@MOLECULE 111630 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6565 -0.1854 3.2222 O.3 1 noname -0.3893 2 C1 -4.6009 -0.1965 2.1618 C.3 1 noname 0.0713 3 C2 -5.3483 -1.5632 2.2971 C.3 1 noname -0.0105 4 C3 -3.7590 0.0532 0.8583 C.3 1 noname -0.0105 5 C4 -5.5908 0.9628 2.4722 C.3 1 noname 0.0229 6 C5 -4.6639 -2.7654 1.6156 C.3 1 noname 0.0073 7 C6 -3.6906 -1.1625 -0.1073 C.3 1 noname 0.0073 8 C7 -6.2245 1.0727 3.8203 C.2 1 noname -0.0557 9 N1 -3.6523 -2.3716 0.6757 N.3 1 noname -0.0898 10 C8 -7.2686 2.0532 3.9811 C.2 1 noname -0.0617 11 C9 -5.8591 0.2111 4.9121 C.2 1 noname -0.0617 12 C10 -2.5404 -3.1150 0.5941 C.2 1 noname 0.0563 13 C11 -8.0048 2.1359 5.2154 C.2 1 noname -0.0624 14 C12 -6.5853 0.2879 6.1513 C.2 1 noname -0.0624 15 N2 -1.4296 -2.6638 1.2651 N.2 1 noname -0.2405 16 C13 -2.5131 -4.2716 -0.2381 C.2 1 noname 0.0226 17 C14 -7.6546 1.2415 6.2878 C.2 1 noname -0.0668 18 C15 -0.2298 -3.2802 1.0931 C.2 1 noname 0.0409 19 C16 -3.5562 -4.7546 -0.8419 C.1 1 noname -0.0112 20 C17 -1.2530 -4.8729 -0.4069 C.2 1 noname 0.0318 21 N3 -0.1763 -4.3530 0.2501 N.2 1 noname -0.2612 22 C18 -4.5279 -5.1844 -1.3865 C.1 1 noname -0.0264 23 C19 -1.0992 -6.0379 -1.2734 C.3 1 noname 0.0469 24 C20 -5.5865 -5.6412 -1.9697 C.2 1 noname -0.0258 25 C21 -0.5696 -7.2165 -0.4541 C.3 1 noname -0.0597 26 C22 -6.7223 -4.8004 -2.1769 C.2 1 noname 0.0130 27 C23 -5.6351 -6.9992 -2.4161 C.2 1 noname -0.0243 28 N4 -7.8242 -5.3462 -2.8131 N.2 1 noname -0.2633 29 C24 -6.7820 -7.5482 -3.0721 C.2 1 noname -0.0315 30 C25 -7.8866 -6.6603 -3.2572 C.2 1 noname 0.0173 31 N5 -8.9956 -7.1013 -3.8665 N.3 1 noname -0.1209 32 H1 -3.4390 -1.0880 3.4664 H 1 noname 0.2108 33 H2 -5.3447 -1.7982 3.3614 H 1 noname 0.0309 34 H3 -6.2940 -1.4365 1.7701 H 1 noname 0.0309 35 H4 -4.2852 0.8328 0.3075 H 1 noname 0.0309 36 H5 -2.7343 0.2180 1.1914 H 1 noname 0.0309 37 H6 -4.9993 1.8749 2.3942 H 1 noname 0.0345 38 H7 -6.4381 0.8040 1.8052 H 1 noname 0.0345 39 H8 -4.1252 -3.3141 2.3882 H 1 noname 0.0436 40 H9 -5.4188 -3.2714 1.0137 H 1 noname 0.0436 41 H10 -4.6242 -1.2048 -0.6683 H 1 noname 0.0436 42 H11 -2.7382 -1.1242 -0.6361 H 1 noname 0.0436 43 H12 -7.5028 2.7361 3.1644 H 1 noname 0.0625 44 H13 -5.0369 -0.4958 4.8011 H 1 noname 0.0625 45 H14 -8.8103 2.8603 5.3354 H 1 noname 0.0622 46 H15 -6.3275 -0.3713 6.9802 H 1 noname 0.0622 47 H16 -8.2113 1.2875 7.2238 H 1 noname 0.0622 48 H17 0.6597 -2.9260 1.6139 H 1 noname 0.1062 49 H18 -2.1034 -6.2958 -1.6099 H 1 noname 0.0329 50 H19 -0.3323 -5.7714 -2.0006 H 1 noname 0.0329 51 H20 -0.6694 -6.9945 0.6084 H 1 noname 0.0234 52 H21 -1.1428 -8.1122 -0.6935 H 1 noname 0.0234 53 H22 0.4808 -7.3825 -0.6935 H 1 noname 0.0234 54 H23 -6.7476 -3.7594 -1.8548 H 1 noname 0.0853 55 H24 -4.7676 -7.6381 -2.2507 H 1 noname 0.0637 56 H25 -6.8124 -8.5836 -3.4114 H 1 noname 0.0656 57 H26 -9.7368 -6.4547 -4.0962 H 1 noname 0.1257 58 H27 -9.0904 -8.0802 -4.0962 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 13 17 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 2 22 18 21 2 23 19 22 3 24 20 23 1 25 20 21 1 26 22 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 1 32 1 36 3 33 1 37 3 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 10 43 1 47 11 44 1 48 13 45 1 49 14 46 1 50 17 47 1 51 18 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 29 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1