@MOLECULE 21069 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 3.5193 2.4068 -2.0371 O.2 1 noname -0.2567 2 C1 2.3683 2.2126 -1.5899 C.2 1 noname 0.1067 3 O2 1.4521 1.2647 -2.1364 O.3 1 noname -0.2022 4 C2 1.8108 2.9247 -0.4558 C.2 1 noname 0.0669 5 C3 1.2427 0.2811 -1.1109 C.3 1 noname 0.1011 6 C4 1.9906 4.2307 -0.6978 C.2 1 noname -0.0803 7 C5 1.2069 2.0912 0.6244 C.3 1 noname 0.0695 8 C6 0.3371 0.8603 0.0809 C.3 1 noname 0.0354 9 C7 1.0770 -1.0827 -1.8184 C.3 1 noname 0.0741 10 N1 1.8103 5.4657 -0.2219 N.3 1 noname -0.1523 11 C8 0.4553 2.8584 1.7467 C.2 1 noname 0.1807 12 C9 -1.0870 1.3139 -0.2358 C.2 1 noname 0.0030 13 C10 0.3464 -0.2136 1.2162 C.3 1 noname -0.0521 14 O3 2.2507 -1.3759 -2.5620 O.3 1 noname -0.3818 15 C11 1.1203 5.8625 0.9910 C.3 1 noname 0.0094 16 C12 2.4338 6.4239 -1.1006 C.3 1 noname 0.0094 17 O4 0.9007 3.0672 2.8958 O.2 1 noname -0.2689 18 C13 -0.9239 3.3249 1.2317 C.2 1 noname 0.1418 19 C14 -1.6084 2.5232 0.2196 C.2 1 noname 0.0646 20 C15 -2.0620 0.4232 -0.8938 C.3 1 noname 0.0903 21 C16 2.0984 -2.6291 -3.2121 C.3 1 noname 0.0357 22 C17 1.2980 7.3344 1.4919 C.3 1 noname 0.0193 23 C18 3.2855 7.4987 -0.3671 C.3 1 noname 0.0193 24 O5 -1.4463 4.3711 1.6733 O.2 1 noname -0.2743 25 C19 -2.9224 3.1067 -0.2185 C.3 1 noname -0.0041 26 O6 -1.7100 -0.8874 -1.2891 O.3 1 noname -0.2023 27 C20 -2.9463 1.1314 -1.9427 C.3 1 noname -0.0136 28 C21 2.5413 8.0548 0.8751 C.2 1 noname 0.1343 29 C22 -3.7608 2.2585 -1.2403 C.3 1 noname 0.0033 30 C23 -2.8318 4.5354 -0.8272 C.3 1 noname -0.0431 31 C24 -2.3728 -1.9472 -0.7791 C.2 1 noname 0.1405 32 O7 2.9488 9.1134 1.4002 O.2 1 noname -0.2986 33 C25 -4.1838 3.2341 -2.3785 C.3 1 noname 0.0602 34 C26 -4.9597 1.6312 -0.4703 C.3 1 noname -0.0565 35 C27 -3.8685 4.6624 -1.9381 C.3 1 noname -0.0258 36 O8 -2.0615 -3.1063 -1.1286 O.2 1 noname -0.2548 37 C28 -3.4532 -1.7396 0.1807 C.3 1 noname 0.0221 38 O9 -5.5488 3.2033 -2.8017 O.3 1 noname -0.3924 39 H1 2.1486 0.0718 -0.5420 H 1 noname 0.0643 40 H2 2.4775 4.3267 -1.6683 H 1 noname 0.0756 41 H3 2.1363 1.7531 1.0825 H 1 noname 0.0450 42 H4 1.0195 -1.8581 -1.0544 H 1 noname 0.0594 43 H5 0.2833 -0.9878 -2.5594 H 1 noname 0.0594 44 H6 0.3428 -1.2099 0.7740 H 1 noname 0.0241 45 H7 1.2415 -0.0900 1.8259 H 1 noname 0.0241 46 H8 -0.5384 -0.0900 1.8406 H 1 noname 0.0241 47 H9 0.0683 5.7500 0.7288 H 1 noname 0.0439 48 H10 1.5638 5.2211 1.7526 H 1 noname 0.0439 49 H11 3.1174 5.8289 -1.7062 H 1 noname 0.0439 50 H12 1.5979 6.9411 -1.5715 H 1 noname 0.0439 51 H13 -2.5713 0.0912 0.0109 H 1 noname 0.0658 52 H14 2.0027 -3.4168 -2.4649 H 1 noname 0.0529 53 H15 1.2044 -2.6089 -3.8353 H 1 noname 0.0529 54 H16 2.9713 -2.8236 -3.8353 H 1 noname 0.0529 55 H17 0.4266 7.8808 1.1310 H 1 noname 0.0359 56 H18 1.4931 7.2651 2.5620 H 1 noname 0.0359 57 H19 4.1708 6.9864 0.0096 H 1 noname 0.0359 58 H20 3.3923 8.3333 -1.0599 H 1 noname 0.0359 59 H21 -3.3901 3.1090 0.7661 H 1 noname 0.0360 60 H22 -2.2704 1.6170 -2.6466 H 1 noname 0.0303 61 H23 -3.6644 0.3925 -2.2982 H 1 noname 0.0303 62 H24 -3.1239 5.2385 -0.0473 H 1 noname 0.0274 63 H25 -1.8546 4.6233 -1.3021 H 1 noname 0.0274 64 H26 -3.6890 2.9008 -3.2908 H 1 noname 0.0606 65 H27 -4.7891 1.7205 0.6026 H 1 noname 0.0237 66 H28 -5.8773 2.1556 -0.7371 H 1 noname 0.0237 67 H29 -5.0521 0.5785 -0.7371 H 1 noname 0.0237 68 H30 -4.7740 5.0780 -1.4960 H 1 noname 0.0293 69 H31 -3.3902 5.1677 -2.7772 H 1 noname 0.0293 70 H32 -3.0586 -1.8154 1.1940 H 1 noname 0.0336 71 H33 -3.8858 -0.7501 0.0324 H 1 noname 0.0336 72 H34 -4.2217 -2.4981 0.0324 H 1 noname 0.0336 73 H35 -6.1223 3.1904 -2.0319 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 2 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 33 38 1 42 33 35 1 43 5 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 9 43 1 48 13 44 1 49 13 45 1 50 13 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 20 51 1 56 21 52 1 57 21 53 1 58 21 54 1 59 22 55 1 60 22 56 1 61 23 57 1 62 23 58 1 63 25 59 1 64 27 60 1 65 27 61 1 66 30 62 1 67 30 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 34 67 1 72 35 68 1 73 35 69 1 74 37 70 1 75 37 71 1 76 37 72 1 77 38 73 1 @SUBSTRUCTURE 1 noname 1