@MOLECULE 116027 61 64 1 SMALL USER_CHARGES @ATOM 1 F1 0.6086 2.5969 2.9771 F 1 noname -0.1548 2 C1 0.6445 3.7637 3.5516 C.2 1 noname 0.0791 3 C2 1.1367 4.9107 2.8766 C.2 1 noname 0.0911 4 C3 0.1956 3.9505 4.8768 C.2 1 noname 0.0264 5 C4 1.1821 6.2254 3.4551 C.2 1 noname 0.0791 6 C5 1.6564 4.6107 1.5370 C.2 1 noname 0.0440 7 C6 0.2159 5.2325 5.5312 C.2 1 noname 0.0117 8 F2 1.6397 7.2425 2.7852 F 1 noname -0.1548 9 C7 0.7070 6.3726 4.7895 C.2 1 noname 0.0264 10 O1 2.4036 3.6517 1.2465 O.2 1 noname -0.2892 11 N1 1.1593 5.6146 0.5973 N.3 1 noname -0.0721 12 C8 -0.2431 5.3843 6.9159 C.2 1 noname 0.0478 13 C9 1.6622 5.4318 -0.7575 C.3 1 noname 0.0059 14 N2 -0.2014 6.6581 7.4557 N.2 1 noname -0.2213 15 C10 -0.7331 4.3324 7.7775 C.2 1 noname 0.0415 16 C11 1.3759 6.7537 -1.4489 C.3 1 noname -0.0259 17 C12 -0.5901 6.9670 8.7262 C.2 1 noname 0.0456 18 C13 -0.8412 3.0763 7.4502 C.1 1 noname -0.0100 19 C14 -1.1341 4.6650 9.0936 C.2 1 noname 0.0371 20 C15 1.4898 6.6365 -3.0026 C.3 1 noname -0.0365 21 C16 2.1709 7.9014 -0.7372 C.3 1 noname -0.0365 22 N3 -1.0488 5.9592 9.5158 N.2 1 noname -0.2301 23 C17 -0.8871 1.9573 7.0253 C.1 1 noname -0.0269 24 C18 -1.6356 3.6300 9.9929 C.3 1 noname 0.0467 25 C19 2.1205 7.9152 -3.6673 C.3 1 noname -0.0045 26 C20 3.4708 8.2751 -1.4998 C.3 1 noname -0.0045 27 C21 -0.8989 0.7842 6.4826 C.2 1 noname -0.0258 28 C22 -3.0653 3.9720 10.4172 C.3 1 noname -0.0597 29 N4 3.2872 8.5492 -2.9582 N.3 1 noname -0.3166 30 C23 0.2616 -0.0451 6.5551 C.2 1 noname 0.0129 31 C24 -2.0644 0.3100 5.8101 C.2 1 noname -0.0243 32 N5 0.1767 -1.2960 5.9821 N.2 1 noname -0.2633 33 C25 -2.1260 -0.9867 5.2257 C.2 1 noname -0.0315 34 C26 -0.9447 -1.7804 5.3458 C.2 1 noname 0.0173 35 N6 -0.9270 -3.0173 4.8307 N.3 1 noname -0.1209 36 H1 -0.1783 3.0775 5.4117 H 1 noname 0.0660 37 H2 0.7194 7.3626 5.2454 H 1 noname 0.0660 38 H3 0.5306 6.3608 0.8583 H 1 noname 0.1313 39 H4 2.7425 5.3061 -0.6859 H 1 noname 0.0435 40 H5 1.0533 4.6582 -1.2254 H 1 noname 0.0435 41 H6 0.3248 7.0100 -1.3166 H 1 noname 0.0317 42 H7 -0.5358 7.9896 9.0997 H 1 noname 0.1061 43 H8 2.1879 5.8208 -3.1905 H 1 noname 0.0283 44 H9 0.4667 6.5746 -3.3735 H 1 noname 0.0283 45 H10 1.5346 8.7856 -0.7761 H 1 noname 0.0283 46 H11 2.4910 7.5022 0.2252 H 1 noname 0.0283 47 H12 -1.6775 2.7146 9.4027 H 1 noname 0.0329 48 H13 -1.0080 3.6764 10.8829 H 1 noname 0.0329 49 H14 2.5332 7.5864 -4.6211 H 1 noname 0.0428 50 H15 1.3447 8.6806 -3.6439 H 1 noname 0.0428 51 H16 3.8128 9.2204 -1.0784 H 1 noname 0.0428 52 H17 4.1138 7.3959 -1.4593 H 1 noname 0.0428 53 H18 -3.1276 3.9869 11.5054 H 1 noname 0.0234 54 H19 -3.3363 4.9519 10.0243 H 1 noname 0.0234 55 H20 -3.7504 3.2208 10.0243 H 1 noname 0.0234 56 H21 3.9346 9.1472 -3.4516 H 1 noname 0.1222 57 H22 1.1884 0.2686 7.0355 H 1 noname 0.0853 58 H23 -2.9367 0.9599 5.7406 H 1 noname 0.0637 59 H24 -3.0204 -1.3486 4.7186 H 1 noname 0.0656 60 H25 -1.7950 -3.4960 4.6365 H 1 noname 0.1257 61 H26 -0.0458 -3.4710 4.6365 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 12 14 2 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 2 20 16 20 1 21 16 21 1 22 17 22 2 23 18 23 3 24 19 24 1 25 19 22 1 26 20 25 1 27 21 26 1 28 23 27 1 29 24 28 1 30 25 29 1 31 26 29 1 32 27 30 2 33 27 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 9 37 1 41 11 38 1 42 13 39 1 43 13 40 1 44 16 41 1 45 17 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 33 59 1 63 35 60 1 64 35 61 1 @SUBSTRUCTURE 1 noname 1