@MOLECULE 71587906 58 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3094 2.3409 -2.4125 O.2 1 noname -0.2945 2 O2 3.4123 1.3547 0.3341 O.3 1 noname -0.2138 3 O3 3.3985 -0.6473 -0.5774 O.2 1 noname -0.2493 4 N1 0.3656 0.9737 -0.6751 N.3 1 noname -0.0610 5 C1 1.2540 0.2673 0.2329 C.3 1 noname 0.1028 6 C2 0.6333 -1.1431 0.1730 C.3 1 noname -0.0263 7 C3 -0.8685 -0.9467 -0.0576 C.3 1 noname -0.0379 8 C4 -0.9758 0.5182 -0.4693 C.3 1 noname 0.0067 9 C5 0.6228 1.8974 -1.6930 C.2 1 noname 0.0456 10 C6 1.9446 2.4468 -2.0609 C.3 1 noname 0.0214 11 C7 2.7572 1.5134 -2.9832 C.3 1 noname -0.0450 12 C8 4.1035 2.1635 -3.3083 C.3 1 noname -0.0528 13 C9 4.9091 1.2382 -4.2226 C.3 1 noname -0.0533 14 C10 6.2554 1.8883 -4.5477 C.3 1 noname -0.0533 15 C11 7.0609 0.9630 -5.4620 C.3 1 noname -0.0533 16 C12 8.4073 1.6131 -5.7871 C.3 1 noname -0.0533 17 C13 2.7240 0.2656 -0.0354 C.2 1 noname 0.1441 18 C14 9.2128 0.6878 -6.7014 C.3 1 noname -0.0533 19 C15 10.5591 1.3378 -7.0265 C.3 1 noname -0.0533 20 C16 11.3647 0.4126 -7.9408 C.3 1 noname -0.0533 21 C17 12.7110 1.0626 -8.2659 C.3 1 noname -0.0535 22 C18 13.5166 0.1373 -9.1802 C.3 1 noname -0.0561 23 C19 14.8629 0.7874 -9.5053 C.3 1 noname -0.0654 24 H1 1.1143 0.6506 1.2643 H 1 noname 0.0580 25 H2 0.7915 -1.6503 1.1248 H 1 noname 0.0288 26 H3 1.0520 -1.6733 -0.6823 H 1 noname 0.0288 27 H4 -1.4032 -1.1008 0.8796 H 1 noname 0.0280 28 H5 -1.2077 -1.6374 -0.8296 H 1 noname 0.0280 29 H6 -1.5324 0.5933 -1.4035 H 1 noname 0.0436 30 H7 -1.4065 1.0544 0.3764 H 1 noname 0.0436 31 H8 1.8137 3.4137 -2.5468 H 1 noname 0.0361 32 H9 2.5594 2.5577 -1.1677 H 1 noname 0.0361 33 H10 2.2036 1.3430 -3.9065 H 1 noname 0.0271 34 H11 2.9256 0.5615 -2.4795 H 1 noname 0.0271 35 H12 3.9352 3.1154 -3.8120 H 1 noname 0.0267 36 H13 4.6571 2.3339 -2.3850 H 1 noname 0.0267 37 H14 4.3555 1.0678 -5.1459 H 1 noname 0.0266 38 H15 5.0774 0.2863 -3.7189 H 1 noname 0.0266 39 H16 6.0870 2.8401 -5.0514 H 1 noname 0.0266 40 H17 6.8090 2.0587 -3.6244 H 1 noname 0.0266 41 H18 6.5073 0.7926 -6.3853 H 1 noname 0.0266 42 H19 7.2293 0.0111 -4.9583 H 1 noname 0.0266 43 H20 8.2389 2.5649 -6.2908 H 1 noname 0.0266 44 H21 8.9609 1.7835 -4.8638 H 1 noname 0.0266 45 H22 8.6592 0.5173 -7.6247 H 1 noname 0.0266 46 H23 9.3812 -0.2641 -6.1977 H 1 noname 0.0266 47 H24 10.3908 2.2897 -7.5302 H 1 noname 0.0266 48 H25 11.1127 1.5083 -6.1032 H 1 noname 0.0266 49 H26 10.8111 0.2421 -8.8641 H 1 noname 0.0266 50 H27 11.5330 -0.5393 -7.4371 H 1 noname 0.0266 51 H28 12.5427 2.0145 -8.7696 H 1 noname 0.0266 52 H29 13.2646 1.2331 -7.3426 H 1 noname 0.0266 53 H30 12.9629 -0.0331 -10.1035 H 1 noname 0.0264 54 H31 13.6849 -0.8145 -8.6765 H 1 noname 0.0264 55 H32 15.4368 0.1282 -10.1566 H 1 noname 0.0230 56 H33 14.6945 1.7393 -10.0090 H 1 noname 0.0230 57 H34 15.4165 0.9578 -8.5820 H 1 noname 0.0230 58 H35 4.2514 1.5883 -0.1066 H 1 noname 0.2213 @BOND 1 1 9 2 2 2 17 1 3 2 58 1 4 3 17 2 5 4 5 1 6 4 8 1 7 4 9 1 8 5 6 1 9 5 17 1 10 5 24 1 11 6 7 1 12 6 25 1 13 6 26 1 14 7 8 1 15 7 27 1 16 7 28 1 17 8 29 1 18 8 30 1 19 9 10 1 20 10 11 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 13 1 27 12 35 1 28 12 36 1 29 13 14 1 30 13 37 1 31 13 38 1 32 14 15 1 33 14 39 1 34 14 40 1 35 15 16 1 36 15 41 1 37 15 42 1 38 16 18 1 39 16 43 1 40 16 44 1 41 18 19 1 42 18 45 1 43 18 46 1 44 19 20 1 45 19 47 1 46 19 48 1 47 20 21 1 48 20 49 1 49 20 50 1 50 21 22 1 51 21 51 1 52 21 52 1 53 22 23 1 54 22 53 1 55 22 54 1 56 23 55 1 57 23 56 1 58 23 57 1 @SUBSTRUCTURE 1 noname 1