@MOLECULE 91663262 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4263 0.5523 1.8503 O.3 1 noname -0.3893 2 O2 -6.9580 2.7483 3.5839 O.3 1 noname -0.2680 3 O3 -7.4990 5.4199 3.3427 O.3 1 noname -0.2672 4 N1 -1.7466 4.3697 0.6564 N.3 1 noname -0.2954 5 C1 -0.7516 1.7851 1.2053 C.3 1 noname 0.0704 6 C2 0.0988 3.0298 1.7201 C.3 1 noname 0.0002 7 C3 -2.8231 3.3241 0.8932 C.3 1 noname 0.0380 8 C4 -2.2578 1.9575 1.4538 C.3 1 noname -0.0039 9 C5 -0.5923 4.4335 1.5910 C.3 1 noname 0.0044 10 C6 -0.6105 1.5005 -0.3151 C.3 1 noname -0.0266 11 C7 -2.1793 5.6874 0.1200 C.3 1 noname 0.0029 12 C8 -4.0256 3.8614 1.6110 C.2 1 noname -0.0512 13 C9 0.5959 2.9276 3.1844 C.3 1 noname -0.0493 14 C10 -3.4614 6.2659 0.7776 C.3 1 noname 0.0155 15 C11 -4.3240 5.2868 1.5034 C.2 1 noname -0.0491 16 C12 0.8246 1.0676 -0.6219 C.3 1 noname -0.0626 17 C13 -4.9417 2.9929 2.3172 C.2 1 noname -0.0141 18 C14 -0.6057 2.8022 4.1233 C.3 1 noname -0.0650 19 C15 -5.5082 5.8305 2.0947 C.2 1 noname -0.0215 20 C16 -6.1039 3.5435 2.9052 C.2 1 noname 0.0205 21 C17 -6.3727 4.9301 2.7825 C.2 1 noname 0.0247 22 C18 -6.5764 2.7014 4.9508 C.3 1 noname 0.0424 23 C19 -8.5601 5.3618 2.4008 C.3 1 noname 0.0424 24 H1 1.0178 3.0763 1.1292 H 1 noname 0.0345 25 H2 -3.2106 3.0689 -0.1014 H 1 noname 0.0519 26 H3 -2.7983 1.1271 0.9996 H 1 noname 0.0315 27 H4 -2.3934 1.9852 2.5350 H 1 noname 0.0315 28 H5 -0.9369 4.7604 2.5721 H 1 noname 0.0434 29 H6 0.1132 5.2059 1.2849 H 1 noname 0.0434 30 H7 -1.2989 0.7053 -0.6013 H 1 noname 0.0293 31 H8 -0.8454 2.4043 -0.8773 H 1 noname 0.0293 32 H9 -2.3265 5.6106 -0.9573 H 1 noname 0.0434 33 H10 -1.3782 6.4131 0.2606 H 1 noname 0.0434 34 H11 1.1637 3.8226 3.4386 H 1 noname 0.0268 35 H12 1.2336 2.0501 3.2912 H 1 noname 0.0268 36 H13 -4.0544 6.7837 0.0238 H 1 noname 0.0329 37 H14 -3.1967 7.0264 1.5122 H 1 noname 0.0329 38 H15 -0.9856 -0.1649 1.4853 H 1 noname 0.2108 39 H16 0.9236 0.8679 -1.6888 H 1 noname 0.0231 40 H17 1.0595 0.1638 -0.0597 H 1 noname 0.0231 41 H18 1.5130 1.8628 -0.3357 H 1 noname 0.0231 42 H19 -4.7514 1.9935 2.3903 H 1 noname 0.0654 43 H20 -0.2561 2.7303 5.1532 H 1 noname 0.0230 44 H21 -1.2434 3.6796 4.0164 H 1 noname 0.0230 45 H22 -1.1735 1.9072 3.8690 H 1 noname 0.0230 46 H23 -5.7253 6.8248 2.0266 H 1 noname 0.0654 47 H24 -7.2660 2.0593 5.4988 H 1 noname 0.0535 48 H25 -6.6047 3.7069 5.3706 H 1 noname 0.0535 49 H26 -5.5655 2.3020 5.0323 H 1 noname 0.0535 50 H27 -9.4696 5.7573 2.8531 H 1 noname 0.0535 51 H28 -8.7238 4.3266 2.1013 H 1 noname 0.0535 52 H29 -8.3015 5.9569 1.5250 H 1 noname 0.0535 @BOND 1 1 5 1 2 1 38 1 3 2 20 1 4 2 22 1 5 3 21 1 6 3 23 1 7 4 7 1 8 4 9 1 9 4 11 1 10 5 6 1 11 5 8 1 12 5 10 1 13 6 9 1 14 6 13 1 15 6 24 1 16 7 8 1 17 7 12 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 28 1 22 9 29 1 23 10 16 1 24 10 30 1 25 10 31 1 26 11 14 1 27 11 32 1 28 11 33 1 29 12 15 1 30 12 17 2 31 13 18 1 32 13 34 1 33 13 35 1 34 14 15 1 35 14 36 1 36 14 37 1 37 15 19 2 38 16 39 1 39 16 40 1 40 16 41 1 41 17 20 1 42 17 42 1 43 18 43 1 44 18 44 1 45 18 45 1 46 19 21 1 47 19 46 1 48 20 21 2 49 22 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 23 52 1 @SUBSTRUCTURE 1 noname 1