 11 32 1 22 11 53 1 23 12 33 1 24 12 54 1 25 13 14 1 26 13 15 1 27 13 35 1 28 14 16 1 29 14 36 1 30 15 17 1 31 15 37 1 32 16 18 1 33 16 38 1 34 17 39 1 35 18 40 1 36 18 41 1 37 19 20 1 38 19 21 2 39 20 23 1 40 21 22 1 41 21 46 1 42 22 24 1 43 22 25 2 44 23 27 1 45 23 28 2 46 24 26 2 47 25 29 1 48 26 30 1 49 26 47 1 50 27 31 2 51 27 48 1 52 28 32 1 53 28 49 1 54 29 30 2 55 29 50 1 56 31 33 1 57 32 33 2 58 34 55 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1