@MOLECULE 172212 59 62 1 SMALL USER_CHARGES @ATOM 1 F1 5.7438 -1.1606 2.5232 F 1 noname -0.1570 2 C1 4.4490 -1.0610 2.6022 C.2 1 noname 0.0637 3 C2 3.8145 -0.3634 3.6803 C.2 1 noname 0.0393 4 C3 3.5950 -1.6402 1.6212 C.2 1 noname 0.0195 5 C4 4.5626 0.4069 4.6936 C.2 1 noname 0.0311 6 C5 2.4042 -0.3037 3.8613 C.2 1 noname -0.0003 7 C6 2.1376 -1.5372 1.7094 C.2 1 noname -0.0104 8 O1 4.1510 0.4759 5.8719 O.2 1 noname -0.2914 9 N1 5.7980 1.0900 4.2928 N.3 1 noname -0.0634 10 C7 1.5814 -0.8918 2.8669 C.2 1 noname -0.0350 11 C8 1.2343 -2.0401 0.6549 C.2 1 noname -0.0052 12 C9 6.6445 1.5359 5.4189 C.3 1 noname 0.0189 13 C10 5.9632 1.8789 3.0376 C.3 1 noname 0.0189 14 C11 -0.1604 -2.4305 0.8229 C.2 1 noname 0.0144 15 C12 1.8129 -2.1368 -0.6545 C.2 1 noname -0.0206 16 C13 8.0435 1.0097 5.0153 C.3 1 noname 0.0113 17 C14 7.3593 1.4260 2.5163 C.3 1 noname 0.0113 18 C15 -0.9063 -2.3731 1.9120 C.1 1 noname -0.0194 19 C16 -0.8759 -2.9562 -0.2787 C.2 1 noname 0.0216 20 C17 1.0606 -2.6598 -1.7314 C.2 1 noname -0.0093 21 N2 8.4127 1.3345 3.5889 N.3 1 noname -0.3037 22 C18 -1.6292 -2.3319 2.8777 C.1 1 noname -0.0287 23 N3 -0.2315 -3.0482 -1.4807 N.2 1 noname -0.2584 24 C19 -2.2632 -3.3882 -0.1357 C.3 1 noname 0.0440 25 C20 9.4820 0.4410 3.1467 C.3 1 noname -0.0132 26 C21 -2.4109 -2.2811 3.9581 C.2 1 noname -0.0258 27 C22 -2.3736 -4.8733 -0.4866 C.3 1 noname -0.0597 28 C23 -1.9447 -1.6315 5.1437 C.2 1 noname 0.0129 29 C24 -3.7189 -2.8696 3.9691 C.2 1 noname -0.0244 30 N4 -2.7935 -1.6112 6.2367 N.2 1 noname -0.2633 31 C25 -4.5777 -2.8370 5.1078 C.2 1 noname -0.0315 32 C26 -4.0518 -2.1749 6.2530 C.2 1 noname 0.0172 33 N5 -4.7928 -2.0980 7.3668 N.3 1 noname -0.1209 34 H1 4.0633 -2.1697 0.7915 H 1 noname 0.0660 35 H2 1.9671 0.1783 4.7358 H 1 noname 0.0631 36 H3 0.4999 -0.8468 2.9947 H 1 noname 0.0629 37 H4 6.6601 2.6258 5.4070 H 1 noname 0.0449 38 H5 6.3113 1.0054 6.3108 H 1 noname 0.0449 39 H6 5.2007 1.5407 2.3359 H 1 noname 0.0449 40 H7 6.0182 2.9310 3.3173 H 1 noname 0.0449 41 H8 2.8369 -1.8088 -0.8334 H 1 noname 0.0645 42 H9 8.7647 1.5461 5.6319 H 1 noname 0.0443 43 H10 7.9892 -0.0780 5.0614 H 1 noname 0.0443 44 H11 7.2362 0.4068 2.1499 H 1 noname 0.0443 45 H12 7.7060 2.2093 1.8422 H 1 noname 0.0443 46 H13 1.4693 -2.7618 -2.7367 H 1 noname 0.0839 47 H14 -2.5029 -3.2811 0.9222 H 1 noname 0.0329 48 H15 -2.8292 -2.8307 -0.8820 H 1 noname 0.0329 49 H16 9.9863 0.0196 4.0164 H 1 noname 0.0394 50 H17 9.0579 -0.3644 2.5471 H 1 noname 0.0394 51 H18 10.1992 1.0015 2.5471 H 1 noname 0.0394 52 H19 -2.4173 -5.4610 0.4304 H 1 noname 0.0234 53 H20 -3.2786 -5.0425 -1.0700 H 1 noname 0.0234 54 H21 -1.5035 -5.1745 -1.0700 H 1 noname 0.0234 55 H22 -0.9634 -1.1620 5.2127 H 1 noname 0.0853 56 H23 -4.0780 -3.3662 3.0676 H 1 noname 0.0637 57 H24 -5.5700 -3.2880 5.1031 H 1 noname 0.0656 58 H25 -4.3439 -2.0691 8.2710 H 1 noname 0.1257 59 H26 -5.8003 -2.0691 7.3020 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 4 34 1 38 6 35 1 39 10 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 20 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 31 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1