@MOLECULE DB02411 81 83 1 SMALL USER_CHARGES @ATOM 1 S1 1.2723 -3.5783 3.9544 S 1 noname -0.1148 2 O1 -0.1981 -3.6592 3.3140 O.2 1 noname -0.1974 3 O2 2.1214 -4.8597 3.5187 O.2 1 noname -0.1974 4 N1 2.0837 -2.1204 3.4075 N.3 1 noname 0.0097 5 C1 1.1419 -3.4989 5.7204 C.2 1 noname 0.0193 6 C2 2.8270 -2.3985 2.1717 C.3 1 noname 0.0441 7 C3 1.3584 -0.8259 3.5908 C.3 1 noname 0.0169 8 C4 0.8446 -2.2576 6.3861 C.2 1 noname 0.0121 9 C5 1.3478 -4.7337 6.4284 C.2 1 noname 0.0121 10 C6 3.6383 -1.2338 1.6528 C.3 1 noname 0.0842 11 C7 0.3338 -0.3279 2.5742 C.3 1 noname -0.0367 12 C8 0.7383 -2.2649 7.8197 C.2 1 noname -0.0363 13 C9 1.2342 -4.7193 7.8541 C.2 1 noname -0.0363 14 O3 4.6521 -0.9437 2.6138 O.3 1 noname -0.3900 15 C10 4.1033 -1.3812 0.1919 C.3 1 noname 0.0454 16 C11 -1.0554 -0.8268 2.9744 C.3 1 noname -0.0458 17 C12 0.9240 -3.4981 8.5237 C.2 1 noname -0.0305 18 N2 4.9733 -2.4919 -0.0871 N.3 1 noname -0.0702 19 C13 2.8562 -1.2825 -0.7409 C.3 1 noname -0.0094 20 C14 -2.0872 -0.3311 1.9593 C.3 1 noname -0.0627 21 C15 -1.4087 -0.2918 4.3635 C.3 1 noname -0.0627 22 C16 6.2099 -2.6870 0.4629 C.2 1 noname 0.0480 23 C17 3.1020 -1.4249 -2.1831 C.2 1 noname -0.0651 24 O4 6.6672 -1.8642 1.2920 O.2 1 noname -0.2902 25 C18 7.0759 -3.7686 -0.0281 C.3 1 noname 0.0959 26 C19 2.5073 -2.5552 -2.8310 C.2 1 noname -0.0470 27 C20 3.9759 -0.5013 -2.8426 C.2 1 noname -0.0470 28 N3 7.3527 -3.3213 -1.3500 N.3 1 noname -0.0717 29 C21 8.3185 -4.0197 0.8683 C.3 1 noname 0.0452 30 C22 2.9188 -2.8638 -4.1558 C.2 1 noname -0.0292 31 C23 4.3970 -0.8091 -4.1592 C.2 1 noname -0.0292 32 C24 7.2523 -4.1042 -2.4444 C.2 1 noname 0.0406 33 C25 9.2362 -5.0299 0.3602 C.2 1 noname 0.0335 34 C26 3.9228 -2.0232 -4.7535 C.2 1 noname -0.0001 35 O5 7.7132 -5.2655 -2.5060 O.2 1 noname -0.2961 36 C27 6.2805 -3.6701 -3.4484 C.3 1 noname 0.0234 37 O6 10.4169 -4.6776 0.1459 O.2 1 noname -0.2978 38 N4 8.8205 -6.2944 0.1457 N.3 1 noname -0.0903 39 O7 4.5682 -2.3722 -5.9134 O.3 1 noname -0.2751 40 C28 6.7397 -3.4197 -4.8955 C.3 1 noname -0.0208 41 C29 5.5045 -3.4894 -5.8332 C.3 1 noname 0.0538 42 H1 3.5442 -3.1744 2.4394 H 1 noname 0.0472 43 H2 2.0639 -2.5978 1.4193 H 1 noname 0.0472 44 H3 0.7849 -0.9808 4.5047 H 1 noname 0.0445 45 H4 2.1536 -0.0809 3.5661 H 1 noname 0.0445 46 H5 0.7038 -1.3370 5.8198 H 1 noname 0.0639 47 H6 1.5839 -5.6564 5.8983 H 1 noname 0.0639 48 H7 3.0421 -0.3215 1.6359 H 1 noname 0.0630 