@MOLECULE 178362 77 82 1 SMALL USER_CHARGES @ATOM 1 F1 0.1843 -2.6810 -16.7498 F 1 noname -0.1661 2 C1 1.3340 -1.9742 -16.5087 C.3 1 noname 0.4161 3 F2 1.1688 -0.6777 -16.9228 F 1 noname -0.1661 4 F3 2.3739 -2.5446 -17.1964 F 1 noname -0.1661 5 C2 1.6270 -1.9946 -15.0785 C.2 1 noname -0.0023 6 C3 1.1185 -1.0006 -14.2506 C.2 1 noname -0.0004 7 C4 2.4144 -3.0082 -14.5449 C.2 1 noname -0.0262 8 C5 1.3974 -1.0201 -12.8890 C.2 1 noname -0.0119 9 C6 2.6933 -3.0277 -13.1833 C.2 1 noname -0.0444 10 N1 0.9072 -0.0618 -12.0909 N.3 1 noname -0.1251 11 C7 2.1848 -2.0337 -12.3554 C.2 1 noname -0.0322 12 C8 1.1761 -0.0807 -10.7783 C.2 1 noname 0.1201 13 O1 1.8842 -0.9921 -10.2984 O.2 1 noname -0.2544 14 N2 0.6859 0.8776 -9.9802 N.3 1 noname -0.1242 15 C9 0.9548 0.8588 -8.6676 C.2 1 noname -0.0064 16 C10 1.0258 2.0505 -7.9555 C.2 1 noname -0.0248 17 C11 1.1627 -0.3524 -8.0180 C.2 1 noname -0.0248 18 C12 1.3047 2.0310 -6.5939 C.2 1 noname -0.0200 19 C13 1.4417 -0.3719 -6.6564 C.2 1 noname -0.0200 20 C14 1.5127 0.8198 -5.9444 C.2 1 noname -0.0274 21 C15 1.7916 0.8003 -4.5828 C.2 1 noname 0.0738 22 N3 1.3112 1.7547 -3.7477 N.2 1 noname -0.2357 23 C16 2.5786 -0.2025 -4.0142 C.2 1 noname 0.0420 24 C17 1.5481 1.7959 -2.4019 C.2 1 noname 0.1040 25 C18 3.0947 -1.2026 -4.9620 C.2 1 noname 0.0383 26 C19 2.8078 -0.2318 -2.6172 C.2 1 noname 0.1075 27 N4 2.2757 0.7745 -1.8495 N.2 1 noname -0.2069 28 N5 1.0530 2.8757 -1.6741 N.3 1 noname -0.0527 29 O2 2.3802 -1.8599 -5.7493 O.2 1 noname -0.2883 30 N6 4.5558 -1.3319 -4.8671 N.3 1 noname -0.0608 31 O3 3.4718 -1.2622 -1.9427 O.3 1 noname -0.2253 32 C20 1.0668 4.1990 -2.3127 C.3 1 noname 0.0325 33 C21 0.4949 2.6615 -0.3304 C.3 1 noname 0.0325 34 C22 4.7852 -2.3835 -3.8748 C.3 1 noname 0.0353 35 C23 5.5281 -0.6000 -5.5792 C.3 1 noname 0.0034 36 C24 4.7394 -1.7935 -2.4300 C.3 1 noname 0.0843 37 C25 0.8982 5.3841 -1.2882 C.3 1 noname 0.0713 38 C26 0.3948 4.0075 0.4938 C.3 1 noname 0.0713 39 C27 5.8599 -1.3275 -6.8836 C.3 1 noname -0.0519 40 C28 5.2728 -2.8298 -1.4388 C.3 1 noname -0.0342 41 C29 5.6715 -0.5812 -2.4793 C.3 1 noname -0.0342 42 O4 1.3871 4.9418 -0.0004 O.3 1 noname -0.3721 43 C30 -0.5724 5.7082 -0.9679 C.3 1 noname -0.0229 44 C31 -0.9046 4.7939 