@MOLECULE DB04348 80 83 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3967 6.4895 9.3797 S 1 noname 0.0270 2 O1 -1.2384 6.6078 10.9573 O.2 1 noname -0.1606 3 O2 -1.2679 4.9649 8.9469 O.2 1 noname -0.1606 4 O3 -2.9121 7.0795 8.9197 O.3 1 noname -0.1454 5 C1 -0.1077 7.4530 8.5734 C.3 1 noname 0.0951 6 C2 -0.3142 7.4139 7.0579 C.3 1 noname 0.0213 7 N1 0.6955 8.1686 6.4263 N.3 1 noname -0.0795 8 C3 0.7153 8.2762 5.0908 C.2 1 noname 0.0376 9 O4 0.2684 7.3484 4.3823 O.2 1 noname -0.2968 10 C4 1.2590 9.4770 4.4631 C.3 1 noname 0.0214 11 C5 0.5477 9.7229 3.1310 C.3 1 noname -0.0421 12 C6 1.1175 10.9813 2.4732 C.3 1 noname -0.0403 13 C7 0.3996 11.2294 1.1288 C.3 1 noname -0.0306 14 C8 2.6153 10.7932 2.2245 C.3 1 noname -0.0622 15 C9 0.7970 12.4580 0.2541 C.3 1 noname -0.0002 16 C10 -1.1401 11.2202 1.2520 C.3 1 noname -0.0492 17 C11 2.1499 12.2670 -0.5305 C.3 1 noname 0.0603 18 C12 -0.3684 12.2778 -0.7737 C.3 1 noname -0.0277 19 C13 0.8152 13.8379 1.0398 C.3 1 noname -0.0566 20 C14 -1.6554 12.0067 0.0316 C.3 1 noname -0.0491 21 O5 2.2986 10.9691 -1.1310 O.3 1 noname -0.3924 22 C15 2.3253 13.3031 -1.6655 C.3 1 noname -0.0227 23 C16 -0.3684 13.3585 -1.8823 C.3 1 noname -0.0083 24 C17 1.0511 13.5738 -2.5624 C.3 1 noname -0.0277 25 C18 -1.4790 13.2358 -2.9556 C.3 1 noname 0.0578 26 C19 1.0628 14.9572 -3.3711 C.3 1 noname -0.0261 27 O6 -1.3475 12.1160 -3.8183 O.3 1 noname -0.3927 28 C20 -1.5487 14.5082 -3.8325 C.3 1 noname -0.0232 29 C21 -0.1846 15.0833 -4.3735 C.3 1 noname -0.0308 30 C22 2.4472 15.2185 -4.0800 C.3 1 noname -0.0448 31 C23 0.9710 16.1710 -2.3972 C.3 1 noname -0.0591 32 C24 0.1429 14.5131 -5.7813 C.3 1 noname -0.0235 33 C25 2.4232 15.9095 -5.4703 C.3 1 noname -0.0264 34 C26 1.3366 15.3151 -6.4134 C.3 1 noname 0.0544 35 O7 1.9601 14.5249 -7.4150 O.3 1 noname -0.3930 36 H1 -3.4286 7.2806 9.7036 H 1 noname 0.2384 37 H2 -0.2288 8.5061 8.8271 H 1 noname 0.0501 38 H3 0.8558 6.9647 8.7191 H 1 noname 0.0501 39 H4 -0.1617 6.3887 6.7206 H 1 noname 0.0446 40 H5 -1.2464 7.9301 6.8286 H 1 noname 0.0446 41 H6 1.4219 8.6436 6.9429 H 1 noname 0.1310 42 H7 1.0072 10.3031 5.1281 H 1 noname 0.0361 43 H8 2.3028 9.2537 4.2426 H 1 noname 0.0361 44 H9 0.8004 8.8857 2.4802 H 1 noname 0.0274 45 H10 -0.4953 9.9352 3.3657 H 1 noname 0.0274 46 H11 0.9681 11.8324 3.1375 H 1 noname 0.0303 47 H12 0.7806 10.3576 0.5968 H 1 noname 0.0312 48 H13 3.1368 10.7277 3.1794 