@MOLECULE 172292 62 65 1 SMALL USER_CHARGES @ATOM 1 F1 5.7659 -1.1598 2.5402 F 1 noname -0.1570 2 C1 4.4712 -1.0776 2.6382 C.2 1 noname 0.0637 3 C2 3.8432 -0.3871 3.7246 C.2 1 noname 0.0393 4 C3 3.6109 -1.6699 1.6705 C.2 1 noname 0.0195 5 C4 4.5955 0.3947 4.7258 C.2 1 noname 0.0311 6 C5 2.4350 -0.3463 3.9262 C.2 1 noname -0.0003 7 C6 2.1536 -1.5865 1.7800 C.2 1 noname -0.0104 8 O1 4.2003 0.4598 5.9099 O.2 1 noname -0.2914 9 N1 5.8155 1.0939 4.3060 N.3 1 noname -0.0634 10 C7 1.6057 -0.9469 2.9447 C.2 1 noname -0.0350 11 C8 1.2418 -2.1031 0.7394 C.2 1 noname -0.0056 12 C9 6.6724 1.5529 5.4190 C.3 1 noname 0.0189 13 C10 5.9516 1.8831 3.0475 C.3 1 noname 0.0189 14 C11 -0.1448 -2.5121 0.9285 C.2 1 noname 0.0128 15 C12 1.8025 -2.1939 -0.5782 C.2 1 noname -0.0214 16 C13 8.0722 1.0451 4.9956 C.3 1 noname 0.0113 17 C14 7.3459 1.4484 2.5063 C.3 1 noname 0.0113 18 C15 -0.8754 -2.4632 2.0283 C.1 1 noname -0.0197 19 C16 -0.8692 -3.0491 -0.1619 C.2 1 noname 0.0203 20 C17 1.0416 -2.7286 -1.6432 C.2 1 noname -0.0096 21 N2 8.4160 1.3727 3.5635 N.3 1 noname -0.3037 22 C18 -1.5845 -2.4304 3.0045 C.1 1 noname -0.0299 23 N3 -0.2413 -3.1341 -1.3731 N.2 1 noname -0.2600 24 C19 -2.2482 -3.4996 0.0020 C.3 1 noname 0.0381 25 C20 9.4908 0.4931 3.1068 C.3 1 noname -0.0132 26 C21 -2.3509 -2.3886 4.0961 C.2 1 noname -0.0346 27 C22 -1.8762 -1.7310 5.2739 C.2 1 noname 0.0150 28 C23 -3.6505 -2.9948 4.1271 C.2 1 noname -0.0275 29 N4 -2.7091 -1.7206 6.3793 N.2 1 noname -0.2728 30 C24 -0.5626 -1.0947 5.3091 C.3 1 noname 0.0442 31 C25 -4.4929 -2.9721 5.2782 C.2 1 noname -0.0435 32 C26 -3.9592 -2.3012 6.4147 C.2 1 noname 0.0144 33 C27 -0.7260 0.3960 5.6125 C.3 1 noname -0.0597 34 N5 -4.6849 -2.2328 7.5392 N.3 1 noname -0.1209 35 H1 4.0741 -2.1942 0.8347 H 1 noname 0.0660 36 H2 2.0042 0.1310 4.8064 H 1 noname 0.0631 37 H3 0.5257 -0.9165 3.0883 H 1 noname 0.0629 38 H4 6.6729 2.6428 5.4055 H 1 noname 0.0449 39 H5 6.3594 1.0192 6.3164 H 1 noname 0.0449 40 H6 5.1835 1.5335 2.3576 H 1 noname 0.0449 41 H7 5.9964 2.9363 3.3250 H 1 noname 0.0449 42 H8 2.8192 -1.8523 -0.7725 H 1 noname 0.0645 43 H9 8.7951 1.5921 5.6008 H 1 noname 0.0443 44 H10 8.0334 -0.0432 5.0439 H 1 noname 0.0443 45 H11 7.2312 0.4271 2.1431 H 1 noname 0.0443 46 H12 7.6721 2.2353 1.8263 H 1 noname 0.0443 47 H13 1.4369 -2.8265 -2.6543 H 1 noname 0.0839 48 H14 -2.4817 -3.5759 1.0640 H 1 noname 0.0296 49 H15 -2.9226 -2.7837 -0.4678 H 1 noname 0.0296 50 H16 -2.3698 -4.4756 -0.4678 H 1 noname 0.0296 51 H17 10.0063 0.0712 3.9696 H 1 noname 0.0394 52 H18 9.0700 -0.3126 2.5052 H 1 noname 0.0394 53 H19 10.1974 1.0649 2.5052 H 1 noname 0.0394 54 H20 -4.0160 -3.4975 3.2316 H 1 noname 0.0637 55 H21 -0.0335 -1.5455 6.1487 H 1 noname 0.0329 56 H22 -0.1597 -1.1830 4.3001 H 1 noname 0.0329 57 H23 -5.4789 -3.4365 5.2887 H 1 noname 0.0656 58 H24 -0.7426 0.5474 6.6918 H 1 noname 0.0234 59 H25 0.1088 0.9482 5.1810 H 1 noname 0.0234 60 H26 -1.6606 0.7543 5.1810 H 1 noname 0.0234 61 H27 -4.2234 -2.2070 8.4372 H 1 noname 0.1257 62 H28 -5.6933 -2.2070 7.4887 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 26 27 2 30 26 28 1 31 27 29 1 32 27 30 1 33 28 31 2 34 29 32 2 35 30 33 1 36 31 32 1 37 32 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 28 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 33 58 1 62 33 59 1 63 33 60 1 64 34 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1