@MOLECULE 115862 69 73 1 SMALL USER_CHARGES @ATOM 1 F1 -3.1587 0.9317 0.1071 F 1 noname -0.1548 2 C1 -2.2805 1.2029 -0.8137 C.2 1 noname 0.0796 3 C2 -2.0242 2.5461 -1.2264 C.2 1 noname 0.0913 4 C3 -1.5377 0.1797 -1.4499 C.2 1 noname 0.0265 5 C4 -1.1075 2.9294 -2.2456 C.2 1 noname 0.0796 6 C5 -2.6801 3.6575 -0.5439 C.2 1 noname 0.0481 7 C6 -0.5735 0.5277 -2.4698 C.2 1 noname 0.0121 8 F2 -0.9497 4.1750 -2.5863 F 1 noname -0.1548 9 C7 -0.3774 1.8944 -2.8695 C.2 1 noname 0.0265 10 O1 -3.6539 4.2589 -1.0467 O.2 1 noname -0.2877 11 N1 -2.1212 4.0360 0.7907 N.3 1 noname -0.0604 12 C8 0.2270 -0.4897 -3.1155 C.2 1 noname 0.0478 13 C9 -2.7457 5.3184 1.2165 C.3 1 noname 0.0190 14 C10 -0.6287 3.9307 1.0265 C.3 1 noname 0.0190 15 N2 1.4736 -0.0694 -3.5654 N.2 1 noname -0.2213 16 C11 -0.1420 -1.8658 -3.3461 C.2 1 noname 0.0415 17 C12 -2.0545 6.5575 0.5857 C.3 1 noname 0.0119 18 C13 0.1873 5.2498 0.8650 C.3 1 noname 0.0119 19 C14 2.3310 -0.8789 -4.2404 C.2 1 noname 0.0456 20 C15 -1.2533 -2.4737 -2.9854 C.1 1 noname -0.0100 21 C16 0.7699 -2.6907 -4.0593 C.2 1 noname 0.0371 22 N3 -0.5781 6.4261 0.3236 N.3 1 noname -0.2975 23 N4 1.9558 -2.1699 -4.4816 N.2 1 noname -0.2300 24 C17 -2.2530 -3.0551 -2.6690 C.1 1 noname -0.0269 25 C18 0.4382 -4.0851 -4.3372 C.3 1 noname 0.0467 26 C19 0.2025 7.6877 0.4989 C.3 1 noname 0.0141 27 C20 -3.3309 -3.7089 -2.3370 C.2 1 noname -0.0258 28 C21 1.4870 -4.9963 -3.6963 C.3 1 noname -0.0597 29 C22 -0.1015 8.7776 -0.5796 C.3 1 noname -0.0138 30 C23 0.2803 8.2754 1.9517 C.3 1 noname -0.0138 31 C24 -4.5058 -2.9900 -1.9752 C.2 1 noname 0.0129 32 C25 -3.3870 -5.1323 -2.3177 C.2 1 noname -0.0243 33 C26 0.8243 10.0159 -0.3742 C.3 1 noname 0.0482 34 C27 1.2380 9.5011 1.9598 C.3 1 noname 0.0482 35 N5 -5.6366 -3.7021 -1.6217 N.2 1 noname -0.2633 36 C28 -4.5621 -5.8610 -1.9503 C.2 1 noname -0.0315 37 O2 0.7996 10.4966 0.9991 O.3 1 noname -0.3811 38 C29 -5.7022 -5.0757 -1.5972 C.2 1 noname 0.0173 39 N6 -6.8428 -5.6813 -1.2397 N.3 1 noname -0.1209 40 H1 -1.7053 -0.8575 -1.1596 H 1 noname 0.0660 41 H2 0.3337 2.1491 -3.6554 H 1 noname 0.0660 42 H3 -3.7618 5.2883 0.8231 H 1 noname 0.0449 43 H4 -2.5793 5.3765 2.2922 H 1 noname 0.0449 44 H5 -0.5330 3.6463 2.0744 H 1 noname 0.0449 45 H6 -0.2712 3.2603 0.2450 H 1 noname 0.0449 46 H7 -2.5014 6.6811 -0.4007 H 1 noname 0.0444 47 H8 -2.1352 7.3550 1.3244 H 1 noname 0.0444 48 H9 0.4813 5.5498 1.8708 H 1 noname 0.0444 49 H10 0.9491 5.0450 0.1128 H 1 noname 0.0444 50 H11 3.2958 -0.5021 -4.5800 H 1 noname 0.1061 51 H12 -0.5114 -4.2729 -3.8361 H 1 noname 0.0329 52 H13 0.5166 -4.2023 -5.4180 H 1 noname 0.0329 53 H14 1.1935 7.2780 0.3031 H 1 noname 0.0468 54 H15 1.4111 -4.9303 -2.6109 H 1 noname 0.0234 55 H16 1.3148 -6.0257 -4.0107 H 1 noname 0.0234 56 H17 2.4822 -4.6820 -4.0107 H 1 noname 0.0234 57 H18 0.1666 8.3459 -1.5439 H 1 noname 0.0306 58 H19 -1.1210 9.1188 -0.3998 H 1 noname 0.0306 59 H20 -0.7127 8.6530 2.1957 H 1 noname 0.0306 60 H21 0.7428 7.5132 2.5789 H 1 noname 0.0306 61 H22 -4.5393 -1.9005 -1.9690 H 1 noname 0.0853 62 H23 -2.4917 -5.6882 -2.5961 H 1 noname 0.0637 63 H24 1.8507 9.6879 -0.5383 H 1 noname 0.0566 64 H25 0.4125 10.8340 -0.9653 H 1 noname 0.0566 65 H26 1.1523 9.9835 2.9334 H 1 noname 0.0566 66 H27 2.2112 9.1649 1.6019 H 1 noname 0.0566 67 H28 -4.5873 -6.9507 -1.9401 H 1 noname 0.0656 68 H29 -7.6828 -5.1370 -1.1050 H 1 noname 0.1257 69 H30 -6.8624 -6.6821 -1.1050 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 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 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 36 2 39 33 37 1 40 34 37 1 41 35 38 2 42 36 38 1 43 38 39 1 44 4 40 1 45 9 41 1 46 13 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 18 49 1 54 19 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 36 67 1 72 39 68 1 73 39 69 1 @SUBSTRUCTURE 1 noname 1