@MOLECULE 71752466 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.4822 5.2642 1.4619 O.3 1 noname -0.3769 2 O2 -2.7472 -0.7156 -6.5402 O.3 1 noname -0.3930 3 C1 -0.5023 3.1112 -0.7919 C.3 1 noname -0.0288 4 C2 0.9501 3.6578 -0.4770 C.3 1 noname 0.0134 5 C3 -0.7157 2.7963 -2.3109 C.3 1 noname -0.0347 6 C4 0.2754 1.6680 -2.7464 C.3 1 noname -0.0351 7 C5 0.2235 1.3965 -4.3124 C.3 1 noname -0.0352 8 C6 1.8780 2.4147 -0.7564 C.3 1 noname -0.0433 9 C7 1.7398 1.8585 -2.2183 C.3 1 noname -0.0492 10 C8 0.7426 4.1341 1.0207 C.3 1 noname 0.1307 11 C9 -0.9931 2.0690 -5.0983 C.3 1 noname -0.0358 12 C10 -1.4836 4.0946 -0.1295 C.3 1 noname -0.0458 13 C11 -2.1445 2.3577 -2.7243 C.3 1 noname -0.0496 14 C12 -0.7434 4.5976 1.1208 C.3 1 noname -0.0118 15 C13 -2.2848 2.3748 -4.2623 C.3 1 noname -0.0498 16 C14 1.4240 4.8628 -1.3975 C.3 1 noname -0.0464 17 C15 0.4476 -0.1182 -4.6321 C.3 1 noname -0.0474 18 C16 -1.4190 1.3535 -6.4248 C.3 1 noname -0.0239 19 C17 -0.8424 -0.8386 -5.0673 C.3 1 noname -0.0267 20 C18 -1.4285 -0.2046 -6.3606 C.3 1 noname 0.0544 21 C19 2.8877 5.3825 -1.1964 C.3 1 noname -0.0647 22 C20 1.0416 3.2175 2.0108 C.1 1 noname -0.0869 23 C21 1.2535 2.4807 2.9245 C.1 1 noname -0.1011 24 H1 -0.6664 2.1590 -0.2569 H 1 noname 0.0313 25 H2 -0.5330 3.7063 -2.8788 H 1 noname 0.0308 26 H3 -0.0813 0.7669 -2.2286 H 1 noname 0.0308 27 H4 1.1055 1.8901 -4.7277 H 1 noname 0.0308 28 H5 1.7087 1.6200 -0.0389 H 1 noname 0.0274 29 H6 2.9315 2.6494 -0.6141 H 1 noname 0.0274 30 H7 2.2605 0.9036 -2.2497 H 1 noname 0.0270 31 H8 2.2906 2.5061 -2.9042 H 1 noname 0.0270 32 H9 -0.6049 3.0480 -5.4067 H 1 noname 0.0306 33 H10 -2.4216 3.6068 0.1566 H 1 noname 0.0271 34 H11 -1.7368 4.9149 -0.8112 H 1 noname 0.0271 35 H12 -2.9055 3.0229 -2.3165 H 1 noname 0.0270 36 H13 -2.3677 1.3474 -2.3658 H 1 noname 0.0270 37 H14 -1.2525 4.2385 2.0204 H 1 noname 0.0306 38 H15 -0.8256 5.6933 1.1406 H 1 noname 0.0306 39 H16 -3.0918 1.6768 -4.4907 H 1 noname 0.0269 40 H17 -2.6438 3.3657 -4.5752 H 1 noname 0.0269 41 H18 0.7266 5.7037 -1.3287 H 1 noname 0.0271 42 H19 1.3935 4.6004 -2.4605 H 1 noname 0.0271 43 H20 0.8715 -0.6533 -3.7789 H 1 noname 0.0270 44 H21 1.1916 -0.2246 -5.4250 H 1 noname 0.0270 45 H22 -2.4095 1.6974 -6.7321 H 1 noname 0.0296 46 H23 -0.7655 1.6924 -7.2362 H 1 noname 0.0296 47 H24 -1.5701 -0.8093 -4.2454 H 1 noname 0.0293 48 H25 -0.5973 -1.8821 -5.2718 H 1 noname 0.0293 49 H26 -0.8284 -0.5595 -7.2015 H 1 noname 0.0600 50 H27 3.1257 6.1321 -1.9202 H 1 noname 0.0231 51 H28 3.0365 5.7950 -0.2151 H 1 noname 0.0231 52 H29 3.6230 4.6262 -1.3344 H 1 noname 0.0231 53 H30 2.4259 5.0038 1.4333 H 1 noname 0.2121 54 H31 -3.0900 -0.4351 -7.4145 H 1 noname 0.2104 55 H32 1.4020 1.9346 3.6450 H 1 noname 0.1238 @BOND 1 10 1 1 2 1 53 1 3 20 2 1 4 2 54 1 5 3 4 1 6 3 5 1 7 3 12 1 8 3 24 1 9 4 8 1 10 4 10 1 11 4 16 1 12 5 6 1 13 5 13 1 14 5 25 1 15 6 7 1 16 6 9 1 17 6 26 1 18 7 11 1 19 7 17 1 20 7 27 1 21 8 9 1 22 8 28 1 23 8 29 1 24 9 30 1 25 9 31 1 26 10 14 1 27 10 22 1 28 11 15 1 29 11 18 1 30 11 32 1 31 12 14 1 32 12 33 1 33 12 34 1 34 13 15 1 35 13 35 1 36 13 36 1 37 14 37 1 38 14 38 1 39 15 39 1 40 15 40 1 41 16 21 1 42 16 41 1 43 16 42 1 44 17 19 1 45 17 43 1 46 17 44 1 47 18 20 1 48 18 45 1 49 18 46 1 50 19 20 1 51 19 47 1 52 19 48 1 53 20 49 1 54 21 50 1 55 21 51 1 56 21 52 1 57 22 23 3 58 23 55 1 @SUBSTRUCTURE 1 noname 1