@MOLECULE 76965483 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.1193 4.0464 4.4252 O.3 1 noname -0.3930 2 O2 -2.3320 2.3835 3.2512 O.3 1 noname -0.3959 3 N1 -2.2220 -0.2245 -0.3233 N.3 1 noname -0.3301 4 C1 0.3475 -0.2716 2.7658 C.3 1 noname -0.0313 5 C2 -1.8753 -1.7407 2.2796 C.3 1 noname -0.0276 6 C3 -1.0598 -0.4110 1.9899 C.3 1 noname -0.0220 7 C4 -1.7487 -2.3201 3.7253 C.3 1 noname -0.0087 8 C5 0.6822 1.0349 3.7174 C.3 1 noname -0.0242 9 C6 0.7994 -1.7185 3.2446 C.3 1 noname -0.0487 10 C7 -0.2313 -2.5994 4.0245 C.3 1 noname -0.0435 11 C8 0.2385 2.3846 2.9165 C.3 1 noname -0.0100 12 C9 -3.4126 -1.7857 2.0504 C.3 1 noname -0.0455 13 C10 2.2625 1.0466 4.1038 C.3 1 noname -0.0448 14 C11 -2.7020 -3.4200 3.6467 C.2 1 noname -0.0809 15 C12 -3.8184 -3.1035 2.7655 C.3 1 noname -0.0314 16 C13 -0.9527 -0.1927 0.4197 C.3 1 noname -0.0042 17 C14 -2.3796 -1.4808 4.8996 C.3 1 noname -0.0556 18 C15 -0.0170 1.0419 5.1356 C.3 1 noname -0.0590 19 C16 1.1352 3.6168 3.1784 C.3 1 noname -0.0214 20 C17 3.1231 1.9272 3.1803 C.3 1 noname -0.0264 21 C18 2.6642 3.4028 3.2359 C.3 1 noname 0.0545 22 C19 -1.1235 3.1220 3.1243 C.3 1 noname 0.0466 23 C20 -2.6145 -4.5684 4.3344 C.2 1 noname -0.0895 24 H1 1.0604 -0.0987 1.9536 H 1 noname 0.0312 25 H2 -1.4479 -2.4885 1.6012 H 1 noname 0.0315 26 H3 -1.7072 0.3658 2.3342 H 1 noname 0.0322 27 H4 1.0635 -2.3006 2.3442 H 1 noname 0.0270 28 H5 1.7017 -1.6958 3.8474 H 1 noname 0.0270 29 H6 -0.0003 -3.6439 3.8070 H 1 noname 0.0275 30 H7 -0.0214 -2.4581 5.0896 H 1 noname 0.0275 31 H8 0.3076 2.2086 1.8459 H 1 noname 0.0333 32 H9 -3.7109 -1.8333 0.9978 H 1 noname 0.0273 33 H10 -3.9046 -0.9137 2.5037 H 1 noname 0.0273 34 H11 2.7304 0.0682 4.1049 H 1 noname 0.0273 35 H12 2.4473 1.4446 5.1198 H 1 noname 0.0273 36 H13 -3.9717 -3.9053 2.0316 H 1 noname 0.0312 37 H14 -4.7399 -2.9544 3.3391 H 1 noname 0.0312 38 H15 -0.5355 0.7887 0.1988 H 1 noname 0.0428 39 H16 -0.2948 -0.9385 -0.0401 H 1 noname 0.0428 40 H17 -2.1743 -1.9218 5.8915 H 1 noname 0.0239 41 H18 -3.4676 -1.2812 4.8557 H 1 noname 0.0239 42 H19 -1.9295 -0.5492 4.8367 H 1 noname 0.0239 43 H20 0.4064 1.8218 5.8017 H 1 noname 0.0236 44 H21 -1.0597 1.3220 5.0808 H 1 noname 0.0236 45 H22 0.1157 0.0752 5.6214 H 1 noname 0.0236 46 H23 0.9044 4.3953 2.4512 H 1 noname 0.0297 47 H24 0.8647 3.9468 4.1815 H 1 noname 0.0297 48 H25 3.0479 1.5617 2.1562 H 1 noname 0.0293 49 H26 4.1716 1.8823 3.4745 H 1 noname 0.0293 50 H27 3.1193 3.8984 2.3815 H 1 noname 0.0600 51 H28 -1.2436 3.8863 2.3565 H 1 noname 0.0566 52 H29 -1.0291 3.6296 4.0842 H 1 noname 0.0566 53 H30 -3.3114 -5.2719 4.2574 H 1 noname 0.0537 54 H31 -1.8497 -4.7360 4.9440 H 1 noname 0.0537 55 H32 -2.8388 0.5124 0.0244 H 1 noname 0.1184 56 H33 -2.0386 -0.0745 -1.3174 H 1 noname 0.1184 57 H34 4.0899 3.9367 4.5050 H 1 noname 0.2104 58 H35 -3.0817 3.0025 3.3744 H 1 noname 0.2100 @BOND 1 21 1 1 2 1 57 1 3 2 22 1 4 2 58 1 5 3 16 1 6 3 55 1 7 3 56 1 8 4 6 1 9 4 8 1 10 4 9 1 11 4 24 1 12 5 6 1 13 5 7 1 14 5 12 1 15 5 25 1 16 6 16 1 17 6 26 1 18 7 10 1 19 7 14 1 20 7 17 1 21 8 11 1 22 8 13 1 23 8 18 1 24 9 10 1 25 9 27 1 26 9 28 1 27 10 29 1 28 10 30 1 29 11 19 1 30 11 22 1 31 11 31 1 32 12 15 1 33 12 32 1 34 12 33 1 35 13 20 1 36 13 34 1 37 13 35 1 38 14 15 1 39 14 23 2 40 15 36 1 41 15 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 17 42 1 47 18 43 1 48 18 44 1 49 18 45 1 50 19 21 1 51 19 46 1 52 19 47 1 53 20 21 1 54 20 48 1 55 20 49 1 56 21 50 1 57 22 51 1 58 22 52 1 59 23 53 1 60 23 54 1 @SUBSTRUCTURE 1 noname 1