@MOLECULE 76960549 49 50 1 SMALL USER_CHARGES @ATOM 1 S1 -6.1473 0.6736 0.2089 S.3 1 noname -0.1355 2 O1 -5.4835 0.6403 4.9554 O.3 1 noname -0.2132 3 O2 -3.7312 3.8352 3.1769 O.2 1 noname -0.2885 4 O3 -3.3506 1.1630 4.4553 O.2 1 noname -0.2486 5 O4 -3.8858 -3.2812 2.7804 O.3 1 noname -0.2147 6 O5 -4.2164 -4.0857 0.7029 O.2 1 noname -0.2537 7 O6 -0.1604 8.2928 3.8405 O.3 1 noname -0.2861 8 N1 -4.6324 -0.8661 1.7301 N.3 1 noname -0.1133 9 N2 -3.8468 1.9261 1.7360 N.3 1 noname -0.0628 10 N3 -1.1062 2.5218 1.2211 N.3 1 noname -0.3166 11 C1 -5.5304 0.2375 1.8864 C.3 1 noname 0.0834 12 C2 -4.9457 1.4618 2.6187 C.3 1 noname 0.1252 13 C3 -6.6850 -0.9762 -0.3973 C.3 1 noname 0.0219 14 C4 -4.9884 -2.0074 1.1464 C.2 1 noname -0.0069 15 C5 -5.9448 -2.0810 0.2001 C.2 1 noname -0.0068 16 C6 -2.1021 3.6121 1.3463 C.3 1 noname 0.1045 17 C7 -3.2921 3.1863 2.2030 C.2 1 noname 0.0521 18 C8 -4.5424 1.0723 4.0893 C.2 1 noname 0.1452 19 C9 -1.5879 4.8453 2.0152 C.2 1 noname -0.0560 20 C10 -6.2477 -3.2995 -0.2388 C.2 1 noname -0.0487 21 C11 -4.3582 -3.1525 1.5223 C.2 1 noname 0.0951 22 C12 -0.5557 4.7434 3.0152 C.2 1 noname -0.0409 23 C13 -2.1665 6.1201 1.6692 C.2 1 noname -0.0409 24 C14 -7.4785 -3.5650 -0.6672 C.2 1 noname -0.0745 25 C15 -0.0577 5.9217 3.6475 C.2 1 noname -0.0293 26 C16 -1.6868 7.3070 2.2992 C.2 1 noname -0.0293 27 C17 -0.6361 7.1702 3.2609 C.2 1 noname -0.0013 28 C18 -7.8042 -4.8751 -1.1390 C.3 1 noname -0.0467 29 H1 -6.3628 -0.1634 2.4734 H 1 noname 0.0608 30 H2 -5.7649 2.2004 2.6405 H 1 noname 0.0604 31 H3 -4.2039 -1.0571 2.5791 H 1 noname 0.1295 32 H4 -7.7498 -1.1053 -0.2032 H 1 noname 0.0431 33 H5 -6.6354 -1.0381 -1.4844 H 1 noname 0.0431 34 H6 -3.5385 1.4502 0.9490 H 1 noname 0.1320 35 H7 -2.4949 3.8114 0.3394 H 1 noname 0.0611 36 H8 -5.5571 -4.0087 -0.2465 H 1 noname 0.0622 37 H9 -0.3250 2.8387 0.6434 H 1 noname 0.1194 38 H10 -1.5448 1.7084 0.7845 H 1 noname 0.1194 39 H11 -0.1812 3.8297 3.2709 H 1 noname 0.0627 40 H12 -2.9146 6.1730 0.9779 H 1 noname 0.0627 41 H13 -8.1691 -2.8558 -0.6595 H 1 noname 0.0573 42 H14 -5.2430 0.0095 5.6658 H 1 noname 0.2213 43 H15 0.6822 5.8747 4.3480 H 1 noname 0.0650 44 H16 -2.0790 8.2208 2.0720 H 1 noname 0.0650 45 H17 -8.6040 -5.2930 -0.5277 H 1 noname 0.0273 46 H18 -8.1329 -4.8163 -2.1766 H 1 noname 0.0273 47 H19 -6.9240 -5.5145 -1.0724 H 1 noname 0.0273 48 H20 -3.8410 -4.1663 3.1988 H 1 noname 0.2217 49 H21 -0.6406 9.0710 3.4881 H 1 noname 0.2181 @BOND 1 1 11 1 2 1 13 1 3 2 18 1 4 2 42 1 5 3 17 2 6 4 18 2 7 5 21 1 8 5 48 1 9 6 21 2 10 7 27 1 11 7 49 1 12 8 11 1 13 8 14 1 14 8 31 1 15 12 9 1 16 9 17 1 17 9 34 1 18 16 10 1 19 10 37 1 20 10 38 1 21 11 12 1 22 11 29 1 23 12 18 1 24 12 30 1 25 13 15 1 26 13 32 1 27 13 33 1 28 14 15 2 29 14 21 1 30 15 20 1 31 16 17 1 32 16 19 1 33 16 35 1 34 19 22 2 35 19 23 1 36 20 24 2 37 20 36 1 38 22 25 1 39 22 39 1 40 23 26 2 41 23 40 1 42 24 28 1 43 24 41 1 44 25 27 2 45 25 43 1 46 26 27 1 47 26 44 1 48 28 45 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1