@MOLECULE 50315215 55 60 1 SMALL USER_CHARGES @ATOM 1 F1 5.9754 2.4090 -6.7802 F 1 noname -0.2016 2 C1 5.8631 3.6220 -6.1511 C.3 1 noname 0.2937 3 F2 5.7320 3.4260 -4.8005 F 1 noname -0.2016 4 C2 4.6881 4.3257 -6.6571 C.2 1 noname 0.0160 5 N1 3.4274 3.8664 -6.5762 N.2 1 noname -0.2014 6 N2 4.7175 5.5376 -7.2761 N.3 1 noname 0.0181 7 C3 2.6472 4.7909 -7.1471 C.2 1 noname 0.0196 8 C4 5.8313 6.2592 -7.5834 C.2 1 noname 0.1036 9 C5 3.4453 5.8609 -7.6025 C.2 1 noname -0.0346 10 C6 1.2329 4.7785 -7.3105 C.2 1 noname -0.0092 11 N3 5.7202 7.5410 -8.0573 N.2 1 noname -0.2427 12 N4 7.0626 5.6879 -7.5563 N.2 1 noname -0.2427 13 C7 2.8712 6.9893 -8.2781 C.2 1 noname -0.0278 14 C8 0.6601 5.9062 -7.9709 C.2 1 noname -0.0437 15 C9 6.7709 8.2415 -8.5632 C.2 1 noname 0.0950 16 C10 8.1194 6.3762 -8.0382 C.2 1 noname 0.0950 17 C11 1.4590 6.9919 -8.4511 C.2 1 noname -0.0465 18 N5 7.9508 7.6090 -8.5242 N.2 1 noname -0.2491 19 N6 6.7621 9.4563 -9.2037 N.3 1 noname -0.0529 20 N7 9.3507 5.8694 -8.1267 N.3 1 noname -0.0533 21 C12 5.5513 9.7870 -9.9475 C.3 1 noname 0.0325 22 C13 7.9862 10.2849 -9.2269 C.3 1 noname 0.0325 23 C14 10.0214 5.4233 -6.9330 C.3 1 noname 0.0296 24 C15 10.0189 5.9729 -9.4006 C.3 1 noname 0.0296 25 C16 5.7750 10.9566 -10.9634 C.3 1 noname 0.0713 26 C17 7.9488 11.4003 -10.3233 C.3 1 noname 0.0713 27 C18 11.5562 5.7924 -6.9695 C.3 1 noname 0.0600 28 C19 11.2039 6.9691 -9.1656 C.3 1 noname 0.0600 29 O1 7.1473 10.9289 -11.4353 O.3 1 noname -0.3721 30 C20 5.6974 12.3303 -10.2708 C.3 1 noname -0.0229 31 C21 7.1545 12.6363 -9.8613 C.3 1 noname -0.0229 32 O2 11.9942 6.8046 -7.9434 O.3 1 noname -0.3786 33 H1 6.7904 4.1700 -6.3186 H 1 noname 0.1122 34 H2 0.6221 3.9510 -6.9496 H 1 noname 0.0645 35 H3 3.4840 7.8125 -8.6456 H 1 noname 0.0643 36 H4 -0.4201 5.9392 -8.1127 H 1 noname 0.0623 37 H5 0.9848 7.8334 -8.9563 H 1 noname 0.0623 38 H6 5.3258 8.8910 -10.5259 H 1 noname 0.0462 39 H7 4.8482 10.1399 -9.1931 H 1 noname 0.0462 40 H8 8.0039 10.7874 -8.2598 H 1 noname 0.0462 41 H9 8.7866 9.5964 -9.4980 H 1 noname 0.0462 42 H10 9.5571 5.9900 -6.1259 H 1 noname 0.0459 43 H11 9.9349 4.3370 -6.9560 H 1 noname 0.0459 44 H12 10.4252 4.9845 -9.6152 H 1 noname 0.0459 45 H13 9.3043 6.4289 -10.0858 H 1 noname 0.0459 46 H14 5.0655 10.8398 -11.7826 H 1 noname 0.0616 47 H15 8.9729 11.6308 -10.6168 H 1 noname 0.0616 48 H16 11.7865 6.2494 -6.0071 H 1 noname 0.0580 49 H17 12.0826 4.8916 -7.2850 H 1 noname 0.0580 50 H18 11.9236 6.7849 -9.9633 H 1 noname 0.0580 51 H19 10.7576 7.9570 -9.0517 H 1 noname 0.0580 52 H20 5.3987 13.0646 -11.0189 H 1 noname 0.0294 53 H21 5.1115 12.2116 -9.3593 H 1 noname 0.0294 54 H22 7.1961 12.6717 -8.7727 H 1 noname 0.0294 55 H23 7.4949 13.4898 -10.4477 H 1 noname 0.0294 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 9 2 11 8 11 2 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 12 16 2 17 13 17 2 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 16 18 1 23 19 21 1 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 32 1 37 30 31 1 38 2 33 1 39 10 34 1 40 13 35 1 41 14 36 1 42 17 37 1 43 21 38 1 44 21 39 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 49 24 44 1 50 24 45 1 51 25 46 1 52 26 47 1 53 27 48 1 54 27 49 1 55 28 50 1 56 28 51 1 57 30 52 1 58 30 53 1 59 31 54 1 60 31 55 1 @SUBSTRUCTURE 1 noname 1