@MOLECULE 116141 59 63 1 SMALL USER_CHARGES @ATOM 1 F1 2.2680 10.0844 3.1557 F 1 noname -0.1568 2 C1 1.3174 9.2600 3.4860 C.2 1 noname 0.0676 3 C2 1.3658 8.4855 4.6869 C.2 1 noname 0.0466 4 C3 0.1657 9.0721 2.6769 C.2 1 noname 0.0321 5 C4 2.6346 8.6168 5.4224 C.2 1 noname 0.0329 6 C5 0.3121 7.6114 5.1081 C.2 1 noname 0.0037 7 C6 -0.9071 8.1592 3.0316 C.2 1 noname -0.0001 8 O1 3.5572 9.3165 4.9513 O.2 1 noname -0.2911 9 N1 2.8227 7.9245 6.7164 N.3 1 noname -0.0616 10 C7 -0.8126 7.4489 4.2699 C.2 1 noname -0.0216 11 C8 -2.0842 7.9348 2.2060 C.2 1 noname 0.0476 12 C9 2.5393 6.4773 6.9547 C.3 1 noname 0.0330 13 C10 3.4687 8.6889 7.8068 C.3 1 noname 0.0120 14 N2 -3.0203 6.9993 2.6296 N.2 1 noname -0.2222 15 C11 -2.3712 8.6207 0.9745 C.2 1 noname 0.0406 16 C12 1.6619 6.4126 8.1541 C.2 1 noname -0.0082 17 C13 2.5563 8.6684 9.0635 C.3 1 noname 0.0032 18 C14 -4.1744 6.7143 1.9564 C.2 1 noname 0.0454 19 C15 -1.6140 9.5172 0.4291 C.1 1 noname -0.0101 20 C16 -3.5651 8.3197 0.2907 C.2 1 noname 0.0370 21 C17 1.7345 7.4274 9.1750 C.2 1 noname 0.0133 22 C18 0.7484 5.3388 8.3264 C.2 1 noname -0.0309 23 N3 -4.4169 7.3872 0.8014 N.2 1 noname -0.2309 24 C19 -0.8186 10.3186 0.0395 C.1 1 noname -0.0269 25 C20 -3.8881 9.0032 -0.9583 C.3 1 noname 0.0467 26 N4 0.9848 7.2774 10.3137 N.2 1 noname -0.2466 27 C21 -0.0242 5.2366 9.5121 C.2 1 noname -0.0237 28 C22 0.0649 11.1873 -0.3715 C.2 1 noname -0.0258 29 C23 -5.2082 9.7602 -0.7989 C.3 1 noname -0.0597 30 C24 0.1293 6.2251 10.5169 C.2 1 noname -0.0008 31 C25 1.3713 10.7586 -0.7507 C.2 1 noname 0.0129 32 C26 -0.3229 12.5534 -0.4893 C.2 1 noname -0.0243 33 N5 2.2053 11.7417 -1.2337 N.2 1 noname -0.2633 34 C27 0.5630 13.5380 -0.9911 C.2 1 noname -0.0315 35 C28 1.8606 13.0727 -1.3652 C.2 1 noname 0.0173 36 N6 2.7577 13.9412 -1.8514 N.3 1 noname -0.1209 37 H1 0.1032 9.6476 1.7533 H 1 noname 0.0660 38 H2 0.3654 7.0758 6.0560 H 1 noname 0.0631 39 H3 -1.6099 6.7733 4.5796 H 1 noname 0.0629 40 H4 1.9588 6.1133 6.1071 H 1 noname 0.0486 41 H5 3.4826 5.9975 7.2156 H 1 noname 0.0486 42 H6 4.3813 8.1462 8.0530 H 1 noname 0.0439 43 H7 3.5251 9.7198 7.4571 H 1 noname 0.0439 44 H8 3.2171 8.6526 9.9302 H 1 noname 0.0345 45 H9 1.8366 9.4779 8.9415 H 1 noname 0.0345 46 H10 -4.8804 5.9724 2.3295 H 1 noname 0.1061 47 H11 0.6395 4.5882 7.5436 H 1 noname 0.0627 48 H12 -3.1009 9.7422 -1.1079 H 1 noname 0.0329 49 H13 -4.0462 8.2180 -1.6976 H 1 noname 0.0329 50 H14 -0.7242 4.4123 9.6489 H 1 noname 0.0638 51 H15 -5.4287 9.8867 0.2611 H 1 noname 0.0234 52 H16 -5.1254 10.7386 -1.2720 H 1 noname 0.0234 53 H17 -6.0108 9.1945 -1.2720 H 1 noname 0.0234 54 H18 -0.4178 6.1753 11.4584 H 1 noname 0.0839 55 H19 1.7165 9.7274 -0.6749 H 1 noname 0.0853 56 H20 -1.3261 12.8538 -0.1869 H 1 noname 0.0637 57 H21 0.2665 14.5829 -1.0831 H 1 noname 0.0656 58 H22 3.7042 13.6401 -2.0346 H 1 noname 0.1257 59 H23 2.4874 14.8970 -2.0346 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 2 22 16 22 1 23 17 21 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 2 35 28 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 22 47 1 52 25 48 1 53 25 49 1 54 27 50 1 55 29 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 34 57 1 62 36 58 1 63 36 59 1 @SUBSTRUCTURE 1 noname 1