@MOLECULE 178410 90 96 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3015 2.5521 -7.6965 F 1 noname -0.1579 2 C1 0.8418 2.0671 -7.3091 C.2 1 noname 0.0542 3 C2 1.5828 1.1718 -8.1445 C.2 1 noname 0.0417 4 C3 1.3926 2.4121 -6.0400 C.2 1 noname 0.0296 5 N1 1.1175 1.0018 -9.4142 N.3 1 noname -0.1113 6 C4 2.7938 0.5247 -7.7063 C.2 1 noname -0.0111 7 C5 2.6585 1.8487 -5.6359 C.2 1 noname -0.0137 8 C6 1.9930 1.2251 -10.5063 C.2 1 noname 0.1223 9 C7 3.3234 0.8673 -6.4423 C.2 1 noname -0.0241 10 C8 3.2697 2.2543 -4.3998 C.2 1 noname 0.0740 11 O1 2.9902 1.9667 -10.3712 O.2 1 noname -0.2541 12 N2 1.7324 0.6050 -11.7476 N.3 1 noname -0.1242 13 N3 2.4311 2.3655 -3.3370 N.2 1 noname -0.2347 14 C9 4.6578 2.5316 -4.1659 C.2 1 noname 0.0430 15 C10 2.6300 0.5757 -12.7672 C.2 1 noname -0.0218 16 C11 2.7927 2.6967 -2.0705 C.2 1 noname 0.1041 17 C12 5.6828 2.5207 -5.2481 C.2 1 noname 0.0384 18 C13 5.0604 2.8278 -2.8331 C.2 1 noname 0.1077 19 C14 2.0354 0.2880 -14.0161 C.2 1 noname 0.0190 20 C15 4.0447 0.8197 -12.6580 C.2 1 noname -0.0182 21 N4 4.1217 2.9034 -1.8524 N.2 1 noname -0.2059 22 N5 1.8409 2.8203 -1.0820 N.3 1 noname -0.0527 23 O2 5.8882 1.5319 -5.9846 O.2 1 noname -0.2883 24 N6 6.4331 3.7872 -5.3691 N.3 1 noname -0.0608 25 O3 6.3710 2.9781 -2.4193 O.3 1 noname -0.2253 26 N7 2.8740 0.2527 -15.0935 N.2 1 noname -0.2576 27 C16 4.9000 0.7776 -13.7806 C.2 1 noname -0.0260 28 C17 0.5457 3.4160 -1.4480 C.3 1 noname 0.0325 29 C18 2.1646 2.3731 0.2788 C.3 1 noname 0.0325 30 C19 7.5581 3.8460 -4.4147 C.3 1 noname 0.0353 31 C20 6.1146 4.8127 -6.2828 C.3 1 noname 0.0034 32 C21 7.0906 4.1034 -2.9629 C.3 1 noname 0.0843 33 C22 4.2279 0.4706 -15.0114 C.2 1 noname 0.0251 34 C23 -0.3279 3.7967 -0.1994 C.3 1 noname 0.0713 35 C24 1.1054 2.8468 1.3421 C.3 1 noname 0.0713 36 C25 5.1343 5.7901 -5.6310 C.3 1 noname -0.0519 37 C26 8.3046 4.4061 -2.0823 C.3 1 noname -0.0342 38 C27 6.1094 5.2764 -3.0130 C.3 1 noname -0.0342 39 N8 4.9212 0.2641 -16.1708 N.3 1 noname -0.0984 40 O4 0.5549 4.1131 0.9041 O.3 1 noname -0.3721 41 C28 -1.1150 2.5996 0.3631 C.3 1 noname -0.0229 42 C29 -0.1522 1.9563 1.3841 C.3 1 noname -0.0229 43 C30 5.2988 1.3548 -17.0705 C.3 1 noname 0.0173 44 C31 5.1187 -1.1297 -16.5524 C.3 1 noname 0.0173 45 C32 5.0293 1.0176 -18.5813 C.3 1 noname 0.0112 46 C33 4.3329 -1.3964 -17.8804 C.3 1 noname 0.0112 47 N9 4.2970 -0.2638 -18.8628 N.3 1 noname -0.3037 48 C34 4.6686 -0.7564 -20.1882 C.3 1 noname -0.0132 49 H1 