@MOLECULE 50320100 82 88 1 SMALL USER_CHARGES @ATOM 1 F1 -2.9529 -0.6554 2.3406 F 1 noname -0.1553 2 C1 -2.4495 0.5439 2.3132 C.2 1 noname 0.0510 3 C2 -1.6454 0.9975 1.2256 C.2 1 noname -0.0378 4 C3 -2.6716 1.4771 3.3691 C.2 1 noname 0.0391 5 N1 -1.3694 0.3608 0.0840 N.3 1 noname -0.0376 6 C4 -1.0643 2.2867 1.1989 C.2 1 noname -0.0022 7 C5 -2.1172 2.7951 3.3380 C.2 1 noname 0.0275 8 C6 -0.6429 1.1810 -0.7141 C.2 1 noname -0.0799 9 C7 -0.3569 2.3665 -0.0115 C.2 1 noname -0.0160 10 C8 -1.3026 3.2230 2.2466 C.2 1 noname -0.0024 11 O1 -2.3677 3.6466 4.3552 O.3 1 noname -0.2741 12 C9 -0.3387 0.8550 -2.0710 C.2 1 noname 0.0138 13 C10 0.4257 3.3904 -0.5186 C.2 1 noname 0.0291 14 C11 -1.3660 3.5019 5.3512 C.3 1 noname 0.0423 15 C12 -0.8879 -0.1969 -2.7975 C.2 1 noname 0.0294 16 C13 0.4749 1.5340 -2.9759 C.2 1 noname -0.0661 17 C14 1.2234 4.3092 0.0317 C.2 1 noname 0.0582 18 N2 -0.4199 -0.1059 -4.0512 N.2 1 noname -0.3378 19 C15 -1.8049 -1.2128 -2.2888 C.3 1 noname 0.0444 20 N3 0.3782 0.9061 -4.1563 N.3 1 noname -0.0476 21 C16 1.2853 2.7144 -2.6904 C.3 1 noname 0.0203 22 O2 1.7744 5.2257 -0.7791 O.3 1 noname -0.1845 23 C17 1.5131 4.4687 1.4362 C.2 1 noname 0.1035 24 C18 1.0469 1.2916 -5.3363 C.3 1 noname -0.0403 25 C19 1.7997 6.3054 0.0369 C.2 1 noname 0.0458 26 O3 1.6327 3.6515 2.3746 O.2 1 noname -0.2814 27 C20 1.6152 5.9025 1.3728 C.2 1 noname 0.0282 28 C21 1.9395 7.6626 -0.3552 C.2 1 noname -0.0014 29 C22 1.5300 6.8340 2.4133 C.2 1 noname 0.0207 30 C23 1.8841 8.6213 0.6982 C.2 1 noname -0.0026 31 C24 1.7044 8.2208 2.0607 C.2 1 noname -0.0134 32 N4 1.7785 9.1876 3.0275 N.3 1 noname -0.1269 33 C25 2.6332 8.9649 4.1505 C.2 1 noname 0.1200 34 O4 3.5575 8.1323 4.0284 O.2 1 noname -0.2544 35 N5 2.4978 9.6273 5.3893 N.3 1 noname -0.1232 36 C26 3.0887 9.1594 6.5247 C.2 1 noname -0.0049 37 C27 3.6361 10.1986 7.3345 C.2 1 noname -0.0197 38 C28 3.1447 7.7639 6.9034 C.2 1 noname -0.0197 39 C29 4.1846 9.8595 8.5951 C.2 1 noname -0.0093 40 C30 3.6635 7.4253 8.1786 C.2 1 noname -0.0093 41 C31 4.1091 8.4895 8.9986 C.2 1 noname -0.0108 42 C32 4.4043 8.0301 10.3357 C.2 1 noname 0.0149 43 O5 4.8888 6.8983 10.5519 O.2 1 noname -0.2949 44 N6 4.1048 8.9629 11.4244 N.3 1 noname -0.0648 45 C33 4.6181 8.4665 12.6875 C.3 1 noname 0.0297 46 C34 2.8903 9.7576 11.5793 C.3 1 noname 0.0297 47 C35 5.4593 9.7074 13.1126 C.3 1 noname 0.0600 48 C36 3.5650 11.0920 12.0756 C.3 1 noname 0.0600 