@MOLECULE DB03157 78 82 1 SMALL USER_CHARGES @ATOM 1 S1 7.7605 -5.3317 7.9643 S 1 noname -0.0269 2 O1 6.4957 -4.3683 7.9763 O.2 1 noname -0.1639 3 O2 7.3453 -6.7586 8.5297 O.2 1 noname -0.1639 4 O3 8.3280 -5.4965 6.3810 O.3 1 noname -0.1059 5 C1 9.0075 -4.6587 8.9568 C.2 1 noname 0.0386 6 C2 7.2803 -5.5840 5.5342 C.2 1 noname 0.0147 7 C3 9.9485 -3.7987 8.4027 C.2 1 noname 0.0209 8 C4 9.0684 -4.9780 10.3082 C.2 1 noname 0.0281 9 C5 7.5000 -5.7260 4.1690 C.2 1 noname -0.0058 10 C6 5.9818 -5.5321 6.0275 C.2 1 noname -0.0058 11 C7 10.9504 -3.2580 9.2001 C.2 1 noname -0.0264 12 C8 9.8876 -3.4794 7.0513 C.2 1 noname -0.0590 13 C9 10.0703 -4.4373 11.1056 C.2 1 noname -0.0266 14 C10 6.4212 -5.8160 3.2972 C.2 1 noname -0.0406 15 C11 4.9030 -5.6222 5.1556 C.2 1 noname -0.0406 16 C12 11.8914 -2.3980 8.6461 C.2 1 noname -0.0183 17 C13 11.0113 -3.5773 10.5516 C.2 1 noname -0.0073 18 C14 10.8286 -2.6194 6.4972 C.2 1 noname -0.0572 19 C15 5.1227 -5.7641 3.7904 C.2 1 noname -0.0483 20 N1 12.8573 -1.8767 9.4148 N.3 1 noname -0.1356 21 C16 11.8305 -2.0787 7.2946 C.2 1 noname -0.0631 22 C17 3.9895 -5.8587 2.8746 C.3 1 noname -0.0015 23 C18 12.4132 -0.6567 9.9648 C.3 1 noname -0.0087 24 C19 14.0084 -1.6486 8.6331 C.3 1 noname -0.0087 25 C20 3.5944 -4.4570 2.4056 C.3 1 noname 0.1143 26 N2 2.4598 -4.5517 1.4886 N.3 1 noname 0.0082 27 C21 4.7242 -3.8369 1.7196 C.2 1 noname 0.1446 28 S2 1.1195 -5.2874 2.3025 S 1 noname -0.1119 29 O4 5.2101 -2.7702 2.1538 O.2 1 noname -0.2490 30 O5 5.2441 -4.4155 0.6162 O.3 1 noname -0.2135 31 O6 0.2362 -4.1606 2.9941 O.2 1 noname -0.1973 32 O7 1.6589 -6.2924 3.4102 O.2 1 noname -0.1973 33 C22 0.1550 -6.1546 1.1576 C.2 1 noname 0.0314 34 C23 0.7320 -7.1456 0.3721 C.2 1 noname 0.0116 35 C24 -1.1968 -5.8603 1.0233 C.2 1 noname 0.0168 36 C25 -0.0430 -7.8424 -0.5477 C.2 1 noname -0.0293 37 C26 2.0838 -7.4399 0.5064 C.2 1 noname -0.0610 38 C27 -1.9717 -6.5570 0.1035 C.2 1 noname -0.0300 39 C28 0.5340 -8.8335 -1.3333 C.2 1 noname -0.0186 40 C29 -1.3948 -7.5481 -0.6820 C.2 1 noname -0.0158 41 C30 2.6607 -8.4310 -0.2791 C.2 1 noname -0.0574 42 N3 -0.2131 -9.5052 -2.2200 N.3 1 noname -0.1356 43 C31 1.8858 -9.1278 -1.1989 C.2 1 noname -0.0631 44 C32 -0.7645 -10.6460 -1.6015 C.3 1 noname -0.0087 45 C33 0.5919 -9.9028 -3.3072 C.3 1 noname -0.0087 46 H1 8.3304 -5.6524 10.7427 H 1 noname 0.0640 47 H2 8.5182 -5.7667 3.7822 H 1 noname 0.0650 48 H3 5.8095 -5.4208 7.0980 H 1 noname 0.0650 49 H4 9.1019 -3.9035 6.4259 H 1 noname 0.0629 50 H5 10.1180 -4.6877 12.1654 H 1 noname 0.0623 51 H6 6.5934 -5.9274 2.2266 H 1 noname 0.0626 52 H7 3.8847 -5.5815 5.5424 H 1 noname 0.0626 53 H8 11.7970 -3.1533 11.1769 H 1 noname 0.0629 54 H9 10.7809 -2.3691 5.4374 H 1 noname 0.0623 55 H10 12.5684 -1.4043 6.8602 H 1 noname 0.0639 56 H11 4.3519 -6.4069 2.0050 H 1 noname 0.0338 57 H12 3.1614 -6.2549 3.4623 H 1 noname 0.0338 58 H13 12.4359 -0.7190 11.0527 H 1 noname 0.0398 59 H14 13.0666 0.1504 9.6333 H 1 noname 0.0398 60 H15 11.3939 -0.4584 9.6333 H 1 noname 0.0398 61 H16 14.8639 -1.4790 9.2869 H 1 noname 0.0398 62 H17 14.1986 -2.5181 8.0040 H 1 noname 0.0398 63 H18 13.8525 -0.7722 8.0040 H 1 noname 0.0398 64 H19 3.3081 -3.8139 3.2379 H 1 noname 0.0591 65 H20 2.5716 -4.2032 0.5473 H 1 noname 0.1452 66 H21 5.2019 -5.3704 0.7056 H 1 noname 0.2213 67 H22 -1.6492 -5.0831 1.6393 H 1 noname 0.0639 68 H23 2.6915 -6.8935 1.2277 H 1 noname 0.0629 69 H24 -3.0318 -6.3263 -0.0018 H 1 noname 0.0623 70 H25 -2.0025 -8.0945 -1.4034 H 1 noname 0.0629 71 H26 3.7208 -8.6618 -0.1738 H 1 noname 0.0623 72 H27 2.3382 -9.9049 -1.8149 H 1 noname 0.0639 73 H28 -0.7104 -10.5341 -0.5186 H 1 noname 0.0398 74 H29 -1.8060 -10.7556 -1.9039 H 1 noname 0.0398 75 H30 -0.2034 -11.5302 -1.9039 H 1 noname 0.0398 76 H31 0.6269 -10.9912 -3.3544 H 1 noname 0.0398 77 H32 0.1703 -9.5123 -4.2334 H 1 noname 0.0398 78 H33 1.6008 -9.5123 -3.1742 H 1 noname 0.0398 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 11 17 1 17 12 18 1 18 13 17 2 19 14 19 2 20 15 19 1 21 16 20 1 22 16 21 1 23 18 21 2 24 19 22 1 25 20 23 1 26 20 24 1 27 22 25 1 28 25 26 1 29 25 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 28 31 2 34 28 32 2 35 28 33 1 36 33 34 1 37 33 35 2 38 34 36 1 39 34 37 2 40 35 38 1 41 36 39 2 42 36 40 1 43 37 41 1 44 38 40 2 45 39 42 1 46 39 43 1 47 41 43 2 48 42 44 1 49 42 45 1 50 8 46 1 51 9 47 1 52 10 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 15 52 1 57 17 53 1 58 18 54 1 59 21 55 1 60 22 56 1 61 22 57 1 62 23 58 1 63 23 59 1 64 23 60 1 65 24 61 1 66 24 62 1 67 24 63 1 68 25 64 1 69 26 65 1 70 30 66 1 71 35 67 1 72 37 68 1 73 38 69 1 74 40 70 1 75 41 71 1 76 43 72 1 77 44 73 1 78 44 74 1 79 44 75 1 80 45 76 1 81 45 77 1 82 45 78 1 @SUBSTRUCTURE 1 noname 1