@MOLECULE 50092769 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7462 1.2193 0.6064 O.2 1 noname -0.2677 2 C1 -1.4143 1.7256 1.7000 C.2 1 noname 0.1484 3 N1 -0.1216 1.4911 2.3079 N.3 1 noname -0.0938 4 C2 -2.3551 2.6536 2.5112 C.3 1 noname 0.0760 5 C3 0.4065 2.2692 3.3211 C.2 1 noname 0.0578 6 C4 0.5543 0.3462 1.8653 C.3 1 noname 0.0153 7 N2 -1.6879 3.4102 3.5366 N.3 1 noname -0.0862 8 N3 1.6688 2.1364 3.8273 N.2 1 noname -0.2079 9 C5 -0.3897 3.2705 3.9254 C.2 1 noname 0.0752 10 C6 0.2185 -0.9365 2.6419 C.3 1 noname -0.0274 11 C7 2.2346 2.9075 4.8076 C.2 1 noname 0.0187 12 N4 0.1428 4.0767 4.8886 N.2 1 noname -0.2382 13 C8 0.1773 -0.7887 4.2184 C.3 1 noname -0.0467 14 C9 1.1956 -1.9893 2.0311 C.3 1 noname -0.0467 15 C10 3.5834 2.6578 5.2157 C.2 1 noname 0.0065 16 C11 1.4124 3.9514 5.3453 C.2 1 noname 0.0313 17 C12 0.7576 -1.9981 5.0143 C.3 1 noname -0.0264 18 C13 2.4300 -2.2869 2.9199 C.3 1 noname -0.0264 19 C14 4.5178 2.0506 4.3149 C.2 1 noname 0.0259 20 C15 4.0768 2.9993 6.5287 C.2 1 noname -0.0113 21 C16 2.1027 -2.5492 4.4294 C.3 1 noname 0.0573 22 N5 5.8186 1.8507 4.7333 N.2 1 noname -0.2322 23 C17 5.4150 2.7910 6.9520 C.2 1 noname -0.0041 24 O2 3.1857 -2.1042 5.2328 O.3 1 noname -0.3813 25 C18 6.2724 2.1997 5.9832 C.2 1 noname 0.0243 26 C19 3.0168 -2.5794 6.5602 C.3 1 noname 0.0359 27 C20 7.6709 1.9572 6.3251 C.3 1 noname 0.1010 28 O3 8.5082 2.6755 5.4309 O.3 1 noname -0.3840 29 C21 7.9710 0.4611 6.2142 C.3 1 noname -0.0306 30 C22 7.9343 2.4254 7.7577 C.3 1 noname -0.0306 31 H1 -2.7358 3.4084 1.8231 H 1 noname 0.0529 32 H2 -3.0489 2.0133 3.0560 H 1 noname 0.0529 33 H3 0.1982 0.2119 0.8439 H 1 noname 0.0443 34 H4 1.6037 0.5749 2.0510 H 1 noname 0.0443 35 H5 -2.1906 4.1244 4.0439 H 1 noname 0.1303 36 H6 -0.8159 -1.2437 2.4882 H 1 noname 0.0316 37 H7 0.8311 0.0506 4.4558 H 1 noname 0.0271 38 H8 -0.8785 -0.7497 4.4861 H 1 noname 0.0271 39 H9 0.6364 -2.9235 1.9803 H 1 noname 0.0271 40 H10 1.5896 -1.5396 1.1197 H 1 noname 0.0271 41 H11 1.7546 4.6537 6.1054 H 1 noname 0.0863 42 H12 0.9972 -1.6133 6.0055 H 1 noname 0.0293 43 H13 0.0306 -2.8026 4.9030 H 1 noname 0.0293 44 H14 2.8439 -3.2203 2.5384 H 1 noname 0.0293 45 H15 3.0288 -1.3763 2.8989 H 1 noname 0.0293 46 H16 4.2381 1.7397 3.3083 H 1 noname 0.0846 47 H17 3.3920 3.4451 7.2500 H 1 noname 0.0630 48 H18 2.0465 -3.6327 4.5337 H 1 noname 0.0602 49 H19 5.7594 3.0652 7.9492 H 1 noname 0.0643 50 H20 3.0170 -3.6694 6.5587 H 1 noname 0.0529 51 H21 3.8348 -2.2168 7.1828 H 1 noname 0.0529 52 H22 2.0691 -2.2168 6.9582 H 1 noname 0.0529 53 H23 9.1294 3.2084 5.9325 H 1 noname 0.2113 54 H24 8.0569 0.0327 7.2128 H 1 noname 0.0263 55 H25 7.1623 -0.0327 5.6754 H 1 noname 0.0263 56 H26 8.9075 0.3173 5.6754 H 1 noname 0.0263 57 H27 8.0537 1.5582 8.4071 H 1 noname 0.0263 58 H28 8.8437 3.0258 7.7823 H 1 noname 0.0263 59 H29 7.0931 3.0258 8.1042 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 10 6 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 21 17 1 23 18 21 1 24 19 22 1 25 20 23 2 26 21 24 1 27 22 25 2 28 23 25 1 29 24 26 1 30 25 27 1 31 27 28 1 32 27 29 1 33 27 30 1 34 4 31 1 35 4 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 10 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 23 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 @SUBSTRUCTURE 1 noname 1