@MOLECULE 178338 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 -1.3877 -0.3997 -13.4005 F 1 noname -0.2495 2 C1 -0.0604 -0.0972 -13.2376 C.3 1 noname 0.1024 3 C2 0.2090 0.2414 -11.7701 C.3 1 noname 0.0325 4 N1 1.5740 0.5526 -11.6025 N.3 1 noname -0.0567 5 C3 2.0422 0.8823 -10.3910 C.2 1 noname 0.0389 6 O1 3.2524 1.1581 -10.2425 O.2 1 noname -0.2745 7 N2 1.2132 0.9164 -9.3388 N.3 1 noname -0.1349 8 C4 1.6814 1.2462 -8.1273 C.2 1 noname -0.0065 9 C5 0.8509 1.8791 -7.2099 C.2 1 noname -0.0253 10 C6 2.9976 0.9553 -7.7881 C.2 1 noname -0.0253 11 C7 1.3366 2.2212 -5.9532 C.2 1 noname -0.0201 12 C8 3.4833 1.2973 -6.5314 C.2 1 noname -0.0201 13 C9 2.6528 1.9303 -5.6140 C.2 1 noname -0.0278 14 C10 3.1384 2.2723 -4.3573 C.2 1 noname 0.0738 15 N3 2.3264 2.3163 -3.2721 N.2 1 noname -0.2357 16 C11 4.4836 2.5859 -4.1562 C.2 1 noname 0.0420 17 C12 2.7378 2.6458 -2.0106 C.2 1 noname 0.1040 18 C13 5.3206 2.5460 -5.3657 C.2 1 noname 0.0383 19 C14 4.9671 2.8816 -2.8586 C.2 1 noname 0.1075 20 N4 4.0711 2.8967 -1.8184 N.2 1 noname -0.2069 21 N5 1.7817 2.7230 -1.0003 N.3 1 noname -0.0527 22 O2 5.4037 1.5614 -6.1313 O.2 1 noname -0.2883 23 N6 6.0467 3.8089 -5.5610 N.3 1 noname -0.0608 24 O3 6.3148 3.0806 -2.5395 O.3 1 noname -0.2253 25 C15 0.4593 3.2624 -1.3454 C.3 1 noname 0.0325 26 C16 2.0968 2.2276 0.3482 C.3 1 noname 0.0325 27 C17 7.3212 3.6317 -4.8629 C.3 1 noname 0.0353 28 C18 5.6094 4.9472 -6.2689 C.3 1 noname 0.0034 29 C19 7.1633 3.9527 -3.3431 C.3 1 noname 0.0843 30 C20 -0.3802 3.7003 -0.0860 C.3 1 noname 0.0713 31 C21 1.0913 2.7821 1.4357 C.3 1 noname 0.0713 32 C22 6.0398 4.8338 -7.7328 C.3 1 noname -0.0519 33 C23 8.5464 4.0550 -2.6971 C.3 1 noname -0.0342 34 C24 6.4619 5.3120 -3.3074 C.3 1 noname -0.0342 35 O4 0.5416 4.0422 0.9754 O.3 1 noname -0.3721 36 C25 -1.1723 2.5438 0.5506 C.3 1 noname -0.0229 37 C26 -0.1902 1.9370 1.5753 C.3 1 noname -0.0229 38 H1 0.4683 -1.0177 -13.4852 H 1 noname 0.0637 39 H2 0.0972 0.7998 -13.8364 H 1 noname 0.0637 40 H3 -0.3277 1.1590 -11.5290 H 1 noname 0.0460 41 H4 0.0434 -0.6585 -11.1777 H 1 noname 0.0460 42 H5 2.2321 0.5389 -12.3685 H 1 noname 0.1324 43 H6 0.2355 0.6935 -9.4589 H 1 noname 0.1384 44 H7 -0.1812 2.1072 -7.4759 H 1 noname 0.0639 45 H8 3.6489 0.4589 -8.5075 H 1 noname 0.0639 46 H9 0.6853 2.7175 -5.2338 H 1 noname 0.0630 47 H10 4.5154 1.0692 -6.2654 H 1 noname 0.0630 48 H11 0.6708 4.1627 -1.9223 H 1 noname 0.0462 49 H12 -0.0660 2.4281 -1.8103 H 1 noname 0.0462 50 H13 1.9549 1.1484 0.2898 H 1 noname 0.0462 51 H14 3.0819 2.6364 0.5731 H 1 noname 0.0462 52 H15 7.5561 2.5713 -4.9545 H 1 noname 0.0465 53 H16 7.9914 4.3773 -5.2907 H 1 noname 0.0465 54 H17 4.5207 4.9100 -6.2310 H 1 noname 0.0433 55 H18 6.1419 5.7869 -5.8223 H 1 noname 0.0433 56 H19 -1.0230 4.5311 -0.3769 H 1 noname 0.0616 57 H20 1.6407 2.8749 2.3725 H 1 noname 0.0616 58 H21 6.1205 3.7821 -8.0073 H 1 noname 0.0243 59 H22 5.2989 5.3193 -8.3680 H 1 noname 0.0243 60 H23 7.0066 5.3193 -7.8659 H 1 noname 0.0243 61 H24 8.4422 4.0473 -1.6121 H 1 noname 0.0260 62 H25 9.1569 3.2078 -3.0095 H 1 noname 0.0260 63 H26 9.0256 4.9829 -3.0095 H 1 noname 0.0260 64 H27 6.3063 5.6135 -2.2716 H 1 noname 0.0260 65 H28 7.0807 6.0536 -3.8126 H 1 noname 0.0260 66 H29 5.4989 5.2373 -3.8126 H 1 noname 0.0260 67 H30 -2.0089 2.9743 1.1009 H 1 noname 0.0294 68 H31 -1.3549 1.7977 -0.2228 H 1 noname 0.0294 69 H32 0.0437 0.9224 1.2526 H 1 noname 0.0294 70 H33 -0.5971 2.1120 2.5712 H 1 noname 0.0294 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 17 21 1 22 18 22 2 23 18 23 1 24 19 24 1 25 19 20 1 26 21 25 1 27 21 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 26 31 1 33 27 29 1 34 28 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 31 35 1 41 36 37 1 42 2 38 1 43 2 39 1 44 3 40 1 45 3 41 1 46 4 42 1 47 7 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 12 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 34 66 1 71 36 67 1 72 36 68 1 73 37 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1