@MOLECULE 116142 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 3.1416 -1.1229 2.9927 F 1 noname -0.1568 2 C1 1.8890 -0.7911 3.1092 C.2 1 noname 0.0676 3 C2 1.4007 -0.1339 4.2793 C.2 1 noname 0.0465 4 C3 0.9511 -1.0687 2.0760 C.2 1 noname 0.0321 5 C4 2.3485 0.3115 5.3160 C.2 1 noname 0.0324 6 C5 0.0367 0.2316 4.4849 C.2 1 noname 0.0037 7 C6 -0.4330 -0.7067 2.2197 C.2 1 noname -0.0001 8 O1 2.5641 -0.3785 6.3357 O.2 1 noname -0.2913 9 N1 3.0416 1.6158 5.1046 N.3 1 noname -0.0633 10 C7 -0.8793 -0.0511 3.4376 C.2 1 noname -0.0216 11 C8 -1.3965 -0.9905 1.1746 C.2 1 noname 0.0476 12 C9 3.6724 2.0384 6.3877 C.3 1 noname 0.0189 13 C10 2.3490 2.6889 4.2853 C.3 1 noname 0.0189 14 N2 -2.4762 -0.1365 1.1435 N.2 1 noname -0.2222 15 C11 -1.3457 -2.0698 0.2167 C.2 1 noname 0.0406 16 C12 2.7653 2.9722 7.2554 C.3 1 noname 0.0117 17 C13 1.8525 3.9416 5.0619 C.3 1 noname 0.0117 18 C14 -3.5324 -0.2547 0.2897 C.2 1 noname 0.0454 19 C15 -0.4104 -2.9962 0.0566 C.1 1 noname -0.0101 20 C16 -2.4498 -2.1743 -0.6514 C.2 1 noname 0.0370 21 N3 1.6571 3.6520 6.5081 N.3 1 noname -0.2981 22 N4 -3.4869 -1.2932 -0.5927 N.2 1 noname -0.2309 23 C17 0.4236 -3.8508 -0.1201 C.1 1 noname -0.0269 24 C18 -2.4836 -3.2514 -1.6365 C.3 1 noname 0.0467 25 C19 1.2819 4.8813 7.2049 C.3 1 noname 0.0242 26 C20 1.3541 -4.7854 -0.3010 C.2 1 noname -0.0258 27 C21 -3.7135 -4.1279 -1.3919 C.3 1 noname -0.0597 28 C22 0.8094 4.5415 8.6199 C.3 1 noname 0.0640 29 C23 2.5958 -4.7046 0.4042 C.2 1 noname 0.0129 30 C24 1.1412 -5.8883 -1.1944 C.2 1 noname -0.0243 31 O2 0.4450 5.7355 9.2967 O.3 1 noname -0.3919 32 C25 -0.4011 3.6089 8.5432 C.3 1 noname -0.0377 33 N5 3.5255 -5.7023 0.1812 N.2 1 noname -0.2633 34 C26 2.1157 -6.9071 -1.4089 C.2 1 noname -0.0315 35 C27 3.3279 -6.7665 -0.6768 C.2 1 noname 0.0173 36 N6 4.2948 -7.6827 -0.8225 N.3 1 noname -0.1209 37 H1 1.2957 -1.5626 1.1674 H 1 noname 0.0660 38 H2 -0.2931 0.7088 5.4077 H 1 noname 0.0631 39 H3 -1.9230 0.2346 3.5683 H 1 noname 0.0629 40 H4 3.8060 1.1159 6.9526 H 1 noname 0.0449 41 H5 4.5407 2.6279 6.0934 H 1 noname 0.0449 42 H6 3.1139 3.0505 3.5981 H 1 noname 0.0449 43 H7 1.4519 2.2063 3.8973 H 1 noname 0.0449 44 H8 2.2602 2.3284 7.9754 H 1 noname 0.0444 45 H9 3.4035 3.7841 7.6041 H 1 noname 0.0444 46 H10 2.6510 4.6824 5.0189 H 1 noname 0.0444 47 H11 0.8620 4.1850 4.6776 H 1 noname 0.0444 48 H12 -4.3688 0.4439 0.3114 H 1 noname 0.1061 49 H13 -2.6112 -2.7679 -2.6050 H 1 noname 0.0329 50 H14 -1.6010 -3.8614 -1.4440 H 1 noname 0.0329 51 H15 2.1971 5.4663 7.2955 H 1 noname 0.0457 52 H16 0.4280 5.2857 6.6614 H 1 noname 0.0457 53 H17 -3.8718 -4.2407 -0.3194 H 1 noname 0.0234 54 H18 -4.5890 -3.6590 -1.8410 H 1 noname 0.0234 55 H19 -3.5560 -5.1085 -1.8410 H 1 noname 0.0234 56 H20 1.6122 4.1038 9.2133 H 1 noname 0.0610 57 H21 2.8293 -3.8975 1.0986 H 1 noname 0.0853 58 H22 0.1967 -5.9552 -1.7344 H 1 noname 0.0637 59 H23 0.4888 5.5920 10.2449 H 1 noname 0.2104 60 H24 -0.7294 3.3560 9.5514 H 1 noname 0.0257 61 H25 -1.2113 4.1082 8.0118 H 1 noname 0.0257 62 H26 -0.1250 2.6982 8.0118 H 1 noname 0.0257 63 H27 1.9448 -7.7410 -2.0896 H 1 noname 0.0656 64 H28 4.0576 -8.6629 -0.8775 H 1 noname 0.1257 65 H29 5.2609 -7.3931 -0.8775 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 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 28 25 1 31 26 29 2 32 26 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 32 60 1 64 32 61 1 65 32 62 1 66 34 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1