@MOLECULE 111616 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3637 -1.4909 -2.7261 S.2 1 noname 0.1519 2 O1 0.5009 -0.3406 -3.4398 O.2 1 noname -0.3148 3 C1 -1.8073 -0.6878 -1.8674 C.3 1 noname 0.0245 4 C2 0.7236 -2.3142 -1.4588 C.3 1 noname 0.0245 5 C3 -1.5029 -0.3230 -0.3901 C.3 1 noname 0.0112 6 C4 -0.0142 -2.3822 -0.1002 C.3 1 noname 0.0112 7 N1 -0.4918 -1.0840 0.3130 N.3 1 noname -0.1403 8 C5 0.1911 -0.5193 1.3390 C.2 1 noname 0.0598 9 N2 1.4005 0.0205 0.9909 N.2 1 noname -0.2402 10 C6 -0.2476 -0.5653 2.6986 C.2 1 noname 0.0220 11 C7 2.2771 0.5019 1.9096 C.2 1 noname 0.0413 12 C8 -1.4026 -1.0579 3.0657 C.1 1 noname -0.0100 13 C9 0.6805 -0.0578 3.6382 C.2 1 noname 0.0314 14 N3 1.8835 0.4388 3.2147 N.2 1 noname -0.2651 15 C10 -2.4618 -1.5047 3.3823 C.1 1 noname -0.0259 16 C11 0.3546 -0.0639 5.0614 C.3 1 noname 0.0414 17 C12 -3.5974 -1.9833 3.7160 C.2 1 noname -0.0258 18 C13 -4.5262 -2.3715 2.7056 C.2 1 noname 0.0130 19 C14 -3.9255 -2.1252 5.1048 C.2 1 noname -0.0242 20 N4 -5.7377 -2.8825 3.1215 N.2 1 noname -0.2633 21 C15 -5.1912 -2.6591 5.5048 C.2 1 noname -0.0315 22 C16 -6.0860 -3.0328 4.4593 C.2 1 noname 0.0174 23 N5 -7.2866 -3.5390 4.7723 N.3 1 noname -0.1209 24 H1 -1.9977 0.2864 -2.3178 H 1 noname 0.0367 25 H2 -2.6169 -1.4112 -1.7710 H 1 noname 0.0367 26 H3 0.8671 -3.3624 -1.7213 H 1 noname 0.0367 27 H4 1.5861 -1.6825 -1.2467 H 1 noname 0.0367 28 H5 -1.0937 0.6872 -0.4026 H 1 noname 0.0512 29 H6 -2.4129 -0.5354 0.1711 H 1 noname 0.0512 30 H7 -0.9133 -2.9814 -0.2441 H 1 noname 0.0512 31 H8 0.7162 -2.6686 0.6565 H 1 noname 0.0512 32 H9 3.2419 0.9156 1.6161 H 1 noname 0.1062 33 H10 0.2745 -1.0931 5.4113 H 1 noname 0.0296 34 H11 1.1406 0.4484 5.6163 H 1 noname 0.0296 35 H12 -0.5945 0.4484 5.2190 H 1 noname 0.0296 36 H13 -4.3151 -2.2797 1.6402 H 1 noname 0.0853 37 H14 -3.2047 -1.8239 5.8649 H 1 noname 0.0637 38 H15 -5.4607 -2.7754 6.5545 H 1 noname 0.0656 39 H16 -8.0789 -2.9238 4.8902 H 1 noname 0.1257 40 H17 -7.3992 -4.5358 4.8902 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 12 15 3 16 13 16 1 17 13 14 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 3 24 1 27 3 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 11 32 1 35 16 33 1 36 16 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 21 38 1 41 23 39 1 42 23 40 1 @SUBSTRUCTURE 1 noname 1