@MOLECULE 178228 91 97 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3426 2.5209 -7.5566 F 1 noname -0.1579 2 C1 0.8036 2.0282 -7.1877 C.2 1 noname 0.0542 3 C2 1.5038 1.0832 -8.0145 C.2 1 noname 0.0417 4 C3 1.4006 2.4080 -5.9557 C.2 1 noname 0.0296 5 N1 1.0510 0.9518 -9.2848 N.3 1 noname -0.1114 6 C4 2.7035 0.4110 -7.5845 C.2 1 noname -0.0111 7 C5 2.6626 1.8260 -5.5746 C.2 1 noname -0.0137 8 C6 1.9211 1.3005 -10.3677 C.2 1 noname 0.1213 9 C7 3.2867 0.7949 -6.3552 C.2 1 noname -0.0241 10 C8 3.2885 2.2601 -4.3601 C.2 1 noname 0.0740 11 O1 2.7655 2.2176 -10.2765 O.2 1 noname -0.2542 12 N2 1.7587 0.5301 -11.5581 N.3 1 noname -0.1326 13 N3 2.4428 2.3836 -3.3052 N.2 1 noname -0.2347 14 C9 4.6751 2.5396 -4.1366 C.2 1 noname 0.0430 15 C10 2.6439 0.4751 -12.6118 C.2 1 noname -0.0525 16 C11 2.7917 2.7321 -2.0471 C.2 1 noname 0.1041 17 C12 5.7100 2.5137 -5.2127 C.2 1 noname 0.0384 18 C13 5.0765 2.8527 -2.8067 C.2 1 noname 0.1077 19 C14 2.0353 -0.0213 -13.8160 C.2 1 noname -0.0357 20 C15 4.0402 0.8319 -12.5320 C.2 1 noname -0.0357 21 N4 4.1253 2.9384 -1.8294 N.2 1 noname -0.2059 22 N5 1.8167 2.8567 -1.0816 N.3 1 noname -0.0527 23 O2 5.8852 1.5266 -5.9593 O.2 1 noname -0.2883 24 N6 6.5107 3.7523 -5.3223 N.3 1 noname -0.0608 25 O3 6.3898 2.9987 -2.3831 O.3 1 noname -0.2253 26 C16 2.8651 -0.1527 -14.9651 C.2 1 noname -0.0584 27 C17 4.8492 0.6772 -13.7022 C.2 1 noname -0.0584 28 C18 0.5146 3.4364 -1.4690 C.3 1 noname 0.0325 29 C19 2.1176 2.4144 0.2814 C.3 1 noname 0.0325 30 C20 7.6315 3.8696 -4.3596 C.3 1 noname 0.0353 31 C21 6.2276 4.7516 -6.2758 C.3 1 noname 0.0034 32 C22 7.1520 4.1068 -2.9095 C.3 1 noname 0.0843 33 C23 4.2733 0.1863 -14.9393 C.2 1 noname -0.0308 34 C24 -0.3543 3.8632 -0.2300 C.3 1 noname 0.0713 35 C25 1.0597 2.9208 1.3323 C.3 1 noname 0.0713 36 C26 5.2478 5.7636 -5.6784 C.3 1 noname -0.0519 37 C27 8.3610 4.3677 -2.0089 C.3 1 noname -0.0342 38 C28 6.2050 5.3077 -2.9529 C.3 1 noname -0.0342 39 N7 5.0690 0.0625 -16.0997 N.3 1 noname -0.1341 40 O4 0.5274 4.1875 0.8725 O.3 1 noname -0.3721 41 C29 -1.1628 2.6904 0.3520 C.3 1 noname -0.0229 42 C30 -0.2099 2.0475 1.3823 C.3 1 noname -0.0229 43 C31 6.3078 -0.6994 -16.1582 C.3 1 noname 0.0159 44 C32 4.6957 0.7306 -17.3538 C.3 1 noname 0.0159 45 C33 6.3376 -1.7307 -17.3565 C.3 1 noname 0.0112 46 C34 4.6775 -0.2377 -18.5929 C.3 1 noname 0.0112 47 N8 5.1483 -1.6274 -18.2376 N.3 1 noname -0.3037 48 C35 5.3813 -2.3911 -19.4623 C.3 1 noname -0.0132 49 H1 0.8994 3.1329 -5.3143 H 1 noname 0.0660 50 H2 0.1098 0.6102 -9.4179 H 1 noname 0.1386 51 H3 3.1636 -0.3769 -8.1808 H 1 noname 0.0640 