H 1 noname 0.0233 49 H14 2.7773 9.8759 1.6584 H 1 noname 0.0233 50 H15 2.9990 11.6420 1.6584 H 1 noname 0.0233 51 H16 -1.4744 10.1884 1.1437 H 1 noname 0.0270 52 H17 -1.4038 11.7877 2.1446 H 1 noname 0.0270 53 H18 2.9493 12.3221 0.2084 H 1 noname 0.0606 54 H19 -0.2608 11.4025 -1.4143 H 1 noname 0.0313 55 H20 0.8126 13.6452 2.1127 H 1 noname 0.0237 56 H21 1.7126 14.3961 0.7731 H 1 noname 0.0237 57 H22 -0.0672 14.4195 0.7731 H 1 noname 0.0237 58 H23 -2.2903 11.3436 -0.5559 H 1 noname 0.0270 59 H24 -2.0437 12.9626 0.3833 H 1 noname 0.0270 60 H25 2.3747 10.3047 -0.4422 H 1 noname 0.2104 61 H26 2.5350 14.2438 -1.1563 H 1 noname 0.0296 62 H27 3.0695 12.8661 -2.3313 H 1 noname 0.0296 63 H28 -0.6445 14.2416 -1.3060 H 1 noname 0.0335 64 H29 1.1736 12.7511 -3.2669 H 1 noname 0.0313 65 H30 -2.4075 13.0177 -2.4279 H 1 noname 0.0603 66 H31 -1.2537 11.3173 -3.2939 H 1 noname 0.2104 67 H32 -2.1083 14.2047 -4.7173 H 1 noname 0.0296 68 H33 -1.9482 15.2781 -3.1724 H 1 noname 0.0296 69 H34 -0.3620 16.1527 -4.4874 H 1 noname 0.0310 70 H35 2.9753 15.9184 -3.4324 H 1 noname 0.0273 71 H36 2.8653 14.2299 -4.2697 H 1 noname 0.0273 72 H37 0.9980 15.8138 -1.3677 H 1 noname 0.0236 73 H38 1.8129 16.8411 -2.5714 H 1 noname 0.0236 74 H39 0.0380 16.7069 -2.5714 H 1 noname 0.0236 75 H40 0.4923 13.4919 -5.6288 H 1 noname 0.0296 76 H41 -0.7315 14.7027 -6.4039 H 1 noname 0.0296 77 H42 2.1337 16.9444 -5.2880 H 1 noname 0.0293 78 H43 3.3836 15.6860 -5.9350 H 1 noname 0.0293 79 H44 0.8905 16.1773 -6.9090 H 1 noname 0.0600 80 H45 2.4960 13.8456 -6.9991 H 1 noname 0.2104 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 13 15 1 15 13 16 1 16 15 17 1 17 15 18 1 18 15 19 1 19 16 20 1 20 17 21 1 21 17 22 1 22 23 18 1 23 18 20 1 24 24 22 1 25 23 25 1 26 23 24 1 27 24 26 1 28 25 27 1 29 25 28 1 30 26 29 1 31 26 30 1 32 26 31 1 33 28 29 1 34 29 32 1 35 30 33 1 36 32 34 1 37 33 34 1 38 34 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 10 42 1 46 10 43 1 47 11 44 1 48 11 45 1 49 12 46 1 50 13 47 1 51 14 48 1 52 14 49 1 53 14 50 1 54 16 51 1 55 16 52 1 56 17 53 1 57 18 54 1 58 19 55 1 59 19 56 1 60 19 57 1 61 20 58 1 62 20 59 1 63 21 60 1 64 22 61 1 65 22 62 1 66 23 63 1 67 24 64 1 68 25 65 1 69 27 66 1 70 28 67 1 71 28 68 1 72 29 69 1 73 30 70 1 74 30 71 1 75 31 72 1 76 31 73 1 77 31 74 1 78 32 75 1 79 32 76 1 80 33 77 1 81 33 78 1 82 34 79 1 83 35 80 1 @SUBSTRUCTURE 1 noname 1