@MOLECULE 57524405 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 5.5666 -2.2720 -1.5919 S 1 noname 0.0438 2 O1 7.5706 0.3428 -9.5431 O.3 1 noname -0.3328 3 O2 7.1952 -0.5116 -7.4542 O.3 1 noname -0.2420 4 O3 9.0433 3.9756 -8.0499 O.3 1 noname -0.3873 5 O4 6.4914 2.8305 -7.1268 O.3 1 noname -0.3849 6 O5 9.6377 2.7159 -10.7582 O.3 1 noname -0.3869 7 O6 4.4168 -0.9900 -6.9335 O.3 1 noname -0.2644 8 O7 9.6583 -1.6276 -9.0455 O.3 1 noname -0.2098 9 O8 6.6255 -3.1708 -0.8178 O.2 1 noname -0.1925 10 O9 4.0956 -2.7477 -1.2206 O.2 1 noname -0.1925 11 O10 10.5897 0.2107 -8.1367 O.2 1 noname -0.2442 12 O11 7.4701 2.3510 -3.1229 O.2 1 noname -0.2847 13 O12 3.4483 2.2093 -0.4294 O.2 1 noname -0.2856 14 N1 5.3519 1.8649 -1.9659 N.3 1 noname 0.0873 15 N2 8.5954 4.8011 -2.0410 N.3 1 noname -0.1441 16 C1 8.3421 2.9310 -8.7084 C.3 1 noname 0.1139 17 C2 7.5721 2.0743 -7.6527 C.3 1 noname 0.1338 18 C3 9.3481 2.0663 -9.5291 C.3 1 noname 0.1186 19 C4 7.0243 0.7022 -8.2350 C.3 1 noname 0.1929 20 C5 8.9755 0.5827 -9.8027 C.3 1 noname 0.1743 21 C6 5.2315 0.3757 -2.2468 C.3 1 noname 0.0668 22 C7 5.7786 -0.5495 -1.1143 C.3 1 noname 0.0776 23 C8 5.7480 -0.0058 -3.6058 C.2 1 noname -0.0462 24 C9 6.6699 -0.4768 -6.1904 C.2 1 noname 0.0281 25 C10 9.7830 -0.2866 -8.9518 C.2 1 noname 0.1515 26 C11 6.5811 2.6304 -2.2898 C.2 1 noname 0.0650 27 C12 4.5393 2.5611 -0.9279 C.2 1 noname 0.0651 28 C13 4.8010 -0.3563 -4.6333 C.2 1 noname -0.0114 29 C14 7.1721 0.0093 -3.8752 C.2 1 noname -0.0526 30 C15 6.5053 3.7757 -1.4126 C.2 1 noname 0.0138 31 C16 5.2646 -0.6201 -5.9501 C.2 1 noname 0.0318 32 C17 5.3298 3.7561 -0.6352 C.2 1 noname 0.0252 33 C18 7.6445 -0.2277 -5.1794 C.2 1 noname -0.0161 34 C19 5.8213 -2.4385 -3.3660 C.3 1 noname 0.0460 35 C20 7.4811 4.8014 -1.2967 C.2 1 noname 0.0193 36 C21 5.0449 4.7901 0.3024 C.2 1 noname -0.0363 37 C22 7.2135 5.8327 -0.3464 C.2 1 noname -0.0401 38 C23 6.0133 5.8316 0.4361 C.2 1 noname -0.0327 39 C24 4.3059 -2.4055 -6.9552 C.3 1 noname 0.0507 40 C25 3.3452 -2.8248 -8.0696 C.3 1 noname -0.0410 41 H1 7.6196 3.3726 -9.3946 H 1 noname 0.0658 42 H2 8.2954 1.8143 -6.8798 H 1 noname 0.0682 43 H3 10.2631 2.0186 -8.9387 H 1 noname 0.0662 44 H4 5.9439 0.8585 -8.3853 H 1 noname 0.0956 45 H5 9.2307 0.3080 -10.8261 H 1 noname 0.0743 46 H6 4.1543 0.1729 -2.1886 H 1 noname 0.0541 47 H7 5.2302 -0.3580 -0.1920 H 1 noname 0.0483 48 H8 6.8374 -0.3438 -0.9568 H 1 noname 0.0483 49 H9 9.5262 4.5129 -8.7120 H 1 noname 0.2106 50 H10 3.8059 -0.4147 -4.4171 H 1 noname 0.0654 51 H11 6.8376 3.6416 -6.6995 H 1 noname 0.2108 52 H12 10.0331 3.5944 -10.5781 H 1 noname 0.2107 53 H13 7.8321 0.1917 -3.1192 H 1 noname 0.0627 54 H14 8.6419 -0.2215 -5.3927 H 1 noname 0.0651 55 H15 4.8554 -2.4856 -3.8688 H 1 noname 0.0426 56 H16 6.3814 -3.3514 -3.5685 H 1 noname 0.0426 57 H17 6.3814 -1.5792 -3.7348 H 1 noname 0.0426 58 H18 4.1870 4.7869 0.8541 H 1 noname 0.0630 59 H19 7.8904 6.5855 -0.2221 H 1 noname 0.0639 60 H20 5.8475 6.5878 1.1002 H 1 noname 0.0623 61 H21 9.8178 -2.1906 -8.2593 H 1 noname 0.2214 62 H22 3.9241 -2.7548 -5.9958 H 1 noname 0.0569 63 H23 5.2871 -2.8441 -7.1372 H 1 noname 0.0569 64 H24 9.1328 5.5775 -1.8189 H 1 noname 0.1243 65 H25 8.3566 4.8312 -2.9807 H 1 noname 0.1243 66 H26 3.2600 -3.9113 -8.0863 H 1 noname 0.0254 67 H27 2.3640 -2.3862 -7.8876 H 1 noname 0.0254 68 H28 3.7269 -2.4755 -9.0290 H 1 noname 0.0254 @BOND 1 1 9 2 2 1 10 2 3 1 22 1 4 1 34 1 5 2 19 1 6 2 20 1 7 19 3 1 8 3 24 1 9 16 4 1 10 4 49 1 11 17 5 1 12 5 51 1 13 18 6 1 14 6 52 1 15 7 31 1 16 7 39 1 17 8 25 1 18 8 61 1 19 11 25 2 20 12 26 2 21 13 27 2 22 14 21 1 23 14 26 1 24 14 27 1 25 15 35 1 26 15 64 1 27 15 65 1 28 16 17 1 29 16 18 1 30 16 41 1 31 17 19 1 32 17 42 1 33 18 20 1 34 18 43 1 35 19 44 1 36 20 25 1 37 20 45 1 38 21 22 1 39 21 23 1 40 21 46 1 41 22 47 1 42 22 48 1 43 23 28 2 44 23 29 1 45 24 31 2 46 24 33 1 47 26 30 1 48 27 32 1 49 28 31 1 50 28 50 1 51 29 33 2 52 29 53 1 53 30 32 2 54 30 35 1 55 32 36 1 56 33 54 1 57 34 55 1 58 34 56 1 59 34 57 1 60 35 37 2 61 36 38 2 62 36 58 1 63 37 38 1 64 37 59 1 65 38 60 1 66 39 40 1 67 39 62 1 68 39 63 1 69 40 66 1 70 40 67 1 71 40 68 1 @SUBSTRUCTURE 1 noname 1