@MOLECULE 76319464 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3232 2.3951 2.2951 O.3 1 noname -0.3549 2 O2 1.6278 0.6001 3.4621 O.3 1 noname -0.3803 3 N1 0.2819 -0.5626 0.4737 N.3 1 noname -0.2953 4 N2 -1.5368 0.1633 2.7760 N.3 1 noname -0.1190 5 C1 -0.1818 0.8532 0.8260 C.3 1 noname 0.0562 6 C2 -0.6018 1.1327 2.3180 C.3 1 noname 0.1717 7 C3 1.9053 1.1905 -0.5738 C.3 1 noname -0.0310 8 C4 0.7888 1.9479 0.2273 C.3 1 noname -0.0297 9 C5 0.4081 1.3130 3.5024 C.3 1 noname 0.1376 10 C6 2.6901 0.1615 0.3494 C.3 1 noname -0.0078 11 C7 1.6736 -0.8561 0.9887 C.3 1 noname 0.0052 12 C8 1.1725 0.3829 -1.7160 C.3 1 noname -0.0369 13 C9 0.3153 -0.7582 -1.0357 C.3 1 noname -0.0010 14 C10 0.6728 2.8168 3.5631 C.3 1 noname 0.0082 15 C11 -0.4108 0.8030 4.6200 C.2 1 noname -0.0462 16 C12 -0.6485 3.4052 3.0638 C.3 1 noname 0.0526 17 C13 -1.5452 0.1596 4.1156 C.2 1 noname -0.0196 18 C14 3.6719 0.7858 1.3662 C.2 1 noname -0.0924 19 C15 -0.1781 0.9371 6.0185 C.2 1 noname -0.0497 20 C16 -2.5447 -0.3716 4.9507 C.2 1 noname -0.0627 21 C17 -1.1953 0.4332 6.8937 C.2 1 noname -0.0865 22 C18 -2.3619 -0.2076 6.3682 C.2 1 noname -0.0632 23 C19 4.6868 1.5316 0.9388 C.2 1 noname -0.0973 24 H1 -1.1280 0.9986 0.2814 H 1 noname 0.0513 25 H2 2.5814 1.9266 -1.0141 H 1 noname 0.0310 26 H3 0.2320 2.5959 -0.4496 H 1 noname 0.0287 27 H4 1.2646 2.5133 1.0285 H 1 noname 0.0287 28 H5 3.3451 -0.4431 -0.2782 H 1 noname 0.0361 29 H6 1.6890 -0.7519 2.0736 H 1 noname 0.0436 30 H7 1.9899 -1.8641 0.7205 H 1 noname 0.0436 31 H8 0.5132 1.0522 -2.2686 H 1 noname 0.0282 32 H9 1.8822 -0.0870 -2.3970 H 1 noname 0.0282 33 H10 -0.7013 -0.7318 -1.4281 H 1 noname 0.0430 34 H11 0.7833 -1.7233 -1.2301 H 1 noname 0.0430 35 H12 0.8352 3.1155 4.5987 H 1 noname 0.0325 36 H13 1.4780 3.0792 2.8769 H 1 noname 0.0325 37 H14 -2.4217 0.3872 2.4477 H 1 noname 0.1312 38 H15 -1.2665 3.6860 3.9166 H 1 noname 0.0568 39 H16 -0.4922 4.3157 2.4853 H 1 noname 0.0568 40 H17 3.5456 0.6306 2.3357 H 1 noname 0.0573 41 H18 2.1548 0.8090 4.2615 H 1 noname 0.2115 42 H19 0.6714 1.3707 6.3799 H 1 noname 0.0627 43 H20 -3.3606 -0.8504 4.5693 H 1 noname 0.0639 44 H21 -1.0863 0.5327 7.9029 H 1 noname 0.0622 45 H22 -3.0756 -0.5539 7.0094 H 1 noname 0.0623 46 H23 5.3159 1.9316 1.5902 H 1 noname 0.0534 47 H24 4.8132 1.6867 -0.0308 H 1 noname 0.0534 @BOND 1 6 1 1 2 1 16 1 3 9 2 1 4 2 41 1 5 3 5 1 6 3 11 1 7 3 13 1 8 4 6 1 9 4 17 1 10 4 37 1 11 5 6 1 12 5 8 1 13 5 24 1 14 6 9 1 15 7 8 1 16 7 10 1 17 7 12 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 14 1 22 9 15 1 23 10 11 1 24 10 18 1 25 10 28 1 26 11 29 1 27 11 30 1 28 12 13 1 29 12 31 1 30 12 32 1 31 13 33 1 32 13 34 1 33 14 16 1 34 14 35 1 35 14 36 1 36 15 17 1 37 15 19 2 38 16 38 1 39 16 39 1 40 17 20 2 41 18 23 2 42 18 40 1 43 19 21 1 44 19 42 1 45 20 22 1 46 20 43 1 47 21 22 2 48 21 44 1 49 22 45 1 50 23 46 1 51 23 47 1 @SUBSTRUCTURE 1 noname 1