@MOLECULE 72710697 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 -5.5900 -1.9772 3.0300 S.3 1 noname -0.1331 2 O1 -5.3648 -4.7835 -0.8123 O.3 1 noname -0.2136 3 O2 -7.0138 -4.7920 0.7218 O.2 1 noname -0.2491 4 O3 -0.6576 -2.4804 4.4104 O.2 1 noname -0.2953 5 N1 -4.3238 -2.7870 1.0817 N.3 1 noname -0.2914 6 N2 -1.9347 -3.6750 2.7593 N.3 1 noname -0.0774 7 C1 -6.7560 -2.3441 1.6529 C.3 1 noname 0.0369 8 C2 -5.7381 -2.8242 0.5829 C.3 1 noname 0.1089 9 C3 -4.2039 -3.0590 2.5403 C.3 1 noname 0.0677 10 C4 -7.4153 -1.0457 1.1834 C.3 1 noname -0.0486 11 C5 -7.7099 -3.4764 2.0388 C.3 1 noname -0.0486 12 C6 -2.8875 -2.6680 3.2001 C.3 1 noname 0.0276 13 C7 -6.0724 -4.1836 0.1685 C.2 1 noname 0.1445 14 C8 -0.7491 -3.3656 3.5326 C.2 1 noname 0.0400 15 C9 0.3744 -4.3110 3.0888 C.3 1 noname 0.0463 16 C10 1.6009 -4.0367 3.8556 C.2 1 noname -0.0512 17 C11 1.8049 -4.7197 5.0963 C.2 1 noname -0.0548 18 C12 2.5169 -3.0533 3.3639 C.2 1 noname -0.0548 19 C13 2.9520 -4.3954 5.8933 C.2 1 noname -0.0599 20 C14 3.6692 -2.7165 4.1480 C.2 1 noname -0.0599 21 C15 3.8562 -3.3987 5.3961 C.2 1 noname -0.0615 22 H1 -5.8338 -2.2261 -0.3233 H 1 noname 0.0588 23 H2 -4.4630 -4.1076 2.6864 H 1 noname 0.0596 24 H3 -3.7613 -3.4634 0.5616 H 1 noname 0.1242 25 H4 -8.3899 -3.6767 1.2108 H 1 noname 0.0245 26 H5 -8.1056 -1.2629 0.3682 H 1 noname 0.0245 27 H6 -7.9618 -0.5954 2.0120 H 1 noname 0.0245 28 H7 -6.6482 -0.3539 0.8354 H 1 noname 0.0245 29 H8 -8.2841 -3.1841 2.9180 H 1 noname 0.0245 30 H9 -7.1352 -4.3752 2.2625 H 1 noname 0.0245 31 H10 -2.9949 -2.7191 4.2836 H 1 noname 0.0458 32 H11 -2.5577 -1.6515 2.9855 H 1 noname 0.0458 33 H12 -2.0621 -4.3813 2.1068 H 1 noname 0.1310 34 H13 0.0665 -5.3436 3.2532 H 1 noname 0.0411 35 H14 0.5003 -4.1371 2.0202 H 1 noname 0.0411 36 H15 1.1423 -5.4289 5.4100 H 1 noname 0.0625 37 H16 2.3520 -2.5974 2.4665 H 1 noname 0.0625 38 H17 3.1198 -4.8589 6.7863 H 1 noname 0.0622 39 H18 4.3355 -2.0135 3.8282 H 1 noname 0.0622 40 H19 4.6737 -3.1632 5.9586 H 1 noname 0.0622 41 H20 -5.2551 -5.7574 -0.8119 H 1 noname 0.2213 @BOND 1 1 7 1 2 1 9 1 3 2 13 1 4 2 41 1 5 3 13 2 6 4 14 2 7 5 8 1 8 5 9 1 9 5 24 1 10 6 12 1 11 6 14 1 12 6 33 1 13 7 8 1 14 7 10 1 15 7 11 1 16 8 13 1 17 8 22 1 18 9 12 1 19 9 23 1 20 10 26 1 21 10 27 1 22 10 28 1 23 11 25 1 24 11 29 1 25 11 30 1 26 12 31 1 27 12 32 1 28 14 15 1 29 15 16 1 30 15 34 1 31 15 35 1 32 16 17 2 33 16 18 1 34 17 19 1 35 17 36 1 36 18 20 2 37 18 37 1 38 19 21 2 39 19 38 1 40 20 21 1 41 20 39 1 42 21 40 1 @SUBSTRUCTURE 1 noname 1