@MOLECULE 71315772 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 9.7799 -6.1879 1.8212 S 1 noname -0.0800 2 O1 7.6385 -4.5020 1.8437 O.2 1 noname -0.2802 3 O2 9.7935 -5.6363 3.3397 O.2 1 noname -0.1921 4 O3 10.2106 -5.0284 0.8059 O.2 1 noname -0.1921 5 O4 14.4912 -12.7924 4.7435 O.2 1 noname -0.2836 6 N1 5.9972 -6.2412 1.4551 N.3 1 noname -0.0599 7 N2 8.1961 -6.8181 1.4260 N.3 1 noname 0.1278 8 N3 14.6431 -12.7871 2.3363 N.3 1 noname -0.0669 9 N4 15.7102 -15.2593 2.4691 N.2 1 noname -0.2104 10 N5 17.5650 -15.7684 4.3160 N.2 1 noname -0.2269 11 C1 4.9314 -5.2461 1.6484 C.3 1 noname 0.0153 12 C2 3.6914 -6.0526 1.1761 C.3 1 noname -0.0373 13 C3 4.8194 -4.6376 3.1026 C.3 1 noname -0.0373 14 C4 3.3947 -4.5491 3.7363 C.3 1 noname -0.0518 15 C5 2.8580 -6.7492 2.2919 C.3 1 noname -0.0518 16 C6 2.5269 -5.8262 3.5041 C.3 1 noname -0.0532 17 C7 7.3226 -5.6882 1.6079 C.2 1 noname 0.0236 18 C8 10.8080 -7.5842 1.6298 C.2 1 noname 0.0204 19 C9 12.3995 -9.8248 1.4908 C.2 1 noname -0.0214 20 C10 11.1371 -8.0685 0.3233 C.2 1 noname 0.0157 21 C11 11.2056 -8.1815 2.8523 C.2 1 noname 0.0157 22 C12 13.2824 -11.0009 1.3294 C.3 1 noname -0.0148 23 C13 11.9624 -9.2242 0.2641 C.2 1 noname -0.0306 24 C14 12.0198 -9.3205 2.7833 C.2 1 noname -0.0306 25 C15 13.7808 -11.6804 2.6160 C.3 1 noname 0.0071 26 C16 14.9298 -13.2739 3.6766 C.2 1 noname 0.0485 27 C17 15.8152 -14.4175 3.5560 C.2 1 noname 0.0744 28 C18 16.7912 -14.6563 4.5522 C.2 1 noname 0.0529 29 C19 16.4965 -16.3604 2.2411 C.2 1 noname 0.0430 30 C20 17.4708 -16.6196 3.2333 C.2 1 noname 0.0285 31 C21 16.3390 -17.2037 1.0597 C.3 1 noname 0.0417 32 H1 5.1263 -4.4126 0.9735 H 1 noname 0.0469 33 H2 3.0409 -5.4066 0.5865 H 1 noname 0.0282 34 H3 4.0161 -6.8064 0.4590 H 1 noname 0.0282 35 H4 5.2873 -3.6533 3.1216 H 1 noname 0.0282 36 H5 5.3671 -5.3318 3.7399 H 1 noname 0.0282 37 H6 1.9321 -7.1358 1.8660 H 1 noname 0.0267 38 H7 3.4836 -7.5518 2.6825 H 1 noname 0.0267 39 H8 2.8734 -3.6784 3.3385 H 1 noname 0.0267 40 H9 3.4780 -4.3490 4.8046 H 1 noname 0.0267 41 H10 1.4733 -5.5487 3.4724 H 1 noname 0.0266 42 H11 2.6488 -6.4673 4.3772 H 1 noname 0.0266 43 H12 5.8273 -7.1731 1.2465 H 1 noname 0.1327 44 H13 7.9616 -7.7177 1.1493 H 1 noname 0.1550 45 H14 12.7917 -11.7393 0.6952 H 1 noname 0.0329 46 H15 14.1297 -10.7173 0.7051 H 1 noname 0.0329 47 H16 10.7970 -7.6082 -0.5210 H 1 noname 0.0639 48 H17 10.9102 -7.7964 3.7494 H 1 noname 0.0639 49 H18 12.2387 -9.6192 -0.6347 H 1 noname 0.0626 50 H19 12.3373 -9.7837 3.6348 H 1 noname 0.0626 51 H20 12.9268 -12.0236 3.1999 H 1 noname 0.0436 52 H21 14.2939 -10.9797 3.2747 H 1 noname 0.0436 53 H22 14.9536 -13.1232 1.4810 H 1 noname 0.1313 54 H23 16.9099 -14.0587 5.3702 H 1 noname 0.0864 55 H24 18.0939 -17.4228 3.1501 H 1 noname 0.0858 56 H25 15.3324 -17.6214 1.0430 H 1 noname 0.0296 57 H26 16.4992 -16.6057 0.1625 H 1 noname 0.0296 58 H27 17.0679 -18.0135 1.0915 H 1 noname 0.0296 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 18 1 5 2 17 2 6 5 26 2 7 6 11 1 8 6 17 1 9 6 43 1 10 7 17 1 11 7 44 1 12 8 25 1 13 8 26 1 14 8 53 1 15 9 27 2 16 9 29 1 17 10 28 2 18 10 30 1 19 11 12 1 20 11 13 1 21 11 32 1 22 12 15 1 23 12 33 1 24 12 34 1 25 13 14 1 26 13 35 1 27 13 36 1 28 14 16 1 29 14 39 1 30 14 40 1 31 15 16 1 32 15 37 1 33 15 38 1 34 16 41 1 35 16 42 1 36 18 20 2 37 18 21 1 38 19 22 1 39 19 23 2 40 19 24 1 41 20 23 1 42 20 47 1 43 21 24 2 44 21 48 1 45 22 25 1 46 22 45 1 47 22 46 1 48 23 49 1 49 24 50 1 50 25 51 1 51 25 52 1 52 26 27 1 53 27 28 1 54 28 54 1 55 29 30 2 56 29 31 1 57 30 55 1 58 31 56 1 59 31 57 1 60 31 58 1 @SUBSTRUCTURE 1 noname 1