@MOLECULE 76967600 46 46 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 2.7240 0.2656 -0.0354 C.2 1 noname 0.1441 15 C11 6.2554 1.8883 -4.5477 C.3 1 noname -0.0533 16 C12 7.0609 0.9630 -5.4620 C.3 1 noname -0.0533 17 C13 8.4073 1.6131 -5.7871 C.3 1 noname -0.0535 18 C14 9.2128 0.6878 -6.7014 C.3 1 noname -0.0561 19 C15 10.5591 1.3378 -7.0265 C.3 1 noname -0.0654 20 H1 1.1143 0.6506 1.2643 H 1 noname 0.0580 21 H2 0.7915 -1.6503 1.1248 H 1 noname 0.0288 22 H3 1.0520 -1.6733 -0.6823 H 1 noname 0.0288 23 H4 -1.4032 -1.1008 0.8796 H 1 noname 0.0280 24 H5 -1.2077 -1.6374 -0.8296 H 1 noname 0.0280 25 H6 -1.5324 0.5933 -1.4035 H 1 noname 0.0436 26 H7 -1.4065 1.0544 0.3764 H 1 noname 0.0436 27 H8 1.8137 3.4137 -2.5468 H 1 noname 0.0361 28 H9 2.5594 2.5577 -1.1677 H 1 noname 0.0361 29 H10 2.2036 1.3430 -3.9065 H 1 noname 0.0271 30 H11 2.9256 0.5615 -2.4795 H 1 noname 0.0271 31 H12 3.9352 3.1154 -3.8120 H 1 noname 0.0267 32 H13 4.6571 2.3339 -2.3850 H 1 noname 0.0267 33 H14 4.3555 1.0678 -5.1459 H 1 noname 0.0266 34 H15 5.0774 0.2863 -3.7189 H 1 noname 0.0266 35 H16 6.0870 2.8401 -5.0514 H 1 noname 0.0266 36 H17 6.8090 2.0587 -3.6244 H 1 noname 0.0266 37 H18 6.5073 0.7926 -6.3853 H 1 noname 0.0266 38 H19 7.2293 0.0111 -4.9583 H 1 noname 0.0266 39 H20 8.2389 2.5649 -6.2908 H 1 noname 0.0266 40 H21 8.9609 1.7835 -4.8638 H 1 noname 0.0266 41 H22 8.6592 0.5173 -7.6247 H 1 noname 0.0264 42 H23 9.3812 -0.2641 -6.1977 H 1 noname 0.0264 43 H24 11.1330 0.6786 -7.6779 H 1 noname 0.0230 44 H25 10.3908 2.2897 -7.5302 H 1 noname 0.0230 45 H26 11.1127 1.5083 -6.1032 H 1 noname 0.0230 46 H27 4.2514 1.5883 -0.1066 H 1 noname 0.2213 @BOND 1 1 9 2 2 2 14 1 3 2 46 1 4 3 14 2 5 4 5 1 6 4 8 1 7 4 9 1 8 5 6 1 9 5 14 1 10 5 20 1 11 6 7 1 12 6 21 1 13 6 22 1 14 7 8 1 15 7 23 1 16 7 24 1 17 8 25 1 18 8 26 1 19 9 10 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 15 1 30 13 33 1 31 13 34 1 32 15 16 1 33 15 35 1 34 15 36 1 35 16 17 1 36 16 37 1 37 16 38 1 38 17 18 1 39 17 39 1 40 17 40 1 41 18 19 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @SUBSTRUCTURE 1 noname 1