@MOLECULE 116148 69 72 1 SMALL USER_CHARGES @ATOM 1 F1 3.0874 -1.1255 3.0394 F 1 noname -0.1548 2 C1 1.8305 -0.8007 3.1243 C.2 1 noname 0.0796 3 C2 1.3103 -0.1421 4.2798 C.2 1 noname 0.0913 4 C3 0.9196 -1.0873 2.0697 C.2 1 noname 0.0265 5 C4 -0.0603 0.2162 4.4510 C.2 1 noname 0.0796 6 C5 2.2302 0.3124 5.3375 C.2 1 noname 0.0481 7 C6 -0.4696 -0.7327 2.1785 C.2 1 noname 0.0121 8 F2 -0.4789 0.7873 5.5424 F 1 noname -0.1548 9 C7 -0.9490 -0.0755 3.3828 C.2 1 noname 0.0265 10 O1 2.4249 -0.3728 6.3647 O.2 1 noname -0.2877 11 N1 2.9207 1.6199 5.1382 N.3 1 noname -0.0604 12 C8 -1.4059 -1.0258 1.1114 C.2 1 noname 0.0478 13 C9 3.5178 2.0507 6.4347 C.3 1 noname 0.0189 14 C10 2.2421 2.6861 4.2984 C.3 1 noname 0.0189 15 N2 -2.4893 -0.1781 1.0511 N.2 1 noname -0.2213 16 C11 -1.3257 -2.1081 0.1590 C.2 1 noname 0.0415 17 C12 2.5847 2.9822 7.2767 C.3 1 noname 0.0117 18 C13 1.7199 3.9386 5.0582 C.3 1 noname 0.0117 19 C14 -3.5239 -0.3054 0.1723 C.2 1 noname 0.0456 20 C15 -0.3815 -3.0297 0.0249 C.1 1 noname -0.0100 21 C16 -2.4079 -2.2221 -0.7353 C.2 1 noname 0.0371 22 N3 1.4911 3.6530 6.5003 N.3 1 noname -0.2984 23 N4 -3.4511 -1.3468 -0.7049 N.2 1 noname -0.2300 24 C17 0.4613 -3.8800 -0.1284 C.1 1 noname -0.0269 25 C18 -2.4116 -3.3028 -1.7169 C.3 1 noname 0.0467 26 C19 1.0921 4.8825 7.1833 C.3 1 noname 0.0219 27 C20 1.4012 -4.8099 -0.2832 C.2 1 noname -0.0258 28 C21 -3.6421 -4.1855 -1.4990 C.3 1 noname -0.0597 29 C22 0.5874 4.5450 8.5877 C.3 1 noname 0.0595 30 C23 2.6250 -4.7194 0.4515 C.2 1 noname 0.0129 31 C24 1.2163 -5.9172 -1.1775 C.2 1 noname -0.0243 32 O2 0.1999 5.7392 9.2511 O.3 1 noname -0.3776 33 N5 3.5654 -5.7125 0.2548 N.2 1 noname -0.2633 34 C25 2.2015 -6.9311 -1.3646 C.2 1 noname -0.0315 35 C26 -0.2686 5.4260 10.5545 C.3 1 noname 0.0699 36 C27 3.3948 -6.7808 -0.6039 C.2 1 noname 0.0173 37 C28 -0.6861 6.7127 11.2693 C.3 1 noname 0.0666 38 N6 4.3702 -7.6920 -0.7228 N.3 1 noname -0.1209 39 O3 -1.1546 6.3995 12.5727 O.3 1 noname -0.3938 40 H1 1.2889 -1.5823 1.1716 H 1 noname 0.0660 41 H2 -1.9972 0.2046 3.4871 H 1 noname 0.0660 42 H3 3.6430 1.1309 7.0060 H 1 noname 0.0449 43 H4 4.3896 2.6441 6.1594 H 1 noname 0.0449 44 H5 3.0214 3.0497 3.6286 H 1 noname 0.0449 45 H6 1.3575 2.1970 3.8906 H 1 noname 0.0449 46 H7 2.0659 2.3380 7.9866 H 1 noname 0.0444 47 H8 3.2097 3.7990 7.6378 H 1 noname 0.0444 48 H9 2.5149 4.6838 5.0319 H 1 noname 0.0444 49 H10 0.7376 4.1750 4.6491 H 1 noname 0.0444 50 H11 -4.3645 0.3884 0.1712 H 1 noname 0.1061 51 H12 -2.5185 -2.8234 -2.6900 H 1 noname 0.0329 52 H13 -1.5305 -3.9070 -1.5009 H 1 noname 0.0329 53 H14 2.0015 5.4732 7.2939 H 1 noname 0.0454 54 H15 0.2494 5.2802 6.6178 H 1 noname 0.0454 55 H16 -3.8154 -4.3098 -0.4301 H 1 noname 0.0234 56 H17 -4.5126 -3.7147 -1.9558 H 1 noname 0.0234 57 H18 -3.4750 -5.1610 -1.9558 H 1 noname 0.0234 58 H19 -0.3261 3.9591 8.4864 H 1 noname 0.0579 59 H20 1.4260 4.1521 9.1625 H 1 noname 0.0579 60 H21 2.8370 -3.9086 1.1485 H 1 noname 0.0853 61 H22 0.2855 -5.9914 -1.7399 H 1 noname 0.0637 62 H23 2.0519 -7.7683 -2.0463 H 1 noname 0.0656 63 H24 -1.1609 4.8182 10.4045 H 1 noname 0.0590 64 H25 0.5912 5.0113 11.0806 H 1 noname 0.0590 65 H26 0.2062 7.3205 11.4192 H 1 noname 0.0587 66 H27 -1.5459 7.1275 10.7431 H 1 noname 0.0587 67 H28 4.1407 -8.6745 -0.7676 H 1 noname 0.1257 68 H29 5.3348 -7.3961 -0.7676 H 1 noname 0.1257 69 H30 -1.1926 5.4461 12.6785 H 1 noname 0.2101 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 30 33 1 36 31 34 2 37 32 35 1 38 33 36 2 39 34 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 4 40 1 44 9 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 34 62 1 66 35 63 1 67 35 64 1 68 37 65 1 69 37 66 1 70 38 67 1 71 38 68 1 72 39 69 1 @SUBSTRUCTURE 1 noname 1