@MOLECULE 178409 74 79 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4411 2.3795 -7.6530 F 1 noname -0.1579 2 C1 0.7379 1.9706 -7.2851 C.2 1 noname 0.0542 3 C2 1.5439 1.1664 -8.1617 C.2 1 noname 0.0417 4 C3 1.2618 2.3108 -5.9994 C.2 1 noname 0.0296 5 N1 1.0405 1.0354 -9.4346 N.3 1 noname -0.1106 6 C4 2.7936 0.5775 -7.7427 C.2 1 noname -0.0111 7 C5 2.5726 1.8298 -5.6231 C.2 1 noname -0.0137 8 C6 1.9130 1.0857 -10.5612 C.2 1 noname 0.1282 9 C7 3.2765 0.9054 -6.4621 C.2 1 noname -0.0241 10 C8 3.2271 2.2581 -4.4111 C.2 1 noname 0.0740 11 O1 3.0917 1.4753 -10.4153 O.2 1 noname -0.2528 12 N2 1.4583 0.7006 -11.8359 N.3 1 noname -0.0943 13 N3 2.4105 2.3742 -3.3342 N.2 1 noname -0.2347 14 C9 4.6266 2.5268 -4.2243 C.2 1 noname 0.0430 15 C10 2.2670 0.0860 -12.7471 C.2 1 noname 0.0465 16 C11 2.8087 2.7020 -2.0853 C.2 1 noname 0.1041 17 C12 5.6035 2.4645 -5.3489 C.2 1 noname 0.0384 18 C13 5.0828 2.8401 -2.9131 C.2 1 noname 0.1077 19 N4 1.8376 -0.1557 -13.9862 N.2 1 noname -0.2120 20 C14 3.5927 -0.3694 -12.6865 C.2 1 noname -0.0569 21 N5 4.1502 2.9092 -1.9179 N.2 1 noname -0.2059 22 N6 1.8579 2.8243 -1.0844 N.3 1 noname -0.0527 23 O2 5.7714 1.4481 -6.0568 O.2 1 noname -0.2883 24 N7 6.3493 3.7149 -5.5431 N.3 1 noname -0.0608 25 O3 6.4234 2.9813 -2.5652 O.3 1 noname -0.2253 26 C15 2.8587 -0.6335 -14.7095 C.2 1 noname -0.0397 27 N8 3.9356 -0.7602 -13.9225 N.3 1 noname -0.0456 28 C16 0.5584 3.4298 -1.4239 C.3 1 noname 0.0325 29 C17 2.1951 2.3911 0.2791 C.3 1 noname 0.0325 30 C18 7.5766 3.7034 -4.7217 C.3 1 noname 0.0353 31 C19 5.9521 4.7706 -6.3892 C.3 1 noname 0.0034 32 C20 7.2727 3.9589 -3.2240 C.3 1 noname 0.0843 33 C21 5.2058 -1.2228 -14.3235 C.3 1 noname -0.0632 34 C22 -0.2521 3.9000 -0.1606 C.3 1 noname 0.0713 35 C23 1.1946 2.9454 1.3643 C.3 1 noname 0.0713 36 C24 5.0832 5.7546 -5.6034 C.3 1 noname -0.0519 37 C25 8.5871 4.0947 -2.4528 C.3 1 noname -0.0342 38 C26 6.4842 5.2697 -3.1886 C.3 1 noname -0.0342 39 O4 0.6814 4.2183 0.9015 O.3 1 noname -0.3721 40 C27 -1.0666 2.7538 0.4651 C.3 1 noname -0.0229 41 C28 -0.0990 2.1135 1.4834 C.3 1 noname -0.0229 42 H1 0.6727 2.9255 -5.3188 H 1 noname 0.0660 43 H2 0.0446 0.9041 -9.5405 H 1 noname 0.1386 44 H3 3.3608 -0.1008 -8.3801 H 1 noname 0.0640 45 H4 4.2007 0.4409 -6.1184 H 1 noname 0.0630 46 H5 0.5021 0.8743 -12.1110 H 1 noname 0.1401 47 H6 4.2506 -0.4127 -11.8185 H 1 noname 0.0825 48 H7 2.8194 -0.8801 -15.7705 H 1 noname 0.1015 49 H8 0.8093 4.3225 -1.9967 H 1 noname 0.0462 50 H9 -0.0095 2.6247 -1.8902 H 1 noname 0.0462 51 H10 2.0853 1.3068 0.2600 H 1 noname 0.0462 52 H11 3.1696 2.8368 0.4781 H 1 noname 0.0462 53 H12 7.9680 2.6892 -4.8012 H 1 noname 0.0465 54 H13 8.1699 4.5460 -5.0770 H 1 noname 0.0465 55 H14 6.8748 5.2796 -6.6680 H 1 noname 0.0433 56 H15 5.3319 4.3075 -7.1566 H 1 noname 0.0433 57 H16 5.8077 -1.4421 -13.4415 H 1 noname 0.0436 58 H17 5.0912 -2.1283 -14.9194 H 1 noname 0.0436 59 H18 5.7004 -0.4558 -14.9194 H 1 noname 0.0436 60 H19 -0.8654 4.7564 -0.4408 H 1 noname 0.0616 61 H20 1.7291 3.0205 2.3113 H 1 noname 0.0616 62 H21 5.2262 5.5926 -4.5350 H 1 noname 0.0243 63 H22 5.3693 6.7752 -5.8576 H 1 noname 0.0243 64 H23 4.0351 5.5970 -5.8576 H 1 noname 0.0243 65 H24 8.3840 4.0738 -1.3821 H 1 noname 0.0260 66 H25 9.2483 3.2683 -2.7134 H 1 noname 0.0260 67 H26 9.0654 5.0389 -2.7134 H 1 noname 0.0260 68 H27 6.3092 5.5606 -2.1528 H 1 noname 0.0260 69 H28 7.0535 6.0499 -3.6939 H 1 noname 0.0260 70 H29 5.5282 5.1324 -3.6939 H 1 noname 0.0260 71 H30 -1.8936 3.1964 1.0204 H 1 noname 0.0294 72 H31 -1.2655 2.0202 -0.3161 H 1 noname 0.0294 73 H32 0.1226 1.1021 1.1428 H 1 noname 0.0294 74 H33 -0.5087 2.2753 2.4804 H 1 noname 0.0294 @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 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 15 20 2 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 2 28 20 27 1 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 27 1 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 35 39 1 46 40 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 9 45 1 51 12 46 1 52 20 47 1 53 26 48 1 54 28 49 1 55 28 50 1 56 29 51 1 57 29 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 33 57 1 63 33 58 1 64 33 59 1 65 34 60 1 66 35 61 1 67 36 62 1 68 36 63 1 69 36 64 1 70 37 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 38 70 1 76 40 71 1 77 40 72 1 78 41 73 1 79 41 74 1 @SUBSTRUCTURE 1 noname 1