49 O6 4.7470 10.9844 12.9623 O.3 1 noname -0.3786 50 H1 -3.2804 1.1754 4.2214 H 1 noname 0.0681 51 H2 -1.6604 -0.5805 -0.1380 H 1 noname 0.1529 52 H3 -0.8786 4.2267 2.2143 H 1 noname 0.0657 53 H4 0.4102 3.4980 -1.6032 H 1 noname 0.0659 54 H5 -1.8232 3.5680 6.3385 H 1 noname 0.0535 55 H6 -0.8802 2.5326 5.2399 H 1 noname 0.0535 56 H7 -0.6258 4.2942 5.2399 H 1 noname 0.0535 57 H8 -1.7931 -1.1998 -1.1989 H 1 noname 0.0296 58 H9 -2.8137 -1.0022 -2.6438 H 1 noname 0.0296 59 H10 -1.4924 -2.1948 -2.6438 H 1 noname 0.0296 60 H11 1.3732 2.8424 -1.6115 H 1 noname 0.0293 61 H12 2.2776 2.5873 -3.1232 H 1 noname 0.0293 62 H13 0.8101 3.5947 -3.1232 H 1 noname 0.0293 63 H14 1.3577 0.4024 -5.8848 H 1 noname 0.0453 64 H15 0.3756 1.8852 -5.9569 H 1 noname 0.0453 65 H16 1.9242 1.8852 -5.0794 H 1 noname 0.0453 66 H17 2.0802 7.9499 -1.3972 H 1 noname 0.0651 67 H18 1.3398 6.5005 3.4334 H 1 noname 0.0648 68 H19 1.9809 9.6800 0.4574 H 1 noname 0.0640 69 H20 1.2276 10.0269 2.9173 H 1 noname 0.1385 70 H21 1.9534 10.4745 5.4669 H 1 noname 0.1385 71 H22 3.6353 11.2345 6.9956 H 1 noname 0.0639 72 H23 2.7995 6.9754 6.2347 H 1 noname 0.0639 73 H24 4.6446 10.6194 9.2268 H 1 noname 0.0631 74 H25 3.7174 6.3898 8.5146 H 1 noname 0.0631 75 H26 3.7751 8.3394 13.3667 H 1 noname 0.0459 76 H27 5.2785 7.6257 12.4752 H 1 noname 0.0459 77 H28 2.4518 9.9033 10.5921 H 1 noname 0.0459 78 H29 2.2962 9.3170 12.3799 H 1 noname 0.0459 79 H30 5.6419 9.6161 14.1833 H 1 noname 0.0580 80 H31 6.2986 9.7749 12.4204 H 1 noname 0.0580 81 H32 3.9559 11.5849 11.1854 H 1 noname 0.0580 82 H33 2.8236 11.5955 12.6961 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 8 9 2 14 9 13 1 15 11 14 1 16 12 15 1 17 12 16 2 18 13 17 2 19 15 18 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 17 23 1 25 18 20 1 26 20 24 1 27 22 25 1 28 23 26 2 29 23 27 1 30 25 28 1 31 25 27 2 32 27 29 1 33 28 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 41 42 1 48 42 43 2 49 42 44 1 50 44 45 1 51 44 46 1 52 45 47 1 53 46 48 1 54 47 49 1 55 48 49 1 56 4 50 1 57 5 51 1 58 10 52 1 59 13 53 1 60 14 54 1 61 14 55 1 62 14 56 1 63 19 57 1 64 19 58 1 65 19 59 1 66 21 60 1 67 21 61 1 68 21 62 1 69 24 63 1 70 24 64 1 71 24 65 1 72 28 66 1 73 29 67 1 74 30 68 1 75 32 69 1 76 35 70 1 77 37 71 1 78 38 72 1 79 39 73 1 80 40 74 1 81 45 75 1 82 45 76 1 83 46 77 1 84 46 78 1 85 47 79 1 86 47 80 1 87 48 81 1 88 48 82 1 @SUBSTRUCTURE 1 noname 1