@MOLECULE 109374179 32 32 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6020 0.0102 1.4148 S.3 1 noname -0.1183 2 O1 -0.0534 -3.8124 3.8081 O.3 1 noname -0.3952 3 O2 -3.6866 1.4611 0.0707 O.2 1 noname -0.2716 4 N1 0.6740 0.4719 1.7849 N.2 1 noname -0.1458 5 N2 -1.6178 2.0730 -0.5448 N.3 1 noname -0.0789 6 N3 0.2687 1.3123 0.8451 N.2 1 noname -0.1276 7 N4 -3.3840 2.1289 -2.0495 N.3 1 noname -0.0580 8 C1 0.0454 -1.4439 3.3765 C.3 1 noname 0.1008 9 C2 -0.2595 -2.8296 2.8040 C.3 1 noname 0.0547 10 C3 -0.1665 -0.4334 2.3442 C.2 1 noname 0.1165 11 C4 -0.8827 -1.1658 4.5606 C.3 1 noname -0.0512 12 C5 1.5005 -1.3953 3.8467 C.3 1 noname -0.0512 13 C6 -1.0091 1.3217 0.3829 C.2 1 noname 0.1373 14 C7 -0.8937 3.0692 -1.2314 C.3 1 noname 0.0030 15 C8 -2.9146 1.8777 -0.8198 C.2 1 noname 0.0516 16 C9 -4.4774 1.3931 -2.5508 C.3 1 noname -0.0075 17 H1 -1.2962 -2.8643 2.4691 H 1 noname 0.0573 18 H2 0.4017 -3.0278 1.9605 H 1 noname 0.0573 19 H3 -0.6655 -0.1786 4.9685 H 1 noname 0.0241 20 H4 -1.9194 -1.2004 4.2257 H 1 noname 0.0241 21 H5 1.7178 -0.4081 4.2546 H 1 noname 0.0241 22 H6 1.6588 -2.1497 4.6174 H 1 noname 0.0241 23 H7 2.1618 -1.5934 3.0031 H 1 noname 0.0241 24 H8 -0.7245 -1.9202 5.3313 H 1 noname 0.0241 25 H9 -0.2487 -4.7000 3.4414 H 1 noname 0.2100 26 H10 -1.3510 4.0416 -1.0489 H 1 noname 0.0404 27 H11 -0.9070 2.8563 -2.3004 H 1 noname 0.0404 28 H12 0.1366 3.0797 -0.8758 H 1 noname 0.0404 29 H13 -2.9715 2.8169 -2.5949 H 1 noname 0.1320 30 H14 -5.2975 2.0730 -2.7818 H 1 noname 0.0397 31 H15 -4.8036 0.6715 -1.8019 H 1 noname 0.0397 32 H16 -4.1762 0.8662 -3.4562 H 1 noname 0.0397 @BOND 1 1 10 1 2 1 13 1 3 2 9 1 4 2 25 1 5 3 15 2 6 4 6 1 7 4 10 2 8 5 13 1 9 5 14 1 10 5 15 1 11 6 13 2 12 7 15 1 13 7 16 1 14 7 29 1 15 8 9 1 16 8 10 1 17 8 11 1 18 8 12 1 19 9 17 1 20 9 18 1 21 11 19 1 22 11 20 1 23 11 24 1 24 12 21 1 25 12 22 1 26 12 23 1 27 14 26 1 28 14 27 1 29 14 28 1 30 16 30 1 31 16 31 1 32 16 32 1 @SUBSTRUCTURE 1 noname 1