@MOLECULE 71324418 57 56 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9819 4.2756 0.2800 O.3 1 noname -0.2071 2 O2 -3.2168 2.9455 -1.3686 O.2 1 noname -0.2542 3 O3 -6.1988 8.5364 -0.0913 O.3 1 noname -0.3932 4 C1 1.5191 -2.4407 0.5406 C.3 1 noname -0.0533 5 C2 2.3610 -3.2446 1.5335 C.3 1 noname -0.0533 6 C3 0.7659 -1.3374 1.2866 C.3 1 noname -0.0533 7 C4 3.1141 -4.3479 0.7876 C.3 1 noname -0.0533 8 C5 -0.0760 -0.5336 0.2937 C.3 1 noname -0.0533 9 C6 3.9560 -5.1518 1.7805 C.3 1 noname -0.0533 10 C7 -0.8291 0.5697 1.0396 C.3 1 noname -0.0528 11 C8 4.7092 -6.2550 1.0345 C.3 1 noname -0.0533 12 C9 -1.6710 1.3736 0.0467 C.3 1 noname -0.0439 13 C10 5.5510 -7.0589 2.0275 C.3 1 noname -0.0535 14 C11 6.3042 -8.1622 1.2815 C.3 1 noname -0.0561 15 C12 -2.4242 2.4769 0.7927 C.3 1 noname 0.0337 16 C13 7.1461 -8.9661 2.2744 C.3 1 noname -0.0654 17 C14 -3.2275 3.2440 -0.1548 C.2 1 noname 0.1399 18 C15 -5.1117 6.4001 0.1539 C.3 1 noname -0.0030 19 C16 -4.2395 5.3778 -0.5775 C.3 1 noname 0.0588 20 C17 -5.3893 7.5876 -0.7701 C.3 1 noname 0.0535 21 C18 -6.1182 7.0992 -2.0235 C.3 1 noname -0.0389 22 H1 0.8039 -3.1022 0.0516 H 1 noname 0.0266 23 H2 2.1710 -1.9925 -0.2092 H 1 noname 0.0266 24 H3 1.7090 -3.6928 2.2833 H 1 noname 0.0266 25 H4 3.0761 -2.5832 2.0225 H 1 noname 0.0266 26 H5 0.1140 -1.7856 2.0364 H 1 noname 0.0266 27 H6 1.4811 -0.6760 1.7756 H 1 noname 0.0266 28 H7 2.3990 -5.0093 0.2986 H 1 noname 0.0266 29 H8 3.7661 -3.8997 0.0378 H 1 noname 0.0266 30 H9 -0.7911 -1.1950 -0.1953 H 1 noname 0.0266 31 H10 0.5760 -0.0854 -0.4561 H 1 noname 0.0266 32 H11 3.3041 -5.5999 2.5303 H 1 noname 0.0266 33 H12 4.6712 -4.4903 2.2695 H 1 noname 0.0266 34 H13 -1.4811 0.1215 1.7894 H 1 noname 0.0267 35 H14 -0.1140 1.2312 1.5286 H 1 noname 0.0267 36 H15 3.9940 -6.9165 0.5455 H 1 noname 0.0266 37 H16 5.3611 -5.8069 0.2847 H 1 noname 0.0266 38 H17 -2.3862 0.7122 -0.4423 H 1 noname 0.0272 39 H18 -1.0191 1.8218 -0.7031 H 1 noname 0.0272 40 H19 4.8991 -7.5071 2.7773 H 1 noname 0.0266 41 H20 6.2662 -6.3975 2.5165 H 1 noname 0.0266 42 H21 5.5890 -8.8236 0.7925 H 1 noname 0.0264 43 H22 6.9562 -7.7140 0.5317 H 1 noname 0.0264 44 H23 -3.0761 2.0287 1.5425 H 1 noname 0.0372 45 H24 -1.7090 3.1383 1.2817 H 1 noname 0.0372 46 H25 7.6827 -9.7521 1.7430 H 1 noname 0.0230 47 H26 6.4941 -9.4142 3.0242 H 1 noname 0.0230 48 H27 7.8613 -8.3046 2.7634 H 1 noname 0.0230 49 H28 -6.0547 5.9344 0.4403 H 1 noname 0.0316 50 H29 -4.5924 6.7481 1.0468 H 1 noname 0.0316 51 H30 -4.7588 5.0298 -1.4705 H 1 noname 0.0574 52 H31 -3.2965 5.8435 -0.8639 H 1 noname 0.0574 53 H32 -4.4463 8.0533 -1.0565 H 1 noname 0.0597 54 H33 -5.4968 6.3708 -2.5445 H 1 noname 0.0256 55 H34 -7.0612 6.6335 -1.7371 H 1 noname 0.0256 56 H35 -6.3159 7.9452 -2.6817 H 1 noname 0.0256 57 H36 -5.7319 8.8493 0.7116 H 1 noname 0.2104 @BOND 1 1 17 1 2 1 19 1 3 2 17 2 4 3 20 1 5 3 57 1 6 4 5 1 7 4 6 1 8 4 22 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 6 27 1 16 7 9 1 17 7 28 1 18 7 29 1 19 8 10 1 20 8 30 1 21 8 31 1 22 9 11 1 23 9 32 1 24 9 33 1 25 10 12 1 26 10 34 1 27 10 35 1 28 11 13 1 29 11 36 1 30 11 37 1 31 12 15 1 32 12 38 1 33 12 39 1 34 13 14 1 35 13 40 1 36 13 41 1 37 14 16 1 38 14 42 1 39 14 43 1 40 15 17 1 41 15 44 1 42 15 45 1 43 16 46 1 44 16 47 1 45 16 48 1 46 18 19 1 47 18 20 1 48 18 49 1 49 18 50 1 50 19 51 1 51 19 52 1 52 20 21 1 53 20 53 1 54 21 54 1 55 21 55 1 56 21 56 1 @SUBSTRUCTURE 1 noname 1