@MOLECULE 91810616 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 2.4697 -0.2446 1.2969 S.3 1 noname -0.1031 2 O1 -0.3439 -3.3240 1.9344 O.3 1 noname -0.3822 3 O2 -1.9325 -1.2341 1.7712 O.2 1 noname -0.2633 4 O3 4.7657 -5.1695 4.9360 O.3 1 noname -0.2774 5 N1 -0.3435 0.3111 1.9580 N.3 1 noname -0.1198 6 N2 -2.7029 2.9654 0.9169 N.3 1 noname -0.3184 7 C1 1.7771 -1.9425 1.3637 C.3 1 noname 0.0690 8 C2 0.1851 -2.1156 1.3375 C.3 1 noname 0.1440 9 C3 -0.7047 -0.9878 1.7373 C.2 1 noname 0.1497 10 C4 0.5280 0.6223 2.9638 C.2 1 noname -0.0001 11 C5 -0.8702 1.3646 1.1364 C.3 1 noname 0.0235 12 C6 2.5835 -2.7187 2.3677 C.2 1 noname -0.0591 13 C7 1.9157 0.4612 2.7976 C.2 1 noname -0.0029 14 C8 -2.1668 1.8928 1.7534 C.3 1 noname 0.0086 15 C9 0.0495 1.0726 4.2264 C.2 1 noname -0.0287 16 C10 2.7849 0.8129 3.8686 C.2 1 noname -0.0325 17 C11 3.9740 -2.9429 2.1024 C.2 1 noname -0.0430 18 C12 1.9940 -3.2597 3.5548 C.2 1 noname -0.0430 19 C13 0.9091 1.3672 5.3165 C.2 1 noname -0.0536 20 C14 2.2963 1.2418 5.1249 C.2 1 noname -0.0553 21 C15 4.7312 -3.7827 2.9535 C.2 1 noname -0.0284 22 C16 2.7417 -4.1345 4.3711 C.2 1 noname -0.0284 23 C17 4.0910 -4.3814 4.0721 C.2 1 noname 0.0000 24 C18 -3.9419 3.4701 1.5064 C.3 1 noname -0.0163 25 C19 4.7036 -6.5176 4.4943 C.3 1 noname 0.0423 26 H1 2.0748 -2.2996 0.3740 H 1 noname 0.0502 27 H2 -0.0908 -2.2935 0.3029 H 1 noname 0.0714 28 H3 -1.0739 0.9790 0.1374 H 1 noname 0.0453 29 H4 -0.1424 2.1736 1.0721 H 1 noname 0.0453 30 H5 -2.8945 1.0839 1.8176 H 1 noname 0.0441 31 H6 -1.9631 2.2785 2.7523 H 1 noname 0.0441 32 H7 -0.9503 1.1961 4.3682 H 1 noname 0.0639 33 H8 3.7898 0.7583 3.7473 H 1 noname 0.0634 34 H9 4.4391 -2.5302 1.2905 H 1 noname 0.0626 35 H10 1.0302 -3.0387 3.8524 H 1 noname 0.0626 36 H11 0.0178 -4.1052 1.4660 H 1 noname 0.2112 37 H12 0.5301 1.6625 6.2163 H 1 noname 0.0623 38 H13 2.9432 1.4576 5.8834 H 1 noname 0.0623 39 H14 -2.0206 3.7238 0.8566 H 1 noname 0.1219 40 H15 5.7191 -3.9551 2.7673 H 1 noname 0.0650 41 H16 2.3040 -4.5854 5.1746 H 1 noname 0.0650 42 H17 -4.3416 4.2697 0.8828 H 1 noname 0.0391 43 H18 -4.6696 2.6612 1.5707 H 1 noname 0.0391 44 H19 -3.7382 3.8558 2.5054 H 1 noname 0.0391 45 H20 5.2483 -7.1539 5.1918 H 1 noname 0.0535 46 H21 3.6625 -6.8372 4.4480 H 1 noname 0.0535 47 H22 5.1523 -6.5966 3.5041 H 1 noname 0.0535 @BOND 1 1 7 1 2 1 13 1 3 8 2 1 4 2 36 1 5 3 9 2 6 4 23 1 7 4 25 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 14 1 12 6 24 1 13 6 39 1 14 7 8 1 15 7 12 1 16 7 26 1 17 8 9 1 18 8 27 1 19 10 13 1 20 10 15 2 21 11 14 1 22 11 28 1 23 11 29 1 24 12 17 2 25 12 18 1 26 13 16 2 27 14 30 1 28 14 31 1 29 15 19 1 30 15 32 1 31 16 20 1 32 16 33 1 33 17 21 1 34 17 34 1 35 18 22 2 36 18 35 1 37 19 20 2 38 19 37 1 39 20 38 1 40 21 23 2 41 21 40 1 42 22 23 1 43 22 41 1 44 24 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 @SUBSTRUCTURE 1 noname 1