@MOLECULE 90479478 61 63 1 SMALL USER_CHARGES @ATOM 1 S1 6.7156 3.8021 -1.6497 S.3 1 noname -0.0319 2 O1 3.2125 3.5331 -4.7526 O.3 1 noname -0.2074 3 O2 6.9581 4.2292 1.5921 O.2 1 noname -0.2972 4 O3 5.8605 6.1482 -2.3443 O.2 1 noname -0.2815 5 O4 2.6433 5.6122 -5.4049 O.2 1 noname -0.2584 6 N1 4.9618 3.9991 0.5946 N.3 1 noname 0.0176 7 N2 6.0910 6.5773 4.0377 N.2 1 noname -0.2456 8 N3 6.6636 4.3805 4.6778 N.2 1 noname -0.2690 9 N4 4.5935 6.9533 2.2703 N.3 1 noname -0.1140 10 C1 4.3749 3.5328 -0.4798 C.2 1 noname -0.0569 11 C2 4.2270 4.1553 1.7878 C.3 1 noname 0.0400 12 C3 5.0681 3.3855 -1.6053 C.2 1 noname 0.0169 13 C4 4.4274 2.8765 -2.7781 C.3 1 noname 0.0041 14 C5 5.0997 4.6869 2.8306 C.2 1 noname -0.0073 15 C6 3.8486 4.0384 -3.5880 C.3 1 noname 0.0613 16 C7 2.9891 3.1824 -0.4425 C.3 1 noname -0.0282 17 C8 5.2619 6.0899 3.0472 C.2 1 noname 0.0442 18 C9 6.2605 4.3275 0.5596 C.2 1 noname 0.0588 19 C10 5.8473 3.8407 3.7015 C.2 1 noname 0.0155 20 C11 6.8047 5.7403 4.8686 C.2 1 noname 0.0526 21 C12 6.8784 5.4625 -2.1076 C.2 1 noname 0.0930 22 C13 8.1412 6.0340 -2.2122 C.2 1 noname -0.0128 23 C14 2.6261 4.3816 -5.6236 C.2 1 noname 0.0872 24 C15 7.6773 6.2721 5.9114 C.3 1 noname 0.0664 25 C16 2.0034 3.8869 -6.7636 C.2 1 noname -0.0033 26 C17 8.2720 7.3680 -2.5801 C.2 1 noname -0.0140 27 C18 9.2731 5.2714 -1.9490 C.2 1 noname -0.0140 28 C19 1.3997 4.7607 -7.6604 C.2 1 noname -0.0060 29 C20 1.9844 2.5185 -7.0068 C.2 1 noname -0.0060 30 C21 9.5347 7.9395 -2.6848 C.2 1 noname -0.0461 31 C22 10.5359 5.8429 -2.0536 C.2 1 noname -0.0461 32 C23 10.6667 7.1769 -2.4215 C.2 1 noname -0.0389 33 C24 0.7770 4.2660 -8.8004 C.2 1 noname -0.0428 34 C25 1.3616 2.0238 -8.1468 C.2 1 noname -0.0428 35 C26 0.7579 2.8975 -9.0436 C.2 1 noname -0.0356 36 H1 3.4012 4.8461 1.6181 H 1 noname 0.0491 37 H2 3.8334 3.1884 2.1013 H 1 noname 0.0491 38 H3 3.6236 2.1997 -2.4884 H 1 noname 0.0345 39 H4 5.1552 2.3377 -3.3849 H 1 noname 0.0345 40 H5 3.1209 4.5773 -2.9813 H 1 noname 0.0576 41 H6 4.6524 4.7153 -3.8778 H 1 noname 0.0576 42 H7 2.3874 4.0504 -0.7120 H 1 noname 0.0290 43 H8 2.7241 2.8546 0.5627 H 1 noname 0.0290 44 H9 2.7993 2.3750 -1.1497 H 1 noname 0.0290 45 H10 6.6798 4.6577 -0.3097 H 1 noname 0.1237 46 H11 5.7791 2.8278 3.6032 H 1 noname 0.0844 47 H12 4.8063 7.8609 2.5382 H 1 noname 0.1258 48 H13 3.6400 6.8030 2.3661 H 1 noname 0.1258 49 H14 7.0896 6.8730 6.6053 H 1 noname 0.0312 50 H15 8.1441 5.4475 6.4500 H 1 noname 0.0312 51 H16 8.4496 6.8929 5.4572 H 1 noname 0.0312 52 H17 7.4413 7.9276 -2.7733 H 1 noname 0.0630 53 H18 9.1771 4.2925 -1.6790 H 1 noname 0.0630 54 H19 1.4137 5.7648 -7.4819 H 1 noname 0.0631 55 H20 2.4273 1.8774 -6.3487 H 1 noname 0.0631 56 H21 9.6307 8.9184 -2.9547 H 1 noname 0.0622 57 H22 11.3665 5.2833 -1.8605 H 1 noname 0.0622 58 H23 11.5933 7.5963 -2.4983 H 1 noname 0.0622 59 H24 0.3340 4.9071 -9.4585 H 1 noname 0.0622 60 H25 1.3476 1.0196 -8.3252 H 1 noname 0.0622 61 H26 0.3010 2.5345 -9.8801 H 1 noname 0.0622 @BOND 1 1 12 1 2 1 21 1 3 2 15 1 4 2 23 1 5 3 18 2 6 4 21 2 7 5 23 2 8 6 10 1 9 6 11 1 10 6 18 1 11 7 17 2 12 7 20 1 13 8 19 1 14 8 20 2 15 9 17 1 16 9 47 1 17 9 48 1 18 10 12 2 19 10 16 1 20 11 14 1 21 11 36 1 22 11 37 1 23 12 13 1 24 13 15 1 25 13 38 1 26 13 39 1 27 14 17 1 28 14 19 2 29 15 40 1 30 15 41 1 31 16 42 1 32 16 43 1 33 16 44 1 34 18 45 1 35 19 46 1 36 20 24 1 37 21 22 1 38 22 26 2 39 22 27 1 40 23 25 1 41 24 49 1 42 24 50 1 43 24 51 1 44 25 28 2 45 25 29 1 46 26 30 1 47 26 52 1 48 27 31 2 49 27 53 1 50 28 33 1 51 28 54 1 52 29 34 2 53 29 55 1 54 30 32 2 55 30 56 1 56 31 32 1 57 31 57 1 58 32 58 1 59 33 35 2 60 33 59 1 61 34 35 1 62 34 60 1 63 35 61 1 @SUBSTRUCTURE 1 noname 1