@MOLECULE 50316260 78 82 1 SMALL USER_CHARGES @ATOM 1 F1 15.2685 -5.5431 2.5071 F 1 noname -0.2495 2 C1 14.4854 -6.3547 1.7276 C.3 1 noname 0.1024 3 C2 13.0582 -5.8046 1.6916 C.3 1 noname 0.0325 4 N1 12.2528 -6.6393 0.8899 N.3 1 noname -0.0567 5 C3 10.9563 -6.3504 0.7132 C.2 1 noname 0.0389 6 O1 10.2423 -7.0904 0.0025 O.2 1 noname -0.2745 7 N2 10.4252 -5.2683 1.2984 N.3 1 noname -0.1342 8 C4 9.1287 -4.9794 1.1218 C.2 1 noname -0.0033 9 C5 8.2149 -6.0592 0.9051 C.2 1 noname -0.0222 10 C6 8.7273 -3.6083 1.1591 C.2 1 noname -0.0222 11 C7 6.8349 -5.7481 0.7131 C.2 1 noname -0.0118 12 C8 7.3439 -3.3149 0.9652 C.2 1 noname -0.0118 13 C9 6.3970 -4.3762 0.7374 C.2 1 noname -0.0184 14 C10 5.0152 -4.0732 0.5396 C.2 1 noname 0.0746 15 N3 4.6344 -2.7722 0.5238 N.2 1 noname -0.2583 16 N4 4.0407 -5.0159 0.3914 N.2 1 noname -0.2427 17 C11 3.3521 -2.3341 0.4110 C.2 1 noname 0.0576 18 C12 2.7388 -4.6354 0.2569 C.2 1 noname 0.1132 19 N5 3.1563 -1.0232 0.5380 N.3 1 noname -0.0868 20 C13 2.3558 -3.3088 0.2742 C.2 1 noname -0.0167 21 N6 1.6119 -5.3325 0.1206 N.3 1 noname 0.0477 22 C14 3.1157 -0.2012 -0.6536 C.3 1 noname 0.0281 23 C15 3.2451 -0.5186 1.8884 C.3 1 noname 0.0281 24 C16 0.9690 -3.2323 0.1824 C.2 1 noname 0.0335 25 N7 0.6007 -4.5149 0.1084 N.2 1 noname -0.2883 26 C17 1.5884 -6.7395 -0.0530 C.3 1 noname 0.0498 27 C18 3.8277 1.1627 -0.4089 C.3 1 noname 0.0599 28 C19 4.5361 0.3460 1.9141 C.3 1 noname 0.0599 29 C20 1.7447 -7.4823 1.3089 C.3 1 noname -0.0190 30 C21 0.4219 -7.1085 -1.0058 C.3 1 noname -0.0190 31 O2 4.7624 1.1678 0.7200 O.3 1 noname -0.3786 32 C22 0.8169 -8.7295 1.4178 C.3 1 noname 0.0099 33 C23 -0.8118 -7.5277 -0.1729 C.3 1 noname 0.0099 34 N8 -0.5570 -8.5731 0.8566 N.3 1 noname -0.0280 35 C24 -1.5526 -9.3662 1.2754 C.2 1 noname 0.0526 36 O3 -2.7013 -9.2304 0.8016 O.2 1 noname -0.2515 37 O4 -1.3149 -10.3120 2.2090 O.3 1 noname -0.1960 38 C25 -2.3699 -11.1525 2.6527 C.3 1 noname 0.0710 39 C26 -1.8369 -12.1283 3.7037 C.3 1 noname -0.0357 40 C27 -3.4794 -10.2969 3.2674 C.3 1 noname -0.0357 41 C28 -2.9302 -11.9379 1.4652 C.3 1 noname -0.0357 42 H1 14.9130 -6.2790 0.7279 H 1 noname 0.0637 43 H2 14.4757 -7.3141 2.2450 H 1 noname 0.0637 44 H3 12.6402 -5.8782 2.6955 H 1 noname 0.0460 45 H4 13.0775 -4.8431 1.1784 H 1 noname 0.0460 46 H5 12.6132 -7.4638 0.4312 H 1 noname 0.1324 47 H6 11.0021 -4.6704 1.8727 H 1 noname 0.1384 48 H7 8.5613 -7.0925 0.8868 H 1 noname 0.0639 49 H8 9.4523 -2.8126 1.3298 H 1 noname 0.0639 50 H9 6.1193 -6.5537 0.5488 H 1 noname 0.0630 51 H10 7.0096 -2.2777 0.9910 H 1 noname 0.0630 52 H11 3.6932 -0.7492 -1.3982 H 1 noname 0.0459 53 H12 2.0585 0.0013 -0.8249 H 1 noname 0.0459 54 H13 2.3830 0.1324 2.0337 H 1 noname 0.0459 55 H14 3.3891 -1.3847 2.5345 H 1 noname 0.0459 56 H15 0.3154 -2.3601 0.1710 H 1 noname 0.0865 57 H16 2.4973 -7.0113 -0.5898 H 1 noname 0.0528 58 H17 4.4527 1.3540 -1.2811 H 1 noname 0.0580 59 H18 3.0542 1.8766 -0.1255 H 1 noname 0.0580 60 H19 4.4122 1.0686 2.7206 H 1 noname 0.0580 61 H20 5.3766 -0.3479 1.9284 H 1 noname 0.0580 62 H21 2.7661 -7.8621 1.3315 H 1 noname 0.0299 63 H22 1.4054 -6.7850 2.0750 H 1 noname 0.0299 64 H23 0.1473 -6.1967 -1.5361 H 1 noname 0.0299 65 H24 0.7376 -7.9898 -1.5642 H 1 noname 0.0299 66 H25 1.2755 -9.5049 0.8041 H 1 noname 0.0437 67 H26 0.6588 -8.8997 2.4827 H 1 noname 0.0437 68 H27 -1.1115 -6.6462 0.3940 H 1 noname 0.0437 69 H28 -1.5094 -7.9895 -0.8715 H 1 noname 0.0437 70 H29 -2.0487 -11.7406 4.7001 H 1 noname 0.0259 71 H30 -2.3221 -13.0965 3.5798 H 1 noname 0.0259 72 H31 -0.7600 -12.2432 3.5798 H 1 noname 0.0259 73 H32 -3.4160 -10.3459 4.3545 H 1 noname 0.0259 74 H33 -3.3629 -9.2629 2.9429 H 1 noname 0.0259 75 H34 -4.4499 -10.6725 2.9429 H 1 noname 0.0259 76 H35 -2.8381 -13.0063 1.6603 H 1 noname 0.0259 77 H36 -3.9807 -11.6834 1.3244 H 1 noname 0.0259 78 H37 -2.3709 -11.6834 0.5649 H 1 noname 0.0259 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 20 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 25 2 31 26 29 1 32 26 30 1 33 27 31 1 34 28 31 1 35 29 32 1 36 30 33 1 37 32 34 1 38 33 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 37 38 1 43 38 39 1 44 38 40 1 45 38 41 1 46 2 42 1 47 2 43 1 48 3 44 1 49 3 45 1 50 4 46 1 51 7 47 1 52 9 48 1 53 10 49 1 54 11 50 1 55 12 51 1 56 22 52 1 57 22 53 1 58 23 54 1 59 23 55 1 60 24 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 28 60 1 65 28 61 1 66 29 62 1 67 29 63 1 68 30 64 1 69 30 65 1 70 32 66 1 71 32 67 1 72 33 68 1 73 33 69 1 74 39 70 1 75 39 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 80 41 76 1 81 41 77 1 82 41 78 1 @SUBSTRUCTURE 1 noname 1