@MOLECULE 116167 81 85 1 SMALL USER_CHARGES @ATOM 1 F1 2.7443 6.2583 0.7194 F 1 noname -0.1568 2 C1 3.0550 5.6257 -0.3741 C.2 1 noname 0.0675 3 C2 2.5228 4.3291 -0.6651 C.2 1 noname 0.0465 4 C3 3.9415 6.1932 -1.3373 C.2 1 noname 0.0321 5 C4 1.6936 3.7004 0.3897 C.2 1 noname 0.0319 6 C5 2.7989 3.6345 -1.8881 C.2 1 noname 0.0036 7 C6 4.2935 5.5042 -2.5643 C.2 1 noname -0.0001 8 O1 1.4761 4.2926 1.4688 O.2 1 noname -0.2914 9 N1 1.1281 2.3555 0.1375 N.3 1 noname -0.0649 10 C7 3.6827 4.2306 -2.8177 C.2 1 noname -0.0217 11 C8 5.2252 6.0137 -3.5731 C.2 1 noname 0.0476 12 C9 2.1018 1.2522 0.3945 C.3 1 noname 0.0089 13 C10 -0.0852 2.1791 0.9674 C.3 1 noname 0.0089 14 N2 5.5575 5.1825 -4.6360 N.2 1 noname -0.2222 15 C11 5.8274 7.3180 -3.5792 C.2 1 noname 0.0406 16 C12 1.5298 -0.0937 -0.1373 C.3 1 noname -0.0092 17 C13 -0.8912 1.0094 0.3444 C.3 1 noname -0.0092 18 C14 6.3785 5.5376 -5.6655 C.2 1 noname 0.0454 19 C15 5.6475 8.2101 -2.6647 C.1 1 noname -0.0101 20 C16 6.6712 7.6808 -4.6532 C.2 1 noname 0.0370 21 C17 -0.0327 -0.2485 -0.0323 C.3 1 noname 0.0841 22 N3 6.9139 6.7873 -5.6533 N.2 1 noname -0.2309 23 C18 5.4111 8.9583 -1.7643 C.1 1 noname -0.0269 24 C19 7.2803 9.0071 -4.6913 C.3 1 noname 0.0467 25 O2 -0.3980 -1.2463 0.9751 O.3 1 noname -0.3720 26 C20 -0.5096 -0.5996 -1.4770 C.3 1 noname 0.0375 27 C21 5.1431 9.7691 -0.7783 C.2 1 noname -0.0258 28 C22 8.8040 8.8685 -4.6987 C.3 1 noname -0.0597 29 C23 -0.3620 -2.6562 0.6186 C.3 1 noname 0.0608 30 N4 -1.5524 -1.6536 -1.4132 N.3 1 noname -0.0245 31 C24 3.7887 10.0516 -0.4332 C.2 1 noname 0.0129 32 C25 6.2224 10.3891 -0.0824 C.2 1 noname -0.0243 33 C26 -1.1143 -2.8980 -0.7211 C.3 1 noname 0.0318 34 C27 -2.7784 -1.4997 -1.9317 C.2 1 noname 0.0539 35 N5 3.6076 10.9482 0.5957 N.2 1 noname -0.2633 36 C28 5.9977 11.3084 0.9727 C.2 1 noname -0.0315 37 O3 -3.6139 -2.4254 -1.8460 O.2 1 noname -0.2512 38 O4 -3.1111 -0.3449 -2.5467 O.3 1 noname -0.1958 39 C29 4.6296 11.5682 1.2892 C.2 1 noname 0.0173 40 C30 -4.4103 -0.1818 -3.0961 C.3 1 noname 0.0710 41 N6 4.3321 12.4266 2.2742 N.3 1 noname -0.1209 42 C31 -4.5254 1.2060 -3.7300 C.3 1 noname -0.0357 43 C32 -5.4546 -0.3242 -1.9871 C.3 1 noname -0.0357 44 C33 -4.6506 -1.2514 -4.1634 C.3 1 noname -0.0357 45 H1 4.3605 7.1779 -1.1305 H 1 noname 0.0660 46 H2 2.3440 2.6686 -2.1078 H 1 noname 0.0631 47 H3 3.8968 