@MOLECULE DB03591 77 80 1 SMALL USER_CHARGES @ATOM 1 P1 10.0109 11.0412 0.5729 P 1 noname 0.0498 2 O1 11.2259 10.2744 0.4759 O.2 1 noname -0.2094 3 O2 9.0664 10.6546 -0.5804 O.3 1 noname -0.1783 4 O3 10.3428 12.5423 0.4833 O.3 1 noname -0.1783 5 C1 9.2751 10.7257 2.0156 C.3 1 noname 0.3751 6 F1 10.1160 11.0699 3.0424 F 1 noname -0.1845 7 F2 8.9796 9.3893 2.0954 F 1 noname -0.1845 8 C2 8.0433 11.5032 2.1140 C.2 1 noname -0.0184 9 C3 8.0679 12.7769 2.6699 C.2 1 noname -0.0316 10 C4 6.8459 10.9697 1.6516 C.2 1 noname -0.0316 11 C5 6.8951 13.5172 2.7636 C.2 1 noname -0.0485 12 C6 5.6731 11.7099 1.7452 C.2 1 noname -0.0485 13 C7 5.6977 12.9836 2.3012 C.2 1 noname -0.0517 14 C8 4.4659 13.7611 2.3995 C.3 1 noname 0.0026 15 C9 3.3034 12.9499 1.8237 C.3 1 noname 0.1202 16 N1 3.5573 12.6583 0.5042 N.2 1 noname -0.2244 17 C10 2.0969 13.7114 1.9200 C.2 1 noname 0.0342 18 C11 3.0932 11.5894 -0.0132 C.2 1 noname 0.0192 19 O4 2.0031 14.8791 1.3117 O.3 1 noname -0.2581 20 N2 1.1118 13.2625 2.5935 N.2 1 noname -0.2134 21 O5 2.3690 10.7627 0.7179 O.3 1 noname -0.2659 22 C12 3.3572 11.2862 -1.3855 C.3 1 noname -0.0002 23 C13 -0.0484 13.9947 2.6862 C.3 1 noname 0.1260 24 C14 -0.3351 14.3241 4.1765 C.2 1 noname 0.0557 25 C15 -1.2141 13.1895 2.0787 C.3 1 noname -0.0219 26 O6 -0.6512 15.4749 4.5480 O.2 1 noname -0.2864 27 N3 -0.2123 13.1893 5.1430 N.3 1 noname -0.0590 28 C16 -1.2255 11.6696 2.3988 C.3 1 noname -0.0495 29 C17 -1.2445 12.1136 5.0609 C.3 1 noname 0.0062 30 C18 1.1914 12.7496 5.2880 C.3 1 noname 0.0309 31 C19 -1.2204 11.1330 3.8671 C.3 1 noname -0.0398 32 C20 1.4800 11.9891 6.5065 C.2 1 noname -0.0470 33 C21 1.2392 12.5535 7.8048 C.2 1 noname -0.0485 34 C22 1.8937 10.6537 6.2926 C.2 1 noname -0.0485 35 C23 1.3787 11.6864 8.9256 C.2 1 noname -0.0450 36 C24 2.0292 9.8102 7.4297 C.2 1 noname -0.0450 37 C25 1.7772 10.3002 8.7695 C.2 1 noname -0.0401 38 C26 1.9715 9.4200 9.9345 C.2 1 noname -0.0409 39 C27 2.4081 8.0394 9.7906 C.2 1 noname -0.0477 40 C28 1.7681 9.9028 11.2917 C.2 1 noname -0.0477 41 C29 2.6499 7.1933 10.9100 C.2 1 noname -0.0576 42 C30 1.9997 9.0860 12.4353 C.2 1 noname -0.0576 43 C31 2.4417 7.7487 12.2091 C.2 1 noname -0.0607 44 H1 9.0141 9.6981 -0.6443 H 1 noname 0.2261 45 H2 10.4232 12.9057 1.3682 H 1 noname 0.2261 46 H3 9.0068 13.1953 3.0325 H 1 noname 0.0628 47 H4 6.8266 9.9709 1.2156 H 1 noname 0.0628 48 H5 6.9143 14.5160 3.1996 H 1 noname 0.0625 49 H6 4.7342 11.2916 1.3826 H 1 noname 0.0625 50 H7 4.2791 13.8933 3.4652 H 1 noname 0.0342 51 H8 4.6089 14.6316 1.7592 H 1 noname 0.0342 52 H9 3.1458 11.9873 2.3102 H 1 noname 0.0645 53 H10 1.9469 15.5780 1.9674 H 1 noname 0.2196 54 H11 2.5238 10.9394 1.6488 H 1 noname 0.2195 55 H12 3.3831 10.2048 -1.5202 H 1 noname 0.0317 56 H13 2.5709 11.7113 -2.0093 H 1 noname 0.0317 57 H14 4.3188 11.7113 -1.6730 H 1 noname 0.0317 58 H15 0.1679 14.8888 2.1014 H 1 noname 0.0649 59 H16 -2.1139 13.5928 2.5432 H 1 noname 0.0293 60 H17 -1.0796 13.2599 0.9994 H 1 noname 0.0293 61 H18 -2.1754 11.3236 1.9911 H 1 noname 0.0268 62 H19 -0.2876 11.3068 1.9784 H 1 noname 0.0268 63 H20 -1.0545 11.5009 5.9422 H 1 noname 0.0435 64 H21 -2.1838 12.6587 4.9684 H 1 noname 0.0435 65 H22 1.3712 12.0574 4.4654 H 1 noname 0.0486 66 H23 1.7806 13.6629 5.3705 H 1 noname 0.0486 67 H24 -2.1539 10.5780 3.9605 H 1 noname 0.0280 68 H25 -0.2664 10.6155 3.9677 H 1 noname 0.0280 69 H26 0.9614 13.5995 7.9344 H 1 noname 0.0626 70 H27 2.1008 10.2876 5.2870 H 1 noname 0.0626 71 H28 1.1773 12.0898 9.9180 H 1 noname 0.0629 72 H29 2.3302 8.7745 7.2723 H 1 noname 0.0629 73 H30 2.5613 7.6190 8.7966 H 1 noname 0.0629 74 H31 1.4262 10.9241 11.4596 H 1 noname 0.0629 75 H32 2.9807 6.1631 10.7781 H 1 noname 0.0622 76 H33 1.8448 9.4692 13.4438 H 1 noname 0.0622 77 H34 2.6308 7.1164 13.0766 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 22 1 23 23 20 1 24 23 24 1 25 23 25 1 26 24 26 2 27 24 27 1 28 25 28 1 29 27 29 1 30 27 30 1 31 28 31 1 32 29 31 1 33 30 32 1 34 32 33 2 35 32 34 1 36 33 35 1 37 34 36 2 38 35 37 2 39 36 37 1 40 37 38 1 41 38 39 2 42 38 40 1 43 39 41 1 44 40 42 2 45 41 43 2 46 42 43 1 47 3 44 1 48 4 45 1 49 9 46 1 50 10 47 1 51 11 48 1 52 12 49 1 53 14 50 1 54 14 51 1 55 15 52 1 56 19 53 1 57 21 54 1 58 22 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 25 59 1 63 25 60 1 64 28 61 1 65 28 62 1 66 29 63 1 67 29 64 1 68 30 65 1 69 30 66 1 70 31 67 1 71 31 68 1 72 33 69 1 73 34 70 1 74 35 71 1 75 36 72 1 76 39 73 1 77 40 74 1 78 41 75 1 79 42 76 1 80 43 77 1 @SUBSTRUCTURE 1 noname 1