49 H8 0.3142 0.7590 2.6529 H 1 noname 0.0283 50 H9 0.5778 -0.8012 1.6231 H 1 noname 0.0283 51 H10 0.5198 -1.3472 8.3659 H 1 noname 0.0623 52 H11 1.3832 -5.6342 8.4274 H 1 noname 0.0623 53 H12 4.2934 -1.0463 3.4984 H 1 noname 0.2105 54 H13 4.8481 -0.6164 -0.0286 H 1 noname 0.0500 55 H14 -1.0581 -1.9166 2.9929 H 1 noname 0.0297 56 H15 0.8255 -3.5077 9.6092 H 1 noname 0.0622 57 H16 4.6859 -3.2097 -0.7369 H 1 noname 0.1314 58 H17 2.2198 -2.1330 -0.4964 H 1 noname 0.0333 59 H18 2.4728 -0.2674 -0.6374 H 1 noname 0.0333 60 H19 -2.9469 0.0819 2.4872 H 1 noname 0.0233 61 H20 -1.6396 0.4413 1.3338 H 1 noname 0.0233 62 H21 -2.4104 -1.1632 1.3338 H 1 noname 0.0233 63 H22 -1.5812 -1.1275 5.0417 H 1 noname 0.0233 64 H23 -0.5858 0.3167 4.7387 H 1 noname 0.0233 65 H24 -2.3109 0.3167 4.2999 H 1 noname 0.0233 66 H25 6.5801 -4.7380 -0.0777 H 1 noname 0.0571 67 H26 1.7587 -3.1668 -2.3274 H 1 noname 0.0626 68 H27 4.3123 0.4134 -2.3544 H 1 noname 0.0626 69 H28 7.6443 -2.3704 -1.5257 H 1 noname 0.1318 70 H29 8.9013 -3.0986 0.8678 H 1 noname 0.0382 71 H30 7.9532 -4.4330 1.8084 H 1 noname 0.0382 72 H31 2.4833 -3.7082 -4.6900 H 1 noname 0.0650 73 H32 5.0634 -0.1346 -4.6969 H 1 noname 0.0650 74 H33 5.5819 -4.5050 -3.5021 H 1 noname 0.0361 75 H34 5.9457 -2.7024 -3.0748 H 1 noname 0.0361 76 H35 7.8338 -6.4948 0.0654 H 1 noname 0.1271 77 H36 9.4957 -7.0412 0.0654 H 1 noname 0.1271 78 H37 7.1131 -2.3965 -4.9341 H 1 noname 0.0295 79 H38 7.3934 -4.2491 -5.1657 H 1 noname 0.0295 80 H39 4.8857 -4.2991 -5.4464 H 1 noname 0.0572 81 H40 5.9052 -3.5453 -6.8453 H 1 noname 0.0572 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 1 15 11 16 1 16 12 17 2 17 13 17 1 18 15 18 1 19 15 19 1 20 16 20 1 21 16 21 1 22 18 22 1 23 19 23 1 24 22 24 2 25 22 25 1 26 23 26 2 27 23 27 1 28 25 28 1 29 25 29 1 30 26 30 1 31 27 31 2 32 28 32 1 33 29 33 1 34 30 34 2 35 31 34 1 36 32 35 2 37 32 36 1 38 33 37 2 39 33 38 1 40 34 39 1 41 36 40 1 42 39 41 1 43 40 41 1 44 6 42 1 45 6 43 1 46 7 44 1 47 7 45 1 48 8 46 1 49 9 47 1 50 10 48 1 51 11 49 1 52 11 50 1 53 12 51 1 54 13 52 1 55 14 53 1 56 15 54 1 57 16 55 1 58 17 56 1 59 18 57 1 60 19 58 1 61 19 59 1 62 20 60 1 63 20 61 1 64 20 62 1 65 21 63 1 66 21 64 1 67 21 65 1 68 25 66 1 69 26 67 1 70 27 68 1 71 28 69 1 72 29 70 1 73 29 71 1 74 30 72 1 75 31 73 1 76 36 74 1 77 36 75 1 78 38 76 1 79 38 77 1 80 40 78 1 81 40 79 1 82 41 80 1 83 41 81 1 @SUBSTRUCTURE 1 noname 1