@MOLECULE 116166 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 -8.4449 -7.1297 3.5357 F 1 noname -0.1568 2 C1 -7.3033 -6.7182 4.0048 C.2 1 noname 0.0675 3 C2 -7.2234 -5.6842 4.9909 C.2 1 noname 0.0465 4 C3 -6.0672 -7.2740 3.5634 C.2 1 noname 0.0321 5 C4 -8.5131 -5.1800 5.5053 C.2 1 noname 0.0318 6 C5 -5.9846 -5.1713 5.4920 C.2 1 noname 0.0036 7 C6 -4.7904 -6.8189 4.0724 C.2 1 noname -0.0001 8 O1 -9.6023 -5.6415 5.1014 O.2 1 noname -0.2914 9 N1 -8.4585 -4.1049 6.5195 N.3 1 noname -0.0650 10 C7 -4.7812 -5.7496 5.0274 C.2 1 noname -0.0217 11 C8 -3.5022 -7.3842 3.6746 C.2 1 noname 0.0476 12 C9 -8.2041 -4.6375 7.8937 C.3 1 noname 0.0066 13 C10 -9.6840 -3.2825 6.4417 C.3 1 noname 0.0066 14 N2 -2.3668 -6.9355 4.3299 N.2 1 noname -0.2222 15 C11 -3.3098 -8.3690 2.6418 C.2 1 noname 0.0406 16 C12 -8.0603 -3.5132 8.9580 C.3 1 noname -0.0340 17 C13 -9.3673 -1.9435 7.1599 C.3 1 noname -0.0340 18 C14 -1.1019 -7.3575 4.0292 C.2 1 noname 0.0454 19 C15 -4.2517 -8.9106 1.9459 C.1 1 noname -0.0101 20 C16 -1.9965 -8.7865 2.3403 C.2 1 noname 0.0370 21 C17 -8.7325 -2.1437 8.5788 C.3 1 noname -0.0243 22 N3 -0.9460 -8.2704 3.0353 N.2 1 noname -0.2309 23 C18 -5.2104 -9.3351 1.3739 C.1 1 noname -0.0269 24 C19 -1.7646 -9.7693 1.2859 C.3 1 noname 0.0467 25 C20 -7.7803 -0.9826 8.9260 C.3 1 noname -0.0321 26 C21 -9.6757 -1.6495 9.6878 C.3 1 noname -0.0321 27 C22 -6.2657 -9.7892 0.7539 C.2 1 noname -0.0258 28 C23 -1.0748 -10.9998 1.8783 C.3 1 noname -0.0597 29 C24 -8.6514 -0.5947 10.1280 C.3 1 noname 0.0050 30 C25 -7.2419 -8.8870 0.2361 C.2 1 noname 0.0129 31 C26 -6.3949 -11.1963 0.5723 C.2 1 noname -0.0243 32 N4 -8.0265 -0.9088 11.4153 N.3 1 noname -0.3276 33 N5 -8.2912 -9.4705 -0.4386 N.2 1 noname -0.2633 34 C27 -7.4889 -11.7605 -0.1285 C.2 1 noname -0.0315 35 C28 -8.4464 -10.8286 -0.6349 C.2 1 noname 0.0173 36 N6 -9.5117 -11.2797 -1.3111 N.3 1 noname -0.1209 37 H1 -6.0991 -8.0677 2.8170 H 1 noname 0.0660 38 H2 -5.9582 -4.3552 6.2142 H 1 noname 0.0631 39 H3 -3.8351 -5.3665 5.4099 H 1 noname 0.0629 40 H4 -9.0982 -5.2042 8.1533 H 1 noname 0.0436 41 H5 -7.2386 -5.1398 7.8341 H 1 noname 0.0436 42 H6 -9.8498 -3.0706 5.3854 H 1 noname 0.0436 43 H7 -10.4466 -3.8055 7.0188 H 1 noname 0.0436 44 H8 -8.5989 -3.8750 9.8338 H 1 noname 0.0285 45 H9 -6.9911 -3.3109 9.0208 H 1 noname 0.0285 46 H10 -8.6063 -1.4533 6.5528 H 1 noname 0.0285 47 H11 -10.3299 -1.4588 7.3231 H 1 noname 0.0285 48 H12 -0.2366 -6.9744 4.5700 H 1 noname 0.1061 49 H13 -2.7516 -10.0788 0.9422 H 1 noname 0.0329 50 H14 -1.0665 -9.3036 0.5902 H 1 noname 0.0329 51 H15 -6.8162 -1.3650 9.2613 H 1 noname 0.0288 52 H16 -7.8231 -0.2096 8.1587 H 1 noname 0.0288 53 H17 -10.5549 -1.1709 9.2566 H 1 noname 0.0288 54 H18 -9.7928 -2.4121 10.4578 H 1 noname 0.0288 55 H19 -1.1056 -10.9449 2.9665 H 1 noname 0.0234 56 H20 -1.5900 -11.9008 1.5453 H 1 noname 0.0234 57 H21 -0.0374 -11.0304 1.5453 H 1 noname 0.0234 58 H22 -8.9289 0.4386 10.3366 H 1 noname 0.0462 59 H23 -7.1885 -7.8043 0.3505 H 1 noname 0.0853 60 H24 -5.6342 -11.8610 0.9818 H 1 noname 0.0637 61 H25 -7.0243 -1.0170 11.4771 H 1 noname 0.1186 62 H26 -8.5980 -1.0170 12.2410 H 1 noname 0.1186 63 H27 -7.5871 -12.8370 -0.2683 H 1 noname 0.0656 64 H28 -10.2542 -10.6442 -1.5659 H 1 noname 0.1257 65 H29 -9.5722 -12.2551 -1.5659 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 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 2 34 27 31 1 35 29 32 1 36 30 33 1 37 31 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 16 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 34 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1