@MOLECULE 50148692 64 69 1 SMALL USER_CHARGES @ATOM 1 F1 5.2044 -0.5860 -2.7020 F 1 noname -0.1642 2 C1 4.6157 0.0898 -1.7589 C.2 1 noname 0.0320 3 C2 4.1864 -0.6088 -0.5880 C.2 1 noname 0.0022 4 C3 4.4297 1.4949 -1.9437 C.2 1 noname 0.0022 5 C4 3.5471 0.1506 0.4377 C.2 1 noname -0.0121 6 C5 3.7963 2.2145 -0.8869 C.2 1 noname -0.0121 7 C6 3.3463 1.5690 0.3423 C.2 1 noname -0.0248 8 C7 2.7203 2.3559 1.3975 C.2 1 noname -0.0103 9 N1 2.5034 3.6465 1.0711 N.2 1 noname -0.1910 10 N2 2.2567 2.1595 2.7088 N.3 1 noname -0.0033 11 C8 1.9207 4.2584 2.0730 C.2 1 noname 0.0682 12 C9 2.2716 1.0507 3.5840 C.2 1 noname 0.0471 13 C10 1.7197 3.3566 3.1033 C.2 1 noname 0.0149 14 N3 1.5350 5.5445 2.1392 N.2 1 noname -0.2258 15 N4 1.5673 1.1226 4.7576 N.2 1 noname -0.2360 16 C11 2.9827 -0.1613 3.3827 C.2 1 noname -0.0261 17 C12 1.0547 3.8414 4.2813 C.2 1 noname -0.0250 18 C13 0.8781 6.0188 3.2430 C.2 1 noname 0.0090 19 C14 1.5069 0.1419 5.6903 C.2 1 noname 0.0829 20 C15 2.9238 -1.2081 4.3411 C.2 1 noname 0.0086 21 C16 0.6187 5.1810 4.3673 C.2 1 noname -0.0335 22 N5 0.4329 7.2875 3.1099 N.3 1 noname -0.1009 23 N6 2.1734 -1.0216 5.4540 N.2 1 noname -0.2663 24 N7 0.9507 0.3540 6.8998 N.3 1 noname -0.0673 25 C17 1.2085 8.3946 3.6371 C.3 1 noname 0.0173 26 C18 -0.7269 7.4600 2.2629 C.3 1 noname 0.0173 27 C19 1.3505 1.4590 7.6618 C.3 1 noname 0.0142 28 C20 1.1884 9.6369 2.6980 C.3 1 noname 0.0112 29 C21 -0.2906 8.2925 1.0271 C.3 1 noname 0.0112 30 C22 0.5693 1.6489 8.9421 C.3 1 noname -0.0373 31 C23 2.7985 1.3654 8.1427 C.3 1 noname -0.0373 32 N8 0.7444 9.3434 1.2965 N.3 1 noname -0.3037 33 C24 1.4082 2.7432 9.5971 C.3 1 noname -0.0517 34 C25 2.8701 2.4692 9.2000 C.3 1 noname -0.0517 35 C26 0.3570 10.5894 0.6370 C.3 1 noname -0.0132 36 H1 4.3410 -1.6825 -0.4811 H 1 noname 0.0653 37 H2 4.7575 1.9973 -2.8537 H 1 noname 0.0653 38 H3 3.1989 -0.3727 1.3281 H 1 noname 0.0631 39 H4 3.6523 3.2864 -1.0222 H 1 noname 0.0631 40 H5 3.5815 -0.2897 2.4810 H 1 noname 0.0675 41 H6 0.8772 3.1785 5.1282 H 1 noname 0.0645 42 H7 3.4536 -2.1533 4.2227 H 1 noname 0.0841 43 H8 0.1076 5.5497 5.2567 H 1 noname 0.0656 44 H9 0.2523 -0.2984 7.2268 H 1 noname 0.1315 45 H10 0.7014 8.6750 4.5603 H 1 noname 0.0448 46 H11 2.2338 8.0260 3.6687 H 1 noname 0.0448 47 H12 -1.0011 6.4612 1.9232 H 1 noname 0.0448 48 H13 -1.4354 8.0524 2.8418 H 1 noname 0.0448 49 H14 1.1490 2.2201 6.9079 H 1 noname 0.0469 50 H15 0.4330 10.3138 3.0972 H 1 noname 0.0443 51 H16 2.2221 9.9691 2.6027 H 1 noname 0.0443 52 H17 0.1926 7.5935 0.3445 H 1 noname 0.0443 53 H18 -1.1731 8.8459 0.7061 H 1 noname 0.0443 54 H19 -0.4115 2.0554 8.6953 H 1 noname 0.0282 55 H20 0.6482 0.7391 9.5371 H 1 noname 0.0282 56 H21 2.9302 0.4055 8.6421 H 1 noname 0.0282 57 H22 3.4510 1.6431 7.3149 H 1 noname 0.0282 58 H23 1.1164 3.6902 9.1431 H 1 noname 0.0267 59 H24 1.3300 2.6089 10.6759 H 1 noname 0.0267 60 H25 3.3800 2.0581 10.0713 H 1 noname 0.0267 61 H26 3.2566 3.3655 8.7149 H 1 noname 0.0267 62 H27 0.1230 11.3417 1.3903 H 1 noname 0.0394 63 H28 1.1794 10.9420 0.0145 H 1 noname 0.0394 64 H29 -0.5203 10.4134 0.0145 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 11 13 2 16 12 15 2 17 12 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 2 22 17 21 2 23 18 22 1 24 18 21 1 25 19 23 2 26 19 24 1 27 20 23 1 28 22 25 1 29 22 26 1 30 24 27 1 31 25 28 1 32 26 29 1 33 27 30 1 34 27 31 1 35 28 32 1 36 29 32 1 37 30 33 1 38 31 34 1 39 32 35 1 40 33 34 1 41 3 36 1 42 4 37 1 43 5 38 1 44 6 39 1 45 16 40 1 46 17 41 1 47 20 42 1 48 21 43 1 49 24 44 1 50 25 45 1 51 25 46 1 52 26 47 1 53 26 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 31 56 1 62 31 57 1 63 33 58 1 64 33 59 1 65 34 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 35 64 1 @SUBSTRUCTURE 1 noname 1