@MOLECULE 50346968 78 84 1 SMALL USER_CHARGES @ATOM 1 F1 1.7820 -7.7926 5.1311 F 1 noname -0.1661 2 C1 0.9839 -7.5002 6.2068 C.3 1 noname 0.4167 3 F2 -0.3295 -7.4953 5.8134 F 1 noname -0.1661 4 F3 1.1655 -8.4472 7.1814 F 1 noname -0.1661 5 C2 1.3391 -6.1856 6.7333 C.2 1 noname 0.0114 6 C3 2.3414 -6.0493 7.7516 C.2 1 noname -0.0027 7 C4 0.6996 -5.0107 6.2485 C.2 1 noname 0.0087 8 C5 3.1684 -7.1715 8.0072 C.2 1 noname -0.0236 9 C6 2.6434 -4.7872 8.3761 C.2 1 noname -0.0301 10 C7 1.0574 -3.7257 6.7966 C.2 1 noname -0.0082 11 C8 4.4398 -7.1533 7.3448 C.2 1 noname -0.0301 12 C9 2.7304 -8.2753 8.8291 C.2 1 noname -0.0301 13 C10 1.9927 -3.6169 7.8884 C.2 1 noname -0.0230 14 N1 0.4573 -2.5841 6.2389 N.3 1 noname -0.1138 15 C11 5.3002 -8.2600 7.4574 C.2 1 noname -0.0132 16 C12 3.5889 -9.4016 8.9559 C.2 1 noname -0.0132 17 C13 0.8722 -1.8907 5.0872 C.2 1 noname 0.0145 18 C14 -0.6896 -2.1923 6.9184 C.2 1 noname 0.1014 19 C15 4.8226 -9.3516 8.2360 C.2 1 noname -0.0082 20 C16 2.1385 -1.9912 4.4037 C.2 1 noname 0.0166 21 C17 -0.0317 -0.8912 4.5308 C.2 1 noname 0.0113 22 O1 -0.9890 -2.7779 7.9814 O.2 1 noname -0.2762 23 C18 -1.5296 -1.1567 6.4524 C.2 1 noname 0.0510 24 C19 5.7546 -10.4617 8.1360 C.2 1 noname 0.0120 25 C20 2.3552 -1.2464 3.1883 C.2 1 noname 0.0411 26 C21 3.2575 -2.6855 4.9380 C.2 1 noname -0.0103 27 C22 0.2046 -0.2181 3.3229 C.2 1 noname 0.0095 28 C23 -1.2008 -0.5328 5.2375 C.2 1 noname 0.0024 29 O2 6.9686 -10.2989 7.8864 O.2 1 noname -0.2962 30 N2 5.1674 -11.7826 8.3487 N.3 1 noname -0.0757 31 N3 1.3790 -0.4386 2.6892 N.2 1 noname -0.2434 32 C24 3.5830 -1.2123 2.4746 C.2 1 noname -0.0077 33 C25 4.5419 -2.6022 4.3246 C.2 1 noname -0.0321 34 C26 6.1972 -12.7995 8.4891 C.3 1 noname 0.0168 35 C27 4.6631 -1.8929 3.0790 C.2 1 noname -0.0270 36 C28 5.7060 -3.1515 4.9949 C.2 1 noname -0.0131 37 C29 5.4718 -14.1848 8.3522 C.3 1 noname -0.0244 38 C30 7.1147 -12.5827 9.7521 C.3 1 noname -0.0244 39 C31 6.8457 -3.6615 4.2922 C.2 1 noname 0.0195 40 C32 5.8461 -3.1777 6.4187 C.2 1 noname 0.0195 41 C33 5.9863 -15.2487 9.3842 C.3 1 noname -0.0006 42 C34 6.5353 -13.3212 10.9817 C.3 1 noname -0.0006 43 N4 7.9624 -4.1108 4.9438 N.2 1 noname -0.2336 44 N5 6.9743 -3.6381 7.0426 N.2 1 noname -0.2336 45 N6 6.3227 -14.7669 10.7560 N.3 1 noname -0.3061 46 C35 8.0333 -4.0985 6.3069 C.2 1 noname 0.0804 47 C36 5.3301 -15.2676 