0.8528 3.0979 -5.3870 H 1 noname 0.0660 50 H2 0.1561 0.7197 -9.5415 H 1 noname 0.1386 51 H3 3.3032 -0.2152 -8.3237 H 1 noname 0.0640 52 H4 4.2339 0.3803 -6.0934 H 1 noname 0.0630 53 H5 0.8454 0.1527 -11.9174 H 1 noname 0.1385 54 H6 0.9693 0.1003 -14.1436 H 1 noname 0.0857 55 H7 4.4856 1.0452 -11.6870 H 1 noname 0.0641 56 H8 5.9714 0.9634 -13.7047 H 1 noname 0.0656 57 H9 0.8008 4.3444 -1.9589 H 1 noname 0.0462 58 H10 0.0176 2.6268 -1.9831 H 1 noname 0.0462 59 H11 2.1153 1.2852 0.2331 H 1 noname 0.0462 60 H12 3.1070 2.8664 0.5167 H 1 noname 0.0462 61 H13 8.0029 2.8511 -4.4342 H 1 noname 0.0465 62 H14 8.1464 4.7120 -4.7180 H 1 noname 0.0465 63 H15 7.0514 5.3402 -6.4625 H 1 noname 0.0433 64 H16 5.6020 4.3162 -7.1067 H 1 noname 0.0433 65 H17 -0.9702 4.6328 -0.4761 H 1 noname 0.0616 66 H18 1.6023 2.9117 2.3101 H 1 noname 0.0616 67 H19 5.2116 5.7131 -4.5465 H 1 noname 0.0243 68 H20 5.3749 6.8070 -5.9411 H 1 noname 0.0243 69 H21 4.1182 5.5465 -5.9411 H 1 noname 0.0243 70 H22 8.0190 4.3349 -1.0328 H 1 noname 0.0260 71 H23 9.0951 3.6860 -2.2934 H 1 noname 0.0260 72 H24 8.6645 5.4131 -2.2934 H 1 noname 0.0260 73 H25 5.8548 5.5807 -1.9978 H 1 noname 0.0260 74 H26 6.5699 6.1130 -3.5385 H 1 noname 0.0260 75 H27 5.2046 4.9710 -3.5385 H 1 noname 0.0260 76 H28 -1.9718 2.9915 0.9111 H 1 noname 0.0294 77 H29 -1.2664 1.8886 -0.4490 H 1 noname 0.0294 78 H30 0.1241 0.9712 1.0080 H 1 noname 0.0294 79 H31 -0.5987 2.0564 2.3734 H 1 noname 0.0294 80 H32 4.6397 2.1792 -16.7984 H 1 noname 0.0448 81 H33 6.3770 1.4555 -16.9467 H 1 noname 0.0448 82 H34 6.1836 -1.2318 -16.7612 H 1 noname 0.0448 83 H35 4.6593 -1.7216 -15.7608 H 1 noname 0.0448 84 H36 4.3623 1.7962 -18.9515 H 1 noname 0.0443 85 H37 6.0080 0.8752 -19.0394 H 1 noname 0.0443 86 H38 4.8715 -2.1898 -18.3987 H 1 noname 0.0443 87 H39 3.2914 -1.5419 -17.5939 H 1 noname 0.0443 88 H40 4.6675 -1.8464 -20.1842 H 1 noname 0.0394 89 H41 3.9507 -0.3950 -20.9245 H 1 noname 0.0394 90 H42 5.6646 -0.3950 -20.4440 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 27 56 1 63 28 57 1 64 28 58 1 65 29 59 1 66 29 60 1 67 30 61 1 68 30 62 1 69 31 63 1 70 31 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 36 68 1 75 36 69 1 76 37 70 1 77 37 71 1 78 37 72 1 79 38 73 1 80 38 74 1 81 38 75 1 82 41 76 1 83 41 77 1 84 42 78 1 85 42 79 1 86 43 80 1 87 43 81 1 88 44 82 1 89 44 83 1 90 45 84 1 91 45 85 1 92 46 86 1 93 46 87 1 94 48 88 1 95 48 89 1 96 48 90 1 @SUBSTRUCTURE 1 noname 1