@MOLECULE 136423 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 2.4019 -3.9426 -6.1656 F 1 noname -0.1578 2 C1 2.6145 -2.9599 -5.3399 C.2 1 noname 0.0652 3 C2 3.7917 -2.9303 -4.5177 C.2 1 noname 0.0404 4 C3 1.6872 -1.8875 -5.2282 C.2 1 noname 0.0262 5 C4 4.6302 -4.0690 -4.4289 C.2 1 noname 0.0921 6 C5 4.1024 -1.8313 -3.6546 C.2 1 noname 0.0010 7 C6 1.9461 -0.8125 -4.3071 C.2 1 noname -0.0041 8 N1 5.8742 -4.1135 -3.9132 N.2 1 noname -0.2705 9 N2 4.2695 -5.3295 -4.7239 N.2 1 noname -0.1846 10 C7 3.1689 -0.7740 -3.5493 C.2 1 noname -0.0277 11 C8 0.9823 0.2435 -4.1032 C.2 1 noname 0.0613 12 N3 6.2603 -5.3426 -3.8705 N.3 1 noname -0.0026 13 C9 5.2861 -6.1210 -4.3641 C.2 1 noname -0.0102 14 C10 1.0877 1.3692 -3.2892 C.2 1 noname 0.0213 15 C11 -0.3057 0.3963 -4.6494 C.2 1 noname 0.0444 16 N4 2.0998 1.7904 -2.4826 N.2 1 noname -0.1933 17 N5 -0.0396 2.1063 -3.3647 N.3 1 noname -0.0591 18 N6 -0.8623 1.5313 -4.1775 N.2 1 noname -0.2973 19 C12 1.9950 2.9545 -1.7535 C.2 1 noname 0.0793 20 C13 -0.2412 3.2576 -2.6404 C.2 1 noname -0.0354 21 N7 3.1071 3.3652 -1.0452 N.3 1 noname -0.0943 22 C14 0.7915 3.7124 -1.7918 C.2 1 noname 0.0194 23 C15 3.9095 2.4078 -0.3482 C.2 1 noname 0.0534 24 C16 3.6896 4.6731 -0.9381 C.3 1 noname 0.0405 25 O1 3.5237 1.3646 0.2222 O.2 1 noname -0.2701 26 N8 5.2726 2.9105 -0.4462 N.3 1 noname -0.0447 27 C17 3.5506 5.6731 -2.1127 C.3 1 noname -0.0292 28 C18 5.1911 4.3587 -0.7467 C.3 1 noname 0.0240 29 C19 6.2537 2.0387 -1.1790 C.3 1 noname 0.0101 30 C20 4.2522 6.9841 -1.7521 C.3 1 noname -0.0612 31 C21 4.1937 5.0788 -3.3673 C.3 1 noname -0.0612 32 C22 6.1040 1.7453 -2.7060 C.3 1 noname -0.0256 33 C23 7.0688 0.6060 -3.2262 C.3 1 noname -0.0363 34 C24 6.1491 3.0792 -3.5228 C.3 1 noname -0.0363 35 C25 7.7981 0.8668 -4.5702 C.3 1 noname -0.0015 36 C26 7.5256 3.4088 -4.1411 C.3 1 noname -0.0015 37 N9 8.1417 2.2852 -4.8974 N.3 1 noname -0.3035 38 C27 9.5949 2.4444 -4.9089 C.3 1 noname -0.0046 39 C28 10.2013 1.5164 -5.9635 C.3 1 noname -0.0524 40 H1 0.7869 -1.8895 -5.8425 H 1 noname 0.0660 41 H2 5.0329 -1.8001 -3.0877 H 1 noname 0.0631 42 H3 3.3902 0.0646 -2.8890 H 1 noname 0.0629 43 H4 7.1582 -5.6401 -3.5165 H 1 noname 0.1766 44 H5 5.3155 -7.2066 -4.4566 H 1 noname 0.1028 45 H6 -0.8062 -0.2760 -5.3463 H 1 noname 0.0864 46 H7 -1.1869 3.7913 -2.7356 H 1 noname 0.0815 47 H8 0.6648 4.6125 -1.1903 H 1 noname 0.0670 48 H9 3.1144 5.1320 -0.1339 H 1 noname 0.0493 49 H10 2.4979 5.8741 -2.3117 H 1 noname 0.0314 50 H11 5.6946 4.5113 -1.7013 H 1 noname 0.0452 51 H12 5.5378 4.8850 0.1426 H 1 noname 0.0452 52 H13 7.1915 2.5866 -1.0874 H 1 noname 0.0439 53 H14 6.1387 1.0700 -0.6927 H 1 noname 0.0439 54 H15 4.3045 7.0818 -0.6677 H 1 noname 0.0234 55 H16 5.2606 6.9822 -2.1658 H 1 noname 0.0234 56 H17 3.6913 7.8221 -2.1658 H 1 noname 0.0234 57 H18 4.1643 3.9907 -3.3100 H 1 noname 0.0234 58 H19 3.6455 5.4111 -4.2488 H 1 noname 0.0234 59 H20 5.2295 5.4111 -3.4369 H 1 noname 0.0234 60 H21 5.1106 1.3272 -2.8687 H 1 noname 0.0317 61 H22 7.8658 0.5367 -2.4859 H 1 noname 0.0283 62 H23 6.4282 -0.2545 -3.4195 H 1 noname 0.0283 63 H24 5.4784 2.9340 -4.3697 H 1 noname 0.0283 64 H25 5.9557 3.8761 -2.8047 H 1 noname 0.0283 65 H26 8.7634 0.3675 -4.4869 H 1 noname 0.0430 66 H27 7.0975 0.5716 -5.3513 H 1 noname 0.0430 67 H28 7.3520 4.1874 -4.8839 H 1 noname 0.0430 68 H29 8.2028 3.5926 -3.3070 H 1 noname 0.0430 69 H30 9.7821 3.4700 -5.2268 H 1 noname 0.0427 70 H31 9.9419 2.1043 -3.9332 H 1 noname 0.0427 71 H32 10.7328 0.7031 -5.4694 H 1 noname 0.0243 72 H33 9.4065 1.1057 -6.5862 H 1 noname 0.0243 73 H34 10.8966 2.0794 -6.5862 H 1 noname 0.0243 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 29 1 33 26 28 1 34 27 30 1 35 27 31 1 36 29 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 37 38 1 44 38 39 1 45 4 40 1 46 6 41 1 47 10 42 1 48 12 43 1 49 13 44 1 50 15 45 1 51 20 46 1 52 22 47 1 53 24 48 1 54 27 49 1 55 28 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 72 36 67 1 73 36 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 39 73 1 @SUBSTRUCTURE 1 noname 1