@MOLECULE 102557 71 75 1 SMALL USER_CHARGES @ATOM 1 S1 10.3968 -3.8730 10.8259 S 1 noname -0.0654 2 O1 10.0485 -4.8821 12.0042 O.2 1 noname -0.1944 3 O2 11.9157 -3.4192 10.9483 O.2 1 noname -0.1944 4 N1 10.1497 -4.6578 9.3018 N.3 1 noname 0.0020 5 C1 9.3282 -2.4288 10.9373 C.3 1 noname 0.0602 6 C2 8.7379 -5.0092 9.1578 C.3 1 noname 0.0245 7 C3 7.8679 -3.7104 9.2227 C.3 1 noname -0.0349 8 C4 8.5628 -5.9684 7.9431 C.3 1 noname -0.0349 9 C5 6.6152 -3.6903 8.2852 C.3 1 noname -0.0358 10 C6 8.1306 -5.2163 6.6607 C.3 1 noname -0.0358 11 C7 6.8145 -4.3443 6.8704 C.3 1 noname 0.0143 12 N2 5.6634 -5.0942 6.4273 N.3 1 noname -0.0674 13 C8 5.6547 -5.4456 5.1229 C.2 1 noname 0.0819 14 N3 5.7689 -4.5048 4.1481 N.2 1 noname -0.2407 15 N4 5.7803 -6.7624 4.7625 N.2 1 noname -0.2705 16 C9 6.0475 -4.7927 2.8382 C.2 1 noname 0.0455 17 C10 6.0641 -7.1628 3.4974 C.2 1 noname 0.0076 18 N5 6.1715 -3.7429 1.9115 N.3 1 noname -0.0599 19 C11 6.2178 -6.1748 2.4985 C.2 1 noname -0.0304 20 C12 6.3540 -3.7976 0.5665 C.2 1 noname -0.0785 21 C13 6.1217 -2.4112 2.2132 C.2 1 noname -0.1172 22 C14 6.4466 -2.5008 0.0115 C.2 1 noname -0.0315 23 C15 6.4508 -4.9297 -0.2968 C.2 1 noname -0.0600 24 C16 6.2781 -1.6127 1.0781 C.2 1 noname -0.0340 25 C17 6.6634 -2.2831 -1.3917 C.2 1 noname -0.0103 26 C18 6.6682 -4.7738 -1.6787 C.2 1 noname -0.0494 27 N6 6.7751 -1.0486 -2.0170 N.3 1 noname -0.1299 28 C19 6.7821 -3.4718 -2.2016 C.2 1 noname -0.0489 29 C20 7.7119 -0.0464 -1.5369 C.3 1 noname 0.0046 30 C21 6.0199 -0.7193 -3.2194 C.3 1 noname 0.0046 31 C22 8.6251 0.5990 -2.6295 C.3 1 noname -0.0207 32 C23 6.9829 -0.5610 -4.4332 C.3 1 noname -0.0207 33 C24 8.2974 0.2189 -4.1122 C.3 1 noname 0.0704 34 S2 9.7005 -0.6475 -4.8336 S 1 noname 0.0445 35 O3 10.0198 -1.9469 -3.9747 O.2 1 noname -0.1921 36 O4 10.9697 0.3103 -4.8377 O.2 1 noname -0.1921 37 C25 9.3054 -1.1271 -6.5230 C.3 1 noname 0.0462 38 H1 10.7831 -4.8935 8.5512 H 1 noname 0.1442 39 H2 9.1504 -2.1884 11.9855 H 1 noname 0.0440 40 H3 9.8091 -1.5823 10.4469 H 1 noname 0.0440 41 H4 8.3782 -2.6410 10.4469 H 1 noname 0.0440 42 H5 8.4240 -5.6002 10.0182 H 1 noname 0.0478 43 H6 7.4721 -3.6761 10.2377 H 1 noname 0.0283 44 H7 8.5137 -2.9097 8.8622 H 1 noname 0.0283 45 H8 9.5501 -6.3799 7.7334 H 1 noname 0.0283 46 H9 7.7373 -6.6340 8.1954 H 1 noname 0.0283 47 H10 5.8684 -4.3047 8.7881 H 1 noname 0.0283 48 H11 6.4146 -2.6362 8.0938 H 1 noname 0.0283 49 H12 8.9377 -4.5153 6.4476 H 1 noname 0.0283 50 H13 7.8779 -5.9925 5.9384 H 1 noname 0.0283 51 H14 6.8446 -3.4882 6.1964 H 1 noname 0.0469 52 H15 4.8866 -5.3653 7.0131 H 1 noname 0.1315 53 H16 6.1639 -8.2288 3.2931 H 1 noname 0.0841 54 H17 6.4644 -6.4746 1.4800 H 1 noname 0.0675 55 H18 5.9765 -2.0353 3.2260 H 1 noname 0.0796 56 H19 6.3565 -5.9371 0.1087 H 1 noname 0.0642 57 H20 6.2702 -0.5236 1.0339 H 1 noname 0.0643 58 H21 6.7467 -5.6437 -2.3307 H 1 noname 0.0623 59 H22 6.9687 -3.3809 -3.2716 H 1 noname 0.0639 60 H23 7.0734 0.7470 -1.1484 H 1 noname 0.0435 61 H24 8.3664 -0.5986 -0.8625 H 1 noname 0.0435 62 H25 5.3848 -1.5845 -3.4092 H 1 noname 0.0435 63 H26 5.5704 0.2540 -3.0223 H 1 noname 0.0435 64 H27 8.4441 1.6715 -2.5594 H 1 noname 0.0295 65 H28 9.6226 0.2012 -2.4429 H 1 noname 0.0295 66 H29 7.2943 -1.5719 -4.6962 H 1 noname 0.0295 67 H30 6.4451 0.0496 -5.1585 H 1 noname 0.0295 68 H31 7.9740 1.2021 -4.4539 H 1 noname 0.0500 69 H32 9.2880 -2.2144 -6.5974 H 1 noname 0.0426 70 H33 8.3279 -0.7287 -6.7946 H 1 noname 0.0426 71 H34 10.0611 -0.7287 -7.2000 H 1 noname 0.0426 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 11 9 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 18 21 1 23 20 22 2 24 20 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 2 29 25 27 1 30 25 28 2 31 26 28 1 32 27 29 1 33 27 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 2 41 34 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 9 48 1 53 10 49 1 54 10 50 1 55 11 51 1 56 12 52 1 57 17 53 1 58 19 54 1 59 21 55 1 60 23 56 1 61 24 57 1 62 26 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 30 63 1 68 31 64 1 69 31 65 1 70 32 66 1 71 32 67 1 72 33 68 1 73 37 69 1 74 37 70 1 75 37 71 1 @SUBSTRUCTURE 1 noname 1