11.7054 C.3 1 noname -0.0133 48 N7 9.1385 -4.5370 6.9248 N.3 1 noname -0.0809 49 H1 -0.0553 -5.0940 5.4666 H 1 noname 0.0646 50 H2 3.3511 -4.7190 9.2024 H 1 noname 0.0629 51 H3 4.7538 -6.2938 6.7525 H 1 noname 0.0629 52 H4 1.7698 -8.2586 9.3441 H 1 noname 0.0629 53 H5 2.2077 -2.6507 8.3448 H 1 noname 0.0639 54 H6 6.2760 -8.2709 6.9718 H 1 noname 0.0630 55 H7 3.3157 -10.2580 9.5724 H 1 noname 0.0630 56 H8 -2.4095 -0.8467 7.0161 H 1 noname 0.0675 57 H9 3.1284 -3.2925 5.8341 H 1 noname 0.0636 58 H10 -0.5169 0.4693 2.8812 H 1 noname 0.0846 59 H11 -1.8604 0.2379 4.8386 H 1 noname 0.0631 60 H12 4.1757 -11.9691 8.3931 H 1 noname 0.1316 61 H13 3.6900 -0.6951 1.5210 H 1 noname 0.0645 62 H14 6.8983 -12.6727 7.6642 H 1 noname 0.0470 63 H15 5.6244 -1.8700 2.5658 H 1 noname 0.0629 64 H16 4.4265 -14.0036 8.6027 H 1 noname 0.0295 65 H17 5.7376 -14.5681 7.3671 H 1 noname 0.0295 66 H18 8.0704 -13.0592 9.5340 H 1 noname 0.0295 67 H19 7.0776 -11.5198 9.9909 H 1 noname 0.0295 68 H20 6.8640 -3.7103 3.2035 H 1 noname 0.0847 69 H21 5.0445 -2.8253 7.0678 H 1 noname 0.0847 70 H22 5.1590 -15.9404 9.5429 H 1 noname 0.0431 71 H23 6.9355 -15.6148 8.9929 H 1 noname 0.0431 72 H24 7.2900 -13.2654 11.7661 H 1 noname 0.0431 73 H25 5.5396 -12.9123 11.1533 H 1 noname 0.0431 74 H26 5.6792 -15.0915 12.7228 H 1 noname 0.0394 75 H27 4.3846 -14.7476 11.5506 H 1 noname 0.0394 76 H28 5.1862 -16.3369 11.5506 H 1 noname 0.0394 77 H29 9.2326 -5.5153 7.1576 H 1 noname 0.1273 78 H30 9.8776 -3.8892 7.1576 H 1 noname 0.1273 @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 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 2 17 14 17 1 18 14 18 1 19 15 19 2 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 27 1 29 21 28 1 30 23 28 2 31 24 29 2 32 24 30 1 33 25 31 1 34 25 32 2 35 26 33 1 36 27 31 2 37 30 34 1 38 32 35 1 39 33 36 1 40 33 35 2 41 34 37 1 42 34 38 1 43 36 39 2 44 36 40 1 45 37 41 1 46 38 42 1 47 39 43 1 48 40 44 2 49 41 45 1 50 42 45 1 51 43 46 2 52 44 46 1 53 45 47 1 54 46 48 1 55 7 49 1 56 9 50 1 57 11 51 1 58 12 52 1 59 13 53 1 60 15 54 1 61 16 55 1 62 23 56 1 63 26 57 1 64 27 58 1 65 28 59 1 66 30 60 1 67 32 61 1 68 34 62 1 69 35 63 1 70 37 64 1 71 37 65 1 72 38 66 1 73 38 67 1 74 39 68 1 75 40 69 1 76 41 70 1 77 41 71 1 78 42 72 1 79 42 73 1 80 47 74 1 81 47 75 1 82 47 76 1 83 48 77 1 84 48 78 1 @SUBSTRUCTURE 1 noname 1