@MOLECULE 71306416 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 5.5056 1.0882 -4.6668 O.3 1 noname -0.1244 2 O2 5.8719 -0.8933 -5.9587 O.3 1 noname -0.1244 3 O3 4.2959 -0.8045 -4.3348 O.2 1 noname -0.2014 4 C1 6.7055 3.2047 -2.9555 C.3 1 noname 0.0216 5 C2 3.2227 -0.5530 -7.2788 C.3 1 noname 0.0216 6 C3 4.0121 -1.8142 -7.2728 C.2 1 noname -0.0186 7 C4 5.2456 3.0458 -3.1787 C.2 1 noname -0.0186 8 C5 4.7041 1.9816 -3.9672 C.2 1 noname 0.0004 9 C6 5.2808 -1.9408 -6.6328 C.2 1 noname 0.0004 10 C7 1.8426 -0.6156 -6.5789 C.3 1 noname -0.0586 11 C8 3.0424 -0.0710 -8.7196 C.3 1 noname -0.0586 12 C9 7.2968 4.0864 -4.0573 C.3 1 noname -0.0586 13 C10 7.3785 1.8309 -2.9855 C.3 1 noname -0.0586 14 C11 4.3776 3.9740 -2.5635 C.2 1 noname -0.0537 15 C12 3.4626 -2.9324 -7.9479 C.2 1 noname -0.0537 16 C13 3.2938 1.8784 -4.0577 C.2 1 noname -0.0212 17 C14 5.9255 -3.2007 -6.6177 C.2 1 noname -0.0212 18 C15 2.4260 2.8033 -3.4394 C.2 1 noname -0.0544 19 C16 5.3683 -4.3108 -7.2965 C.2 1 noname -0.0544 20 C17 2.9767 3.8670 -2.6976 C.2 1 noname -0.0657 21 C18 4.1332 -4.1532 -7.9700 C.2 1 noname -0.0657 22 C19 6.0613 -5.6107 -7.3382 C.3 1 noname -0.0015 23 C20 0.9560 2.6947 -3.5750 C.3 1 noname -0.0015 24 C21 5.2130 -0.2065 -4.9748 C.2 1 noname 0.1691 25 H1 6.8761 3.6717 -1.9856 H 1 noname 0.0347 26 H2 3.8040 0.1918 -6.7352 H 1 noname 0.0347 27 H3 8.4498 1.9475 -2.8218 H 1 noname 0.0236 28 H4 6.9572 1.2028 -2.2007 H 1 noname 0.0236 29 H5 1.3574 0.3582 -6.6448 H 1 noname 0.0236 30 H6 1.2208 -1.3652 -7.0682 H 1 noname 0.0236 31 H7 1.9784 -0.8837 -5.5312 H 1 noname 0.0236 32 H8 2.4642 0.8530 -8.7240 H 1 noname 0.0236 33 H9 2.5151 -0.8324 -9.2942 H 1 noname 0.0236 34 H10 4.0197 0.1099 -9.1672 H 1 noname 0.0236 35 H11 8.3681 4.2030 -3.8935 H 1 noname 0.0236 36 H12 6.8174 5.0651 -4.0359 H 1 noname 0.0236 37 H13 7.1262 3.6194 -5.0272 H 1 noname 0.0236 38 H14 7.2079 1.3639 -3.9555 H 1 noname 0.0236 39 H15 2.5660 -2.8702 -8.4346 H 1 noname 0.0626 40 H16 4.7274 4.7585 -1.9994 H 1 noname 0.0626 41 H17 6.7906 -3.3180 -6.0765 H 1 noname 0.0653 42 H18 2.9011 1.1157 -4.6100 H 1 noname 0.0653 43 H19 3.7060 -4.9087 -8.5191 H 1 noname 0.0625 44 H20 2.3813 4.5788 -2.2476 H 1 noname 0.0625 45 H21 6.1985 -5.9821 -6.3226 H 1 noname 0.0279 46 H22 5.4641 -6.3227 -7.9078 H 1 noname 0.0279 47 H23 0.6240 1.7368 -3.1745 H 1 noname 0.0279 48 H24 0.4794 3.5043 -3.0223 H 1 noname 0.0279 49 H25 0.6822 2.7629 -4.6278 H 1 noname 0.0279 50 H26 7.0339 -5.4889 -7.8149 H 1 noname 0.0279 @BOND 1 1 8 1 2 1 24 1 3 2 9 1 4 2 24 1 5 3 24 2 6 4 7 1 7 4 12 1 8 4 13 1 9 4 25 1 10 5 6 1 11 5 10 1 12 5 11 1 13 5 26 1 14 6 9 2 15 6 15 1 16 7 8 2 17 7 14 1 18 8 16 1 19 9 17 1 20 10 29 1 21 10 30 1 22 10 31 1 23 11 32 1 24 11 33 1 25 11 34 1 26 12 35 1 27 12 36 1 28 12 37 1 29 13 27 1 30 13 28 1 31 13 38 1 32 14 20 2 33 14 40 1 34 15 21 2 35 15 39 1 36 16 18 2 37 16 42 1 38 17 19 2 39 17 41 1 40 18 20 1 41 18 23 1 42 19 21 1 43 19 22 1 44 20 44 1 45 21 43 1 46 22 45 1 47 22 46 1 48 22 50 1 49 23 47 1 50 23 48 1 51 23 49 1 @SUBSTRUCTURE 1 noname 1