52 H4 4.1995 0.3055 -6.0158 H 1 noname 0.0630 53 H5 0.9294 -0.0361 -11.6662 H 1 noname 0.1385 54 H6 0.9795 -0.2891 -13.8565 H 1 noname 0.0639 55 H7 4.4748 1.2104 -11.6068 H 1 noname 0.0639 56 H8 2.4121 -0.5212 -15.8854 H 1 noname 0.0639 57 H9 5.9073 0.9340 -13.6511 H 1 noname 0.0639 58 H10 0.7643 4.3452 -2.0165 H 1 noname 0.0462 59 H11 -0.0146 2.6261 -1.9706 H 1 noname 0.0462 60 H12 2.0442 1.3276 0.2422 H 1 noname 0.0462 61 H13 3.0694 2.8880 0.5223 H 1 noname 0.0462 62 H14 8.1254 2.8980 -4.3741 H 1 noname 0.0465 63 H15 8.1776 4.7631 -4.6620 H 1 noname 0.0465 64 H16 7.1758 5.2597 -6.4515 H 1 noname 0.0433 65 H17 5.7260 4.2355 -7.0944 H 1 noname 0.0433 66 H18 -0.9778 4.7072 -0.5249 H 1 noname 0.0616 67 H19 1.5532 2.9958 2.3013 H 1 noname 0.0616 68 H20 5.2942 5.7157 -4.5905 H 1 noname 0.0243 69 H21 5.5150 6.7671 -6.0096 H 1 noname 0.0243 70 H22 4.2362 5.5290 -6.0096 H 1 noname 0.0243 71 H23 8.0568 4.3021 -0.9642 H 1 noname 0.0260 72 H24 9.1315 3.6235 -2.2104 H 1 noname 0.0260 73 H25 8.7560 5.3634 -2.2104 H 1 noname 0.0260 74 H26 5.9620 5.6158 -1.9360 H 1 noname 0.0260 75 H27 6.6879 6.1325 -3.4769 H 1 noname 0.0260 76 H28 5.2903 5.0303 -3.4769 H 1 noname 0.0260 77 H29 -2.0118 3.1068 0.8942 H 1 noname 0.0294 78 H30 -1.3279 1.9691 -0.4483 H 1 noname 0.0294 79 H31 0.0542 1.0544 1.0187 H 1 noname 0.0294 80 H32 -0.6568 2.1653 2.3695 H 1 noname 0.0294 81 H33 7.0786 0.0477 -16.3475 H 1 noname 0.0448 82 H34 6.3199 -1.2719 -15.2307 H 1 noname 0.0448 83 H35 3.6717 1.0675 -17.1925 H 1 noname 0.0448 84 H36 5.4885 1.4588 -17.5248 H 1 noname 0.0448 85 H37 7.1805 -1.4613 -17.9930 H 1 noname 0.0443 86 H38 6.2786 -2.7295 -16.9240 H 1 noname 0.0443 87 H39 3.6354 -0.3518 -18.8916 H 1 noname 0.0443 88 H40 5.4098 0.1436 -19.3047 H 1 noname 0.0443 89 H41 5.3389 -3.4572 -19.2394 H 1 noname 0.0394 90 H42 4.6151 -2.1427 -20.1967 H 1 noname 0.0394 91 H43 6.3637 -2.1427 -19.8640 H 1 noname 0.0394 @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 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 39 44 1 49 41 42 1 50 43 45 1 51 44 46 1 52 45 47 1 53 46 47 1 54 47 48 1 55 4 49 1 56 5 50 1 57 6 51 1 58 9 52 1 59 12 53 1 60 19 54 1 61 20 55 1 62 26 56 1 63 27 57 1 64 28 58 1 65 28 59 1 66 29 60 1 67 29 61 1 68 30 62 1 69 30 63 1 70 31 64 1 71 31 65 1 72 34 66 1 73 35 67 1 74 36 68 1 75 36 69 1 76 36 70 1 77 37 71 1 78 37 72 1 79 37 73 1 80 38 74 1 81 38 75 1 82 38 76 1 83 41 77 1 84 41 78 1 85 42 79 1 86 42 80 1 87 43 81 1 88 43 82 1 89 44 83 1 90 44 84 1 91 45 85 1 92 45 86 1 93 46 87 1 94 46 88 1 95 48 89 1 96 48 90 1 97 48 91 1 @SUBSTRUCTURE 1 noname 1