@MOLECULE 50086441 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 -11.5433 2.1356 1.2322 F 1 noname -0.1661 2 C1 -10.9955 3.3808 1.0618 C.3 1 noname 0.4164 3 F2 -10.2980 3.4157 -0.1181 F 1 noname -0.1661 4 F3 -10.1460 3.6528 2.1030 F 1 noname -0.1661 5 C2 -12.0594 4.3801 1.0279 C.2 1 noname 0.0062 6 C3 -12.5170 5.0165 2.2186 C.2 1 noname -0.0143 7 C4 -12.6776 4.7557 -0.1879 C.2 1 noname 0.0008 8 C5 -13.5201 6.0269 2.2756 C.2 1 noname -0.0357 9 C6 -12.0741 4.4991 3.5144 C.3 1 noname 0.0241 10 C7 -13.7329 5.7259 -0.1391 C.2 1 noname -0.0116 11 C8 -14.1791 6.3444 1.0845 C.2 1 noname -0.0311 12 N1 -12.9792 3.4210 3.9926 N.3 1 noname -0.2964 13 N2 -14.2303 6.1058 -1.3381 N.3 1 noname -0.1385 14 C9 -12.3172 2.7054 5.1162 C.3 1 noname 0.0114 15 C10 -14.4436 3.7533 4.1341 C.3 1 noname 0.0114 16 C11 -15.3099 7.0198 -1.4969 C.2 1 noname 0.0836 17 C12 -13.2499 2.2947 6.2992 C.3 1 noname 0.0108 18 C13 -14.8074 4.2130 5.5668 C.3 1 noname 0.0108 19 O1 -15.8748 7.5163 -0.4985 O.2 1 noname -0.2777 20 C14 -15.7362 7.3595 -2.8162 C.2 1 noname -0.0152 21 N3 -14.4249 3.1906 6.5868 N.3 1 noname -0.3037 22 C15 -15.7107 6.4225 -3.8833 C.2 1 noname 0.0074 23 C16 -16.2719 8.6673 -2.9746 C.2 1 noname -0.0171 24 C17 -14.2358 3.8416 7.8821 C.3 1 noname -0.0132 25 C18 -16.2294 6.8602 -5.1297 C.2 1 noname -0.0141 26 C19 -16.8018 9.0924 -4.2203 C.2 1 noname -0.0457 27 C20 -16.1879 6.0197 -6.0954 C.1 1 noname -0.0189 28 C21 -16.7718 8.1694 -5.2969 C.2 1 noname -0.0142 29 C22 -16.1510 5.2279 -6.9877 C.1 1 noname 0.0183 30 C23 -17.3046 8.5653 -6.5974 C.3 1 noname 0.0078 31 C24 -16.1147 4.3861 -7.9518 C.2 1 noname 0.0656 32 N4 -16.5541 4.6250 -9.1967 N.2 1 noname -0.2993 33 C25 -15.6141 3.0988 -7.9170 C.2 1 noname 0.0046 34 N5 -16.3602 3.5779 -9.9485 N.3 1 noname 0.0288 35 C26 -15.0176 2.2574 -6.9474 C.2 1 noname 0.0672 36 C27 -15.7830 2.6102 -9.2107 C.2 1 noname 0.1253 37 C28 -16.6998 3.4750 -11.3131 C.3 1 noname -0.0180 38 N6 -14.6467 1.0035 -7.3604 N.2 1 noname -0.2578 39 N7 -14.8245 2.6668 -5.6862 N.3 1 noname -0.1079 40 N8 -15.3972 1.3516 -9.5725 N.2 1 noname -0.2406 41 C29 -15.5195 3.9391 -12.1688 C.3 1 noname -0.0473 42 C30 -14.8209 0.5301 -8.6396 C.2 1 noname 0.0639 43 H1 -12.3522 4.3130 -1.1293 H 1 noname 0.0645 44 H2 -13.7755 6.5413 3.2021 H 1 noname 0.0626 45 H3 -11.1013 4.0388 3.3417 H 1 noname 0.0481 46 H4 -12.1689 5.3246 4.2199 H 1 noname 0.0481 47 H5 -15.0106 7.0486 1.1089 H 1 noname 0.0639 48 H6 -13.7802 5.6929 -2.1425 H 1 noname 0.1374 49 H7 -11.9558 1.7776 4.6729 H 1 noname 0.0444 50 H8 -11.6087 3.4288 5.5199 H 1 noname 0.0444 51 H9 -14.6165 4.6072 3.4790 H 1 noname 0.0444 52 H10 -14.9758 2.8178 3.9620 H 1 noname 0.0444 53 H11 -13.6986 1.3446 6.0093 H 1 noname 0.0443 54 H12 -12.6364 2.3560 7.1980 H 1 noname 0.0443 55 H13 -14.1963 5.0889 5.7844 H 1 noname 0.0443 56 H14 -15.8943 4.2818 5.6121 H 1 noname 0.0443 57 H15 -15.3124 5.4164 -3.7521 H 1 noname 0.0643 58 H16 -16.2763 9.3543 -2.1283 H 1 noname 0.0630 59 H17 -14.1227 3.0832 8.6568 H 1 noname 0.0394 60 H18 -13.3412 4.4635 7.8491 H 1 noname 0.0394 61 H19 -15.1025 4.4635 8.1062 H 1 noname 0.0394 62 H20 -17.2172 10.0923 -4.3458 H 1 noname 0.0626 63 H21 -17.5428 7.6746 -7.1788 H 1 noname 0.0280 64 H22 -18.2079 9.1584 -6.4547 H 1 noname 0.0280 65 H23 -16.5608 9.1584 -7.1294 H 1 noname 0.0280 66 H24 -16.8523 2.4108 -11.4930 H 1 noname 0.0487 67 H25 -17.5218 4.1757 -11.4594 H 1 noname 0.0487 68 H26 -13.8871 2.8210 -5.3432 H 1 noname 0.1258 69 H27 -15.6164 2.8210 -5.0785 H 1 noname 0.1258 70 H28 -14.7043 4.2596 -11.5201 H 1 noname 0.0247 71 H29 -15.1810 3.1159 -12.7980 H 1 noname 0.0247 72 H30 -15.8323 4.7724 -12.7980 H 1 noname 0.0247 73 H31 -14.5076 -0.4784 -8.9094 H 1 noname 0.1062 @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 9 12 1 12 10 13 1 13 10 11 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 1 22 18 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 25 27 1 29 25 28 2 30 26 28 1 31 27 29 3 32 28 30 1 33 29 31 1 34 31 32 2 35 31 33 1 36 32 34 1 37 33 35 2 38 33 36 1 39 34 37 1 40 34 36 1 41 35 38 1 42 35 39 1 43 36 40 2 44 37 41 1 45 38 42 2 46 40 42 1 47 7 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 11 47 1 52 13 48 1 53 14 49 1 54 14 50 1 55 15 51 1 56 15 52 1 57 17 53 1 58 17 54 1 59 18 55 1 60 18 56 1 61 22 57 1 62 23 58 1 63 24 59 1 64 24 60 1 65 24 61 1 66 26 62 1 67 30 63 1 68 30 64 1 69 30 65 1 70 37 66 1 71 37 67 1 72 39 68 1 73 39 69 1 74 41 70 1 75 41 71 1 76 41 72 1 77 42 73 1 @SUBSTRUCTURE 1 noname 1