@MOLECULE 125491 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 6.0793 -4.8684 0.0409 S 1 noname -0.0221 2 O1 6.9948 -4.4145 1.2590 O.2 1 noname -0.1950 3 O2 6.4634 -4.0278 -1.2529 O.2 1 noname -0.1950 4 C1 4.4173 -4.5935 0.4348 C.2 1 noname 0.0447 5 C2 6.3372 -6.6201 -0.2833 C.3 1 noname 0.0506 6 C3 3.3559 -4.9049 -0.4679 C.2 1 noname 0.0427 7 C4 4.0080 -4.0370 1.6904 C.2 1 noname 0.0332 8 N1 2.0379 -4.6785 -0.1358 N.2 1 noname -0.2341 9 C5 2.6328 -3.7994 2.0402 C.2 1 noname 0.0264 10 C6 1.6684 -4.1456 1.0700 C.2 1 noname 0.0287 11 N2 2.3021 -3.2643 3.2574 N.3 1 noname 0.0180 12 C7 1.2810 -2.8421 4.0997 C.2 1 noname 0.0637 13 N3 1.9729 -2.4210 5.2051 N.2 1 noname -0.2440 14 C8 -0.1747 -2.7340 4.1300 C.2 1 noname 0.0147 15 C9 1.4094 -1.9066 6.3372 C.2 1 noname 0.0221 16 C10 -1.1805 -3.0725 3.1716 C.2 1 noname 0.0827 17 C11 -0.7358 -2.1896 5.3334 C.2 1 noname 0.0078 18 C12 0.0131 -1.7719 6.4396 C.2 1 noname -0.0223 19 N4 -2.5187 -2.8710 3.4418 N.2 1 noname -0.2171 20 N5 -0.8677 -3.6022 1.9648 N.2 1 noname -0.2385 21 C13 -0.6212 -1.2258 7.6359 C.3 1 noname 0.0856 22 C14 -3.4904 -3.1824 2.5530 C.2 1 noname 0.0964 23 C15 -1.8142 -3.9286 1.0442 C.2 1 noname 0.0686 24 O3 -1.3586 -0.0622 7.2914 O.3 1 noname -0.3856 25 C16 -1.5661 -2.2699 8.2341 C.3 1 noname -0.0320 26 C17 0.4536 -0.8630 8.6626 C.3 1 noname -0.0320 27 N6 -3.1175 -3.7112 1.3573 N.2 1 noname -0.2273 28 N7 -4.7823 -2.9755 2.8428 N.3 1 noname -0.0771 29 C18 -1.4388 -4.4978 -0.2468 C.3 1 noname 0.0696 30 H1 6.4163 -7.1568 0.6621 H 1 noname 0.0430 31 H2 5.4953 -7.0118 -0.8542 H 1 noname 0.0430 32 H3 7.2563 -6.7525 -0.8542 H 1 noname 0.0430 33 H4 3.5598 -5.3324 -1.4496 H 1 noname 0.0855 34 H5 4.7810 -3.7818 2.4153 H 1 noname 0.0656 35 H6 0.6051 -3.9968 1.2579 H 1 noname 0.0856 36 H7 3.1806 -3.1205 3.7345 H 1 noname 0.1358 37 H8 2.0685 -1.6060 7.1517 H 1 noname 0.0843 38 H9 -1.8178 -2.0850 5.4136 H 1 noname 0.0635 39 H10 -1.6423 0.3855 8.0918 H 1 noname 0.2112 40 H11 -1.5209 -2.2199 9.3220 H 1 noname 0.0263 41 H12 -2.5852 -2.0696 7.9032 H 1 noname 0.0263 42 H13 -1.2654 -3.2640 7.9032 H 1 noname 0.0263 43 H14 0.0555 -0.9974 9.6683 H 1 noname 0.0263 44 H15 1.3202 -1.5098 8.5254 H 1 noname 0.0263 45 H16 0.7509 0.1767 8.5254 H 1 noname 0.0263 46 H17 -5.1308 -2.0339 2.9521 H 1 noname 0.1273 47 H18 -5.4074 -3.7613 2.9521 H 1 noname 0.1273 48 H19 -1.4572 -5.5858 -0.1834 H 1 noname 0.0312 49 H20 -2.1440 -4.1663 -1.0090 H 1 noname 0.0312 50 H21 -0.4348 -4.1663 -0.5119 H 1 noname 0.0312 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 11 1 11 9 10 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 2 20 16 20 1 21 17 18 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 21 26 1 28 22 27 2 29 22 28 1 30 23 29 1 31 23 27 1 32 5 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 7 34 1 37 10 35 1 38 11 36 1 39 15 37 1 40 17 38 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 28 46 1 49 28 47 1 50 29 48 1 51 29 49 1 52 29 50 1 @SUBSTRUCTURE 1 noname 1