@MOLECULE 50328604 81 87 1 SMALL USER_CHARGES @ATOM 1 F1 11.1586 -5.1035 2.3872 F 1 noname -0.1660 2 C1 10.6402 -6.3597 2.5685 C.3 1 noname 0.4176 3 F2 11.2400 -7.2318 1.6972 F 1 noname -0.1660 4 F3 10.8725 -6.7684 3.8564 F 1 noname -0.1660 5 C2 9.1952 -6.3334 2.3169 C.2 1 noname -0.0104 6 C3 8.4758 -5.9652 1.0963 C.2 1 noname 0.0054 7 C4 8.5245 -6.6664 3.5137 C.2 1 noname 0.0024 8 N1 9.0234 -5.9602 -0.2305 N.3 1 noname -0.1253 9 C5 7.0811 -5.6312 1.2557 C.2 1 noname -0.0477 10 C6 7.1240 -6.4402 3.5867 C.2 1 noname -0.0396 11 C7 10.2673 -6.6620 -0.5097 C.3 1 noname 0.0164 12 C8 8.3995 -5.3330 -1.4105 C.3 1 noname 0.0164 13 C9 6.4293 -5.8325 2.4970 C.2 1 noname -0.0281 14 N2 6.4914 -6.7724 4.7661 N.3 1 noname -0.1193 15 C10 10.3403 -7.4725 -1.8279 C.3 1 noname 0.0190 16 C11 8.1832 -6.3338 -2.5911 C.3 1 noname 0.0190 17 C12 5.6151 -7.8664 4.8783 C.2 1 noname 0.0144 18 C13 6.8068 -5.9737 5.8758 C.2 1 noname 0.1011 19 N3 9.1534 -7.4169 -2.6596 N.3 1 noname -0.0680 20 C14 5.1270 -8.7686 3.8351 C.2 1 noname 0.0163 21 C15 5.1282 -8.1035 6.2194 C.2 1 noname 0.0111 22 O1 7.5566 -4.9692 5.8268 O.2 1 noname -0.2762 23 C16 6.3218 -6.2275 7.1687 C.2 1 noname 0.0509 24 C17 8.9986 -8.4884 -3.5441 C.2 1 noname 0.0432 25 C18 4.1855 -9.7867 4.2503 C.2 1 noname 0.0401 26 C19 5.4253 -8.7643 2.4312 C.2 1 noname -0.0116 27 C20 4.2431 -9.1367 6.5408 C.2 1 noname 0.0094 28 C21 5.4701 -7.3188 7.3361 C.2 1 noname 0.0024 29 O2 9.4401 -9.6419 -3.2607 O.2 1 noname -0.2948 30 C22 8.3368 -8.4951 -4.8713 C.3 1 noname 0.0342 31 N4 3.8113 -9.9267 5.5391 N.2 1 noname -0.2438 32 C23 3.5450 -10.7241 3.4018 C.2 1 noname -0.0082 33 C24 4.7777 -9.6726 1.5251 C.2 1 noname -0.0331 34 C25 9.0438 -7.5047 -5.7987 C.3 1 noname 0.0059 35 C26 3.8620 -10.6387 2.0353 C.2 1 noname -0.0284 36 C27 5.0041 -9.6830 0.1116 C.2 1 noname -0.0129 37 N5 8.3914 -7.5114 -7.1071 N.3 1 noname -0.3088 38 C28 6.2855 -10.0407 -0.4006 C.2 1 noname 0.0035 39 C29 3.9497 -9.4185 -0.8323 C.2 1 noname -0.0214 40 C30 9.0670 -6.5650 -7.9933 C.3 1 noname -0.0136 41 C31 6.9905 -7.1219 -6.9551 C.3 1 noname -0.0136 42 N6 6.4657 -10.1952 -1.7431 N.2 1 noname -0.2447 43 C32 4.1520 -9.5430 -2.2268 C.2 1 noname 0.0063 44 C33 5.4502 -10.0017 -2.6585 C.2 1 noname 0.0246 45 C34 3.1085 -9.2622 -3.1730 C.2 1 noname -0.0398 46 C35 5.6767 -10.2727 -4.0436 C.2 1 noname -0.0164 47 C36 3.3856 -9.4826 -4.5565 C.2 1 