@MOLECULE 116021 60 63 1 SMALL USER_CHARGES @ATOM 1 F1 4.0493 1.2184 -0.7960 F 1 noname -0.1568 2 C1 4.3464 1.6976 0.3765 C.2 1 noname 0.0675 3 C2 4.0202 3.0361 0.7297 C.2 1 noname 0.0465 4 C3 5.0036 0.9084 1.3432 C.2 1 noname 0.0321 5 C4 3.2554 3.6930 -0.3375 C.2 1 noname 0.0318 6 C5 4.3846 3.6406 1.9806 C.2 1 noname 0.0036 7 C6 5.3393 1.4316 2.6371 C.2 1 noname -0.0001 8 O1 3.2415 3.2353 -1.5006 O.2 1 noname -0.2914 9 N1 2.5061 4.9098 0.0120 N.3 1 noname -0.0650 10 C7 5.0533 2.8195 2.9356 C.2 1 noname -0.0217 11 C8 5.9434 0.5489 3.6222 C.2 1 noname 0.0476 12 C9 2.0772 5.6399 -1.1925 C.3 1 noname 0.0215 13 C10 2.2334 5.3240 1.3320 C.3 1 noname -0.0051 14 N2 6.2054 1.1202 4.8541 N.2 1 noname -0.2222 15 C11 6.2918 -0.8466 3.4409 C.2 1 noname 0.0406 16 C12 0.8721 6.4934 -0.7012 C.3 1 noname -0.0133 17 C13 3.2377 6.3896 -1.9389 C.3 1 noname -0.0133 18 C14 6.7847 0.4562 5.8896 C.2 1 noname 0.0454 19 C15 6.1362 -1.6059 2.3833 C.1 1 noname -0.0101 20 C16 6.8940 -1.5132 4.5311 C.2 1 noname 0.0370 21 C17 0.9924 8.0342 -0.8680 C.3 1 noname 0.0482 22 C18 3.4779 7.8027 -1.3572 C.3 1 noname 0.0482 23 N3 7.1183 -0.8480 5.6973 N.2 1 noname -0.2309 24 C19 5.9906 -2.2828 1.4146 C.1 1 noname -0.0269 25 C20 7.2761 -2.9169 4.4069 C.3 1 noname 0.0467 26 O2 2.2748 8.6132 -1.2566 O.3 1 noname -0.3811 27 C21 5.8286 -2.9920 0.3601 C.2 1 noname -0.0258 28 C22 6.5278 -3.7438 5.4544 C.3 1 noname -0.0597 29 C23 5.6661 -2.3566 -0.9066 C.2 1 noname 0.0129 30 C24 5.8127 -4.4201 0.4624 C.2 1 noname -0.0243 31 N4 5.4964 -3.1650 -2.0082 N.2 1 noname -0.2633 32 C25 5.6347 -5.2338 -0.6981 C.2 1 noname -0.0315 33 C26 5.4769 -4.5521 -1.9393 C.2 1 noname 0.0173 34 N5 5.3064 -5.2632 -3.0622 N.3 1 noname -0.1209 35 H1 5.2557 -0.1206 1.0866 H 1 noname 0.0660 36 H2 4.1617 4.6853 2.1975 H 1 noname 0.0631 37 H3 5.3454 3.2521 3.8925 H 1 noname 0.0629 38 H4 1.7660 4.9326 -1.9613 H 1 noname 0.0473 39 H5 2.1020 4.4483 1.9677 H 1 noname 0.0399 40 H6 3.0652 5.9218 1.7044 H 1 noname 0.0399 41 H7 1.3221 5.9218 1.3442 H 1 noname 0.0399 42 H8 0.0365 6.2018 -1.3375 H 1 noname 0.0306 43 H9 0.8222 6.3258 0.3747 H 1 noname 0.0306 44 H10 4.1490 5.8249 -1.7422 H 1 noname 0.0306 45 H11 2.9006 6.5403 -2.9645 H 1 noname 0.0306 46 H12 6.9751 0.9523 6.8413 H 1 noname 0.1061 47 H13 0.3374 8.2983 -1.6983 H 1 noname 0.0566 48 H14 0.8166 8.4578 0.1209 H 1 noname 0.0566 49 H15 3.8074 7.6708 -0.3265 H 1 noname 0.0566 50 H16 4.1099 8.3360 -2.0673 H 1 noname 0.0566 51 H17 6.9277 -3.2366 3.4248 H 1 noname 0.0329 52 H18 8.3378 -2.9611 4.6496 H 1 noname 0.0329 53 H19 6.8221 -3.4185 6.4522 H 1 noname 0.0234 54 H20 5.4541 -3.6038 5.3286 H 1 noname 0.0234 55 H21 6.7739 -4.7981 5.3286 H 1 noname 0.0234 56 H22 5.6715 -1.2736 -1.0304 H 1 noname 0.0853 57 H23 5.9376 -4.8940 1.4360 H 1 noname 0.0637 58 H24 5.6201 -6.3221 -0.6394 H 1 noname 0.0656 59 H25 4.3773 -5.5312 -3.3540 H 1 noname 0.1257 60 H26 6.1068 -5.5312 -3.6167 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 12 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 22 1 23 18 23 2 24 19 24 3 25 20 25 1 26 20 23 1 27 21 26 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 13 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 25 51 1 55 25 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 32 58 1 62 34 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1