3.6993 -3.7451 H 1 noname 0.0629 48 H4 2.9854 1.4878 -0.1987 H 1 noname 0.0436 49 H5 2.1798 1.1675 1.4784 H 1 noname 0.0436 50 H6 0.2562 1.8668 1.9543 H 1 noname 0.0436 51 H7 -0.6723 3.0909 0.8571 H 1 noname 0.0436 52 H8 1.7567 -0.1014 -1.2034 H 1 noname 0.0310 53 H9 1.9474 -0.8612 0.5144 H 1 noname 0.0310 54 H10 -1.5760 0.6802 1.1260 H 1 noname 0.0310 55 H11 -1.2832 1.3957 -0.5964 H 1 noname 0.0310 56 H12 6.6005 4.8423 -6.4751 H 1 noname 0.1061 57 H13 6.9850 9.4453 -5.6447 H 1 noname 0.0329 58 H14 6.9985 9.4933 -3.7574 H 1 noname 0.0329 59 H15 -1.0020 0.2827 -1.8857 H 1 noname 0.0466 60 H16 0.3338 -1.0462 -2.0036 H 1 noname 0.0466 61 H17 9.1708 8.8352 -3.6728 H 1 noname 0.0234 62 H18 9.0828 7.9495 -5.2143 H 1 noname 0.0234 63 H19 9.2440 9.7221 -5.2143 H 1 noname 0.0234 64 H20 0.6908 -2.8857 0.4542 H 1 noname 0.0580 65 H21 -0.9147 -3.1676 1.4067 H 1 noname 0.0580 66 H22 2.9305 9.6024 -0.9331 H 1 noname 0.0853 67 H23 7.2484 10.1535 -0.3650 H 1 noname 0.0637 68 H24 -0.3976 -3.3589 -1.4009 H 1 noname 0.0460 69 H25 -2.0384 -3.4181 -0.4688 H 1 noname 0.0460 70 H26 6.8218 11.7837 1.5049 H 1 noname 0.0656 71 H27 5.0574 12.7501 2.8983 H 1 noname 0.1257 72 H28 3.3827 12.7501 2.3926 H 1 noname 0.1257 73 H29 -4.5880 1.9598 -2.9452 H 1 noname 0.0259 74 H30 -3.6483 1.3970 -4.3481 H 1 noname 0.0259 75 H31 -5.4221 1.2498 -4.3481 H 1 noname 0.0259 76 H32 -5.6370 -1.3812 -1.7934 H 1 noname 0.0259 77 H33 -5.0875 0.1536 -1.0788 H 1 noname 0.0259 78 H34 -6.3833 0.1536 -2.2990 H 1 noname 0.0259 79 H35 -4.8648 -2.2049 -3.6804 H 1 noname 0.0259 80 H36 -5.4974 -0.9607 -4.7850 H 1 noname 0.0259 81 H37 -3.7608 -1.3508 -4.7850 H 1 noname 0.0259 @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 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 34 1 37 30 33 1 38 31 35 1 39 32 36 2 40 34 37 2 41 34 38 1 42 35 39 2 43 36 39 1 44 38 40 1 45 39 41 1 46 40 42 1 47 40 43 1 48 40 44 1 49 4 45 1 50 6 46 1 51 10 47 1 52 12 48 1 53 12 49 1 54 13 50 1 55 13 51 1 56 16 52 1 57 16 53 1 58 17 54 1 59 17 55 1 60 18 56 1 61 24 57 1 62 24 58 1 63 26 59 1 64 26 60 1 65 28 61 1 66 28 62 1 67 28 63 1 68 29 64 1 69 29 65 1 70 31 66 1 71 32 67 1 72 33 68 1 73 33 69 1 74 36 70 1 75 41 71 1 76 41 72 1 77 42 73 1 78 42 74 1 79 42 75 1 80 43 76 1 81 43 77 1 82 43 78 1 83 44 79 1 84 44 80 1 85 44 81 1 @SUBSTRUCTURE 1 noname 1