noname -0.0589 48 C37 4.6462 -9.9909 -4.9835 C.2 1 noname -0.0523 49 H1 9.0725 -7.0861 4.3573 H 1 noname 0.0646 50 H2 6.5098 -5.2196 0.4237 H 1 noname 0.0640 51 H3 11.0027 -5.8624 -0.5989 H 1 noname 0.0448 52 H4 10.3451 -7.3860 0.3014 H 1 noname 0.0448 53 H5 7.4122 -5.0185 -1.0721 H 1 noname 0.0448 54 H6 9.1220 -4.5901 -1.7484 H 1 noname 0.0448 55 H7 5.3918 -5.5194 2.6138 H 1 noname 0.0640 56 H8 11.1160 -7.0106 -2.4388 H 1 noname 0.0449 57 H9 10.4207 -8.5228 -1.5476 H 1 noname 0.0449 58 H10 7.2328 -6.8367 -2.4123 H 1 noname 0.0449 59 H11 8.3393 -5.7758 -3.5144 H 1 noname 0.0449 60 H12 6.5975 -5.5980 8.0147 H 1 noname 0.0675 61 H13 6.1590 -8.0566 2.0452 H 1 noname 0.0636 62 H14 3.8950 -9.3234 7.5567 H 1 noname 0.0846 63 H15 5.0773 -7.5549 8.3251 H 1 noname 0.0631 64 H16 8.4909 -9.4923 -5.2836 H 1 noname 0.0374 65 H17 7.3253 -8.1226 -4.7094 H 1 noname 0.0374 66 H18 2.8463 -11.4705 3.7799 H 1 noname 0.0645 67 H19 8.8897 -6.5055 -5.3915 H 1 noname 0.0435 68 H20 10.0552 -7.8751 -5.9657 H 1 noname 0.0435 69 H21 3.3844 -11.3411 1.3521 H 1 noname 0.0629 70 H22 7.1465 -10.1995 0.2486 H 1 noname 0.0846 71 H23 2.9647 -9.1135 -0.4790 H 1 noname 0.0636 72 H24 9.5968 -5.8227 -7.3962 H 1 noname 0.0394 73 H25 9.7783 -7.1003 -8.6222 H 1 noname 0.0394 74 H26 8.3296 -6.0662 -8.6222 H 1 noname 0.0394 75 H27 6.7453 -7.0537 -5.8952 H 1 noname 0.0394 76 H28 6.8293 -6.1533 -7.4283 H 1 noname 0.0394 77 H29 6.3525 -7.8682 -7.4283 H 1 noname 0.0394 78 H30 2.1349 -8.8928 -2.8507 H 1 noname 0.0629 79 H31 6.6258 -10.6902 -4.3799 H 1 noname 0.0645 80 H32 2.6209 -9.2587 -5.3002 H 1 noname 0.0622 81 H33 4.8247 -10.1668 -6.0443 H 1 noname 0.0623 @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 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 1 17 14 17 1 18 14 18 1 19 15 19 1 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 36 38 1 43 36 39 2 44 37 40 1 45 37 41 1 46 38 42 2 47 39 43 1 48 42 44 1 49 43 45 2 50 43 44 1 51 44 46 2 52 45 47 1 53 46 48 1 54 47 48 2 55 7 49 1 56 9 50 1 57 11 51 1 58 11 52 1 59 12 53 1 60 12 54 1 61 13 55 1 62 15 56 1 63 15 57 1 64 16 58 1 65 16 59 1 66 23 60 1 67 26 61 1 68 27 62 1 69 28 63 1 70 30 64 1 71 30 65 1 72 32 66 1 73 34 67 1 74 34 68 1 75 35 69 1 76 38 70 1 77 39 71 1 78 40 72 1 79 40 73 1 80 40 74 1 81 41 75 1 82 41 76 1 83 41 77 1 84 45 78 1 85 46 79 1 86 47 80 1 87 48 81 1 @SUBSTRUCTURE 1 noname 1