0.2307 C.3 1 noname -0.0229 45 H1 0.5010 -0.2058 -14.6691 H 1 noname 0.0645 46 H2 2.8131 -3.7877 -15.1941 H 1 noname 0.0628 47 H3 3.3108 -3.8225 -12.7648 H 1 noname 0.0623 48 H4 0.3351 0.6746 -12.4787 H 1 noname 0.1385 49 H5 2.4036 -2.0490 -11.2876 H 1 noname 0.0639 50 H6 0.1138 1.6141 -10.3680 H 1 noname 0.1385 51 H7 0.8628 3.0003 -8.4649 H 1 noname 0.0639 52 H8 1.1071 -1.2868 -8.5764 H 1 noname 0.0639 53 H9 1.3604 2.9654 -6.0356 H 1 noname 0.0630 54 H10 1.6047 -1.3216 -6.1471 H 1 noname 0.0630 55 H11 2.0631 4.2853 -2.7464 H 1 noname 0.0462 56 H12 0.1890 4.2023 -2.9588 H 1 noname 0.0462 57 H13 -0.5209 2.3059 -0.5029 H 1 noname 0.0462 58 H14 1.2183 2.0208 0.1740 H 1 noname 0.0462 59 H15 3.9437 -3.0683 -3.9793 H 1 noname 0.0465 60 H16 5.8005 -2.7359 -4.0563 H 1 noname 0.0465 61 H17 5.0498 0.3467 -5.8303 H 1 noname 0.0433 62 H18 6.4169 -0.6112 -4.9484 H 1 noname 0.0433 63 H19 1.4374 6.2487 -1.6753 H 1 noname 0.0616 64 H20 0.5325 3.7583 1.5459 H 1 noname 0.0616 65 H21 5.8183 -2.4044 -6.7199 H 1 noname 0.0243 66 H22 5.1364 -1.0483 -7.6496 H 1 noname 0.0243 67 H23 6.8615 -1.0483 -7.2108 H 1 noname 0.0243 68 H24 5.0948 -2.4839 -0.4206 H 1 noname 0.0260 69 H25 4.7605 -3.7791 -1.5948 H 1 noname 0.0260 70 H26 6.3431 -2.9646 -1.5948 H 1 noname 0.0260 71 H27 5.9131 -0.2670 -1.4639 H 1 noname 0.0260 72 H28 6.5883 -0.8489 -3.0046 H 1 noname 0.0260 73 H29 5.1773 0.2360 -3.0046 H 1 noname 0.0260 74 H30 -0.6204 6.7420 -0.6256 H 1 noname 0.0294 75 H31 -1.1782 5.3859 -1.8147 H 1 noname 0.0294 76 H32 -1.6642 4.0824 -0.0932 H 1 noname 0.0294 77 H33 -1.0884 5.4314 1.0955 H 1 noname 0.0294 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 27 1 34 28 32 1 35 28 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 34 36 1 42 35 39 1 43 36 40 1 44 36 41 1 45 37 42 1 46 37 43 1 47 38 44 1 48 38 42 1 49 43 44 1 50 6 45 1 51 7 46 1 52 9 47 1 53 10 48 1 54 11 49 1 55 14 50 1 56 16 51 1 57 17 52 1 58 18 53 1 59 19 54 1 60 32 55 1 61 32 56 1 62 33 57 1 63 33 58 1 64 34 59 1 65 34 60 1 66 35 61 1 67 35 62 1 68 37 63 1 69 38 64 1 70 39 65 1 71 39 66 1 72 39 67 1 73 40 68 1 74 40 69 1 75 40 70 1 76 41 71 1 77 41 72 1 78 41 73 1 79 43 74 1 80 43 75 1 81 44 76 1 82 44 77 1 @SUBSTRUCTURE 1 noname 1