@MOLECULE 109374136 58 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.6475 -0.1117 0.0362 O.2 1 noname -0.2882 2 O2 4.4825 4.9059 -0.2021 O.2 1 noname -0.2885 3 O3 1.8696 4.7358 3.7511 O.3 1 noname -0.2449 4 O4 -0.1323 3.5202 4.1208 O.3 1 noname -0.2453 5 N1 6.6866 2.2395 0.6783 N.3 1 noname -0.0558 6 N2 4.1662 2.5183 -0.5634 N.3 1 noname -0.0476 7 N3 1.2336 1.7015 -2.4855 N.3 1 noname -0.0662 8 C1 7.2337 2.2976 2.0564 C.3 1 noname 0.0177 9 C2 4.5287 1.2072 0.1245 C.3 1 noname 0.0960 10 C3 2.6808 2.7443 -0.6983 C.3 1 noname 0.0816 11 C4 6.2221 2.6039 3.1384 C.3 1 noname -0.0370 12 C5 8.3634 3.3013 2.3225 C.3 1 noname -0.0370 13 C6 3.9402 -0.0014 -0.6443 C.3 1 noname -0.0009 14 C7 6.0537 0.9667 0.2530 C.2 1 noname 0.0544 15 C8 7.1031 2.7810 4.3627 C.3 1 noname -0.0517 16 C9 8.4029 3.4176 3.8500 C.3 1 noname -0.0517 17 C10 6.4753 3.4514 -0.1923 C.3 1 noname 0.0803 18 C11 2.2408 1.6528 -1.5908 C.2 1 noname -0.0870 19 C12 2.7764 0.3585 -1.4940 C.2 1 noname -0.0198 20 C13 4.9728 3.7610 -0.3078 C.2 1 noname 0.0565 21 C14 2.0042 -0.4170 -2.3332 C.2 1 noname -0.0289 22 C15 1.9176 2.7954 0.6019 C.2 1 noname -0.0442 23 C16 1.0657 0.4523 -2.9462 C.2 1 noname -0.0860 24 C17 2.3712 3.7369 1.5702 C.2 1 noname -0.0077 25 C18 2.0286 -1.8195 -2.6130 C.2 1 noname -0.0394 26 C19 0.7355 1.9986 0.8787 C.2 1 noname -0.0497 27 C20 0.1029 -0.0155 -3.8847 C.2 1 noname -0.0437 28 C21 1.6189 3.8822 2.7553 C.2 1 noname 0.0333 29 C22 1.0596 -2.2968 -3.5448 C.2 1 noname -0.0540 30 C23 -0.0248 2.1550 2.0600 C.2 1 noname -0.0154 31 C24 0.1206 -1.4155 -4.1691 C.2 1 noname -0.0511 32 C25 0.4552 3.1351 2.9684 C.2 1 noname 0.0309 33 C26 0.5710 4.7520 4.3692 C.3 1 noname 0.1587 34 H1 7.5698 1.3047 2.3556 H 1 noname 0.0472 35 H2 4.1389 1.1968 1.1419 H 1 noname 0.0572 36 H3 2.4813 3.6810 -1.2427 H 1 noname 0.0588 37 H4 5.5705 1.7418 3.2812 H 1 noname 0.0282 38 H5 8.1003 4.2671 1.8912 H 1 noname 0.0282 39 H6 9.3170 2.9932 1.8938 H 1 noname 0.0282 40 H7 5.7079 3.5381 2.9125 H 1 noname 0.0282 41 H8 3.6466 -0.7752 0.0650 H 1 noname 0.0338 42 H9 4.6813 -0.4521 -1.3044 H 1 noname 0.0338 43 H10 8.4287 4.4697 4.1337 H 1 noname 0.0267 44 H11 9.2471 2.8825 4.2849 H 1 noname 0.0267 45 H12 6.6181 3.4599 5.0642 H 1 noname 0.0267 46 H13 7.3302 1.8000 4.7801 H 1 noname 0.0267 47 H14 6.8845 3.2618 -1.1846 H 1 noname 0.0532 48 H15 6.9699 4.3405 0.1987 H 1 noname 0.0532 49 H16 0.7281 2.4874 -2.7458 H 1 noname 0.1525 50 H17 3.2140 4.2891 1.4118 H 1 noname 0.0654 51 H18 2.7023 -2.4444 -2.1702 H 1 noname 0.0629 52 H19 0.4431 1.3001 0.1954 H 1 noname 0.0627 53 H20 -0.5639 0.6150 -4.3302 H 1 noname 0.0642 54 H21 1.0354 -3.2909 -3.7719 H 1 noname 0.0622 55 H22 -0.8611 1.6017 2.2471 H 1 noname 0.0651 56 H23 -0.5528 -1.7964 -4.8337 H 1 noname 0.0623 57 H24 -0.0084 5.5871 3.9754 H 1 noname 0.0892 58 H25 0.6550 4.9399 5.4396 H 1 noname 0.0892 @BOND 1 1 14 2 2 2 20 2 3 3 28 1 4 3 33 1 5 4 32 1 6 4 33 1 7 5 8 1 8 5 14 1 9 5 17 1 10 6 9 1 11 6 10 1 12 6 20 1 13 7 18 1 14 7 23 1 15 7 49 1 16 8 11 1 17 8 12 1 18 8 34 1 19 9 13 1 20 9 14 1 21 9 35 1 22 10 18 1 23 10 22 1 24 10 36 1 25 11 15 1 26 11 37 1 27 11 40 1 28 12 16 1 29 12 38 1 30 12 39 1 31 13 19 1 32 13 41 1 33 13 42 1 34 15 16 1 35 15 45 1 36 15 46 1 37 16 43 1 38 16 44 1 39 17 20 1 40 17 47 1 41 17 48 1 42 18 19 2 43 19 21 1 44 21 23 1 45 21 25 2 46 22 24 2 47 22 26 1 48 23 27 2 49 24 28 1 50 24 50 1 51 25 29 1 52 25 51 1 53 26 30 2 54 26 52 1 55 27 31 1 56 27 53 1 57 28 32 2 58 29 31 2 59 29 54 1 60 30 32 1 61 30 55 1 62 31 56 1 63 33 57 1 64 33 58 1 @SUBSTRUCTURE 1 noname 1