@MOLECULE 76957975 70 70 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 9.2128 0.6878 -6.7014 C.3 1 noname -0.0533 18 C14 10.5591 1.3378 -7.0265 C.3 1 noname -0.0533 19 C15 2.7240 0.2656 -0.0354 C.2 1 noname 0.1441 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 -0.0533 22 C18 13.5166 0.1373 -9.1802 C.3 1 noname -0.0533 23 C19 14.8629 0.7874 -9.5053 C.3 1 noname -0.0533 24 C20 15.6684 -0.1379 -10.4196 C.3 1 noname -0.0533 25 C21 17.0147 0.5122 -10.7447 C.3 1 noname -0.0535 26 C22 17.8203 -0.4131 -11.6590 C.3 1 noname -0.0561 27 C23 19.1666 0.2370 -11.9841 C.3 1 noname -0.0654 28 H1 1.1143 0.6506 1.2643 H 1 noname 0.0580 29 H2 0.7915 -1.6503 1.1248 H 1 noname 0.0288 30 H3 1.0520 -1.6733 -0.6823 H 1 noname 0.0288 31 H4 -1.4032 -1.1008 0.8796 H 1 noname 0.0280 32 H5 -1.2077 -1.6374 -0.8296 H 1 noname 0.0280 33 H6 -1.5324 0.5933 -1.4035 H 1 noname 0.0436 34 H7 -1.4065 1.0544 0.3764 H 1 noname 0.0436 35 H8 1.8137 3.4137 -2.5468 H 1 noname 0.0361 36 H9 2.5594 2.5577 -1.1677 H 1 noname 0.0361 37 H10 2.2036 1.3430 -3.9065 H 1 noname 0.0271 38 H11 2.9256 0.5615 -2.4795 H 1 noname 0.0271 39 H12 3.9352 3.1154 -3.8120 H 1 noname 0.0267 40 H13 4.6571 2.3339 -2.3850 H 1 noname 0.0267 41 H14 4.3555 1.0678 -5.1459 H 1 noname 0.0266 42 H15 5.0774 0.2863 -3.7189 H 1 noname 0.0266 43 H16 6.0870 2.8401 -5.0514 H 1 noname 0.0266 44 H17 6.8090 2.0587 -3.6244 H 1 noname 0.0266 45 H18 6.5073 0.7926 -6.3853 H 1 noname 0.0266 46 H19 7.2293 0.0111 -4.9583 H 1 noname 0.0266 47 H20 8.2389 2.5649 -6.2908 H 1 noname 0.0266 48 H21 8.9609 1.7835 -4.8638 H 1 noname 0.0266 49 H22 8.6592 0.5173 -7.6247 H 1 noname 0.0266 50 H23 9.3812 -0.2641 -6.1977 H 1 noname 0.0266 51 H24 10.3908 2.2897 -7.5302 H 1 noname 0.0266 52 H25 11.1127 1.5083 -6.1032 H 1 noname 0.0266 53 H26 10.8111 0.2421 -8.8641 H 1 noname 0.0266 54 H27 11.5330 -0.5393 -7.4371 H 1 noname 0.0266 55 H28 12.5427 2.0145 -8.7696 H 1 noname 0.0266 56 H29 13.2646 1.2331 -7.3426 H 1 noname 0.0266 57 H30 12.9629 -0.0331 -10.1035 H 1 noname 0.0266 58 H31 13.6849 -0.8145 -8.6765 H 1 noname 0.0266 59 H32 14.6945 1.7393 -10.0090 H 1 noname 0.0266 60 H33 15.4165 0.9578 -8.5820 H 1 noname 0.0266 61 H34 15.1148 -0.3083 -11.3429 H 1 noname 0.0266 62 H35 15.8368 -1.0898 -9.9159 H 1 noname 0.0266 63 H36 16.8464 1.4641 -11.2484 H 1 noname 0.0266 64 H37 17.5684 0.6826 -9.8214 H 1 noname 0.0266 65 H38 17.2667 -0.5835 -12.5823 H 1 noname 0.0264 66 H39 17.9886 -1.3650 -11.1553 H 1 noname 0.0264 67 H40 19.7405 -0.4222 -12.6354 H 1 noname 0.0230 68 H41 18.9983 1.1889 -12.4878 H 1 noname 0.0230 69 H42 19.7202 0.4074 -11.0608 H 1 noname 0.0230 70 H43 4.2514 1.5883 -0.1066 H 1 noname 0.2213 @BOND 1 1 9 2 2 2 19 1 3 2 70 1 4 3 19 2 5 4 5 1 6 4 8 1 7 4 9 1 8 5 6 1 9 5 19 1 10 5 28 1 11 6 7 1 12 6 29 1 13 6 30 1 14 7 8 1 15 7 31 1 16 7 32 1 17 8 33 1 18 8 34 1 19 9 10 1 20 10 11 1 21 10 35 1 22 10 36 1 23 11 12 1 24 11 37 1 25 11 38 1 26 12 13 1 27 12 39 1 28 12 40 1 29 13 14 1 30 13 41 1 31 13 42 1 32 14 15 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 17 1 39 16 47 1 40 16 48 1 41 17 18 1 42 17 49 1 43 17 50 1 44 18 20 1 45 18 51 1 46 18 52 1 47 20 21 1 48 20 53 1 49 20 54 1 50 21 22 1 51 21 55 1 52 21 56 1 53 22 23 1 54 22 57 1 55 22 58 1 56 23 24 1 57 23 59 1 58 23 60 1 59 24 25 1 60 24 61 1 61 24 62 1 62 25 26 1 63 25 63 1 64 25 64 1 65 26 27 1 66 26 65 1 67 26 66 1 68 27 67 1 69 27 68 1 70 27 69 1 @SUBSTRUCTURE 1 noname 1