@MOLECULE 116194 61 64 1 SMALL USER_CHARGES @ATOM 1 F1 2.5210 0.7006 -1.0162 F 1 noname -0.1568 2 C1 1.4993 0.8342 -0.2219 C.2 1 noname 0.0676 3 C2 1.3670 1.9702 0.6332 C.2 1 noname 0.0466 4 C3 0.4693 -0.1455 -0.1703 C.2 1 noname 0.0321 5 C4 2.3206 3.0876 0.5148 C.2 1 noname 0.0330 6 C5 0.2885 2.1672 1.5466 C.2 1 noname 0.0037 7 C6 -0.6511 0.0078 0.7178 C.2 1 noname 0.0000 8 O1 3.3052 3.1841 1.2788 O.2 1 noname -0.2911 9 N1 2.0656 4.1008 -0.5534 N.3 1 noname -0.0613 10 C7 -0.7302 1.1789 1.5754 C.2 1 noname -0.0216 11 C8 -1.7025 -0.9874 0.7804 C.2 1 noname 0.0476 12 C9 2.9330 5.2961 -0.2942 C.3 1 noname 0.0274 13 C10 0.6254 4.3344 -0.9945 C.3 1 noname 0.0192 14 N2 -2.9282 -0.5018 1.1739 N.2 1 noname -0.2222 15 C11 -1.5789 -2.3993 0.5084 C.2 1 noname 0.0406 16 C12 2.2077 6.4039 0.5423 C.3 1 noname 0.0138 17 C13 3.3854 5.9231 -1.6293 C.3 1 noname -0.0478 18 C14 0.0318 5.7202 -0.6167 C.3 1 noname 0.0113 19 C15 -4.0406 -1.2670 1.3643 C.2 1 noname 0.0454 20 C16 -0.5120 -3.0777 0.1122 C.1 1 noname -0.0101 21 C17 -2.7380 -3.1709 0.7157 C.2 1 noname 0.0370 22 N3 0.7108 6.3211 0.5619 N.3 1 noname -0.3034 23 N4 -3.9042 -2.6036 1.1302 N.2 1 noname -0.2309 24 C18 0.4380 -3.7263 -0.2534 C.1 1 noname -0.0269 25 C19 -2.6883 -4.6111 0.4812 C.3 1 noname 0.0467 26 C20 0.1527 7.6471 0.8222 C.3 1 noname -0.0132 27 C21 1.4972 -4.4262 -0.6580 C.2 1 noname -0.0258 28 C22 -3.0313 -5.3507 1.7759 C.3 1 noname -0.0597 29 C23 2.6893 -3.7490 -1.0648 C.2 1 noname 0.0129 30 C24 1.4762 -5.8609 -0.6947 C.2 1 noname -0.0243 31 N5 3.7588 -4.5235 -1.4727 N.2 1 noname -0.2633 32 C25 2.5924 -6.6402 -1.1195 C.2 1 noname -0.0315 33 C26 3.7455 -5.9040 -1.5106 C.2 1 noname 0.0173 34 N6 4.8377 -6.5616 -1.9231 N.3 1 noname -0.1209 35 H1 0.5390 -1.0205 -0.8164 H 1 noname 0.0660 36 H2 0.2445 3.0401 2.1979 H 1 noname 0.0631 37 H3 -1.5713 1.3190 2.2544 H 1 noname 0.0629 38 H4 3.7777 4.8966 0.2671 H 1 noname 0.0482 39 H5 0.6536 4.3084 -2.0838 H 1 noname 0.0449 40 H6 0.0371 3.5981 -0.4468 H 1 noname 0.0449 41 H7 2.5051 6.2489 1.5795 H 1 noname 0.0446 42 H8 2.4241 7.3515 0.0491 H 1 noname 0.0446 43 H9 3.6259 5.1318 -2.3393 H 1 noname 0.0247 44 H10 2.5820 6.5402 -2.0315 H 1 noname 0.0247 45 H11 4.2678 6.5402 -1.4604 H 1 noname 0.0247 46 H12 0.2435 6.3943 -1.4467 H 1 noname 0.0443 47 H13 -0.9977 5.5504 -0.3014 H 1 noname 0.0443 48 H14 -4.9876 -0.8338 1.6861 H 1 noname 0.1061 49 H15 -3.4779 -4.8248 -0.2392 H 1 noname 0.0329 50 H16 -1.6510 -4.8394 0.2366 H 1 noname 0.0329 51 H17 0.0850 7.8080 1.8981 H 1 noname 0.0394 52 H18 0.7989 8.4062 0.3812 H 1 noname 0.0394 53 H19 -0.8417 7.7157 0.3812 H 1 noname 0.0394 54 H20 -2.9856 -6.4260 1.6031 H 1 noname 0.0234 55 H21 -2.3161 -5.0766 2.5514 H 1 noname 0.0234 56 H22 -4.0367 -5.0766 2.0955 H 1 noname 0.0234 57 H23 2.7811 -2.6628 -1.0640 H 1 noname 0.0853 58 H24 0.5706 -6.3828 -0.3856 H 1 noname 0.0637 59 H25 2.5659 -7.7296 -1.1436 H 1 noname 0.0656 60 H26 4.7981 -7.5588 -2.0785 H 1 noname 0.1257 61 H27 5.7005 -6.0602 -2.0785 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 12 9 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 13 18 1 19 14 19 1 20 15 20 1 21 15 21 2 22 16 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 32 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1