@MOLECULE 178370 78 83 1 SMALL USER_CHARGES @ATOM 1 F1 4.6703 0.2487 -15.9076 F 1 noname -0.1539 2 C1 3.9134 0.3553 -14.8548 C.2 1 noname 0.0616 3 C2 2.5311 0.2843 -14.9826 C.2 1 noname 0.0514 4 C3 4.4870 0.5402 -13.6023 C.2 1 noname 0.0572 5 O1 1.9740 0.1048 -16.1991 O.3 1 noname -0.2631 6 C4 1.7224 0.3982 -13.8578 C.2 1 noname 0.0250 7 C5 3.6784 0.6541 -12.4775 C.2 1 noname 0.0468 8 C6 1.8309 -1.2848 -16.4537 C.3 1 noname 0.0424 9 C7 2.2961 0.5831 -12.6052 C.2 1 noname 0.0340 10 F2 4.2153 0.8271 -11.3051 F 1 noname -0.1587 11 N1 1.5165 0.6929 -11.5209 N.3 1 noname -0.1121 12 C8 2.0695 0.8711 -10.3134 C.2 1 noname 0.1218 13 O2 3.3126 0.9349 -10.1985 O.2 1 noname -0.2542 14 N2 1.2899 0.9809 -9.2290 N.3 1 noname -0.1241 15 C9 1.8429 1.1591 -8.0215 C.2 1 noname -0.0064 16 C10 1.1575 1.8665 -7.0408 C.2 1 noname -0.0248 17 C11 3.1019 0.6365 -7.7497 C.2 1 noname -0.0248 18 C12 1.7311 2.0514 -5.7882 C.2 1 noname -0.0200 19 C13 3.6756 0.8214 -6.4972 C.2 1 noname -0.0200 20 C14 2.9902 1.5288 -5.5164 C.2 1 noname -0.0274 21 C15 3.5638 1.7137 -4.2639 C.2 1 noname 0.0738 22 N3 2.8037 1.8285 -3.1467 N.2 1 noname -0.2357 23 C16 4.9479 1.7894 -4.1000 C.2 1 noname 0.0420 24 C17 3.3021 2.0129 -1.8871 C.2 1 noname 0.1040 25 C18 5.7295 1.6816 -5.3418 C.2 1 noname 0.0383 26 C19 5.5129 1.9267 -2.8088 C.2 1 noname 0.1075 27 N4 4.6638 2.0294 -1.7348 N.2 1 noname -0.2069 28 N5 2.4032 2.1885 -0.8374 N.3 1 noname -0.0527 29 O3 5.6243 0.7423 -6.1598 O.2 1 noname -0.2883 30 N6 6.6496 2.8169 -5.5002 N.3 1 noname -0.0608 31 O4 6.8839 1.8825 -2.5331 O.3 1 noname -0.2253 32 C20 1.1792 2.9572 -1.1020 C.3 1 noname 0.0325 33 C21 2.6720 1.5715 0.4704 C.3 1 noname 0.0325 34 C22 7.8973 2.3926 -4.8629 C.3 1 noname 0.0353 35 C23 6.3868 4.0503 -6.1309 C.3 1 noname 0.0034 36 C24 7.8411 2.6476 -3.3235 C.3 1 noname 0.0843 37 C25 0.4629 3.4544 0.2103 C.3 1 noname 0.0713 38 C26 1.8063 2.2208 1.6237 C.3 1 noname 0.0713 39 C27 6.7478 3.9516 -7.6144 C.3 1 noname -0.0519 40 C28 9.2409 2.4836 -2.7280 C.3 1 noname -0.0342 41 C29 7.3773 4.0995 -3.1903 C.3 1 noname -0.0342 42 O5 1.4605 3.5785 1.2509 O.3 1 noname -0.3721 43 C30 -0.4911 2.4096 0.8172 C.3 1 noname -0.0229 44 C31 0.4068 1.5916 1.7699 C.3 1 noname -0.0229 45 H1 5.5710 0.5959 -13.5021 H 1 noname 0.0685 46 H2 0.6385 0.3426 -13.9579 H 1 noname 0.0669 47 H3 1.7754 -1.8237 -15.5079 H 1 noname 0.0535 48 H4 0.9184 -1.4576 -17.0244 H 1 noname 0.0535 49 H5 2.6890 -1.6399 -17.0244 H 1 noname 0.0535 50 H6 0.5121 0.6413 -11.6137 H 1 noname 0.1386 51 H7 0.2855 0.9293 -9.3218 H 1 noname 0.1385 52 H8 0.1702 2.2763 -7.2539 H 1 noname 0.0639 53 H9 3.6394 0.0817 -8.5188 H 1 noname 0.0639 54 H10 1.1937 2.6061 -5.0192 H 1 noname 0.0630 55 H11 4.6628 0.4116 -6.2840 H 1 noname 0.0630 56 H12 1.5203 3.8419 -1.6397 H 1 noname 0.0462 57 H13 0.5086 2.2487 -1.5882 H 1 noname 0.0462 58 H14 2.3507 0.5356 0.3622 H 1 noname 0.0462 59 H15 3.7178 1.7990 0.6772 H 1 noname 0.0462 60 H16 7.9495 1.3149 -5.0181 H 1 noname 0.0465 61 H17 8.6691 3.0409 -5.2777 H 1 noname 0.0465 62 H18 5.3088 4.1907 -6.0522 H 1 noname 0.0433 63 H19 7.0650 4.7639 -5.6629 H 1 noname 0.0433 64 H20 -0.0410 4.3950 -0.0119 H 1 noname 0.0616 65 H21 2.3916 2.1681 2.5417 H 1 noname 0.0616 66 H22 6.8179 2.9027 -7.9024 H 1 noname 0.0243 67 H23 5.9766 4.4410 -8.2094 H 1 noname 0.0243 68 H24 7.7061 4.4410 -7.7885 H 1 noname 0.0243 69 H25 9.1760 2.4912 -1.6399 H 1 noname 0.0260 70 H26 9.6684 1.5374 -3.0599 H 1 noname 0.0260 71 H27 9.8755 3.3053 -3.0599 H 1 noname 0.0260 72 H28 7.2943 4.3590 -2.1350 H 1 noname 0.0260 73 H29 8.1013 4.7577 -3.6706 H 1 noname 0.0260 74 H30 6.4057 4.2160 -3.6706 H 1 noname 0.0260 75 H31 -1.2274 2.9397 1.4214 H 1 noname 0.0294 76 H32 -0.8187 1.7492 0.0142 H 1 noname 0.0294 77 H33 0.4585 0.5726 1.3865 H 1 noname 0.0294 78 H34 0.0650 1.7739 2.7887 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 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 27 1 34 28 32 1 35 28 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 34 36 1 42 35 39 1 43 36 40 1 44 36 41 1 45 37 42 1 46 37 43 1 47 38 44 1 48 38 42 1 49 43 44 1 50 4 45 1 51 6 46 1 52 8 47 1 53 8 48 1 54 8 49 1 55 11 50 1 56 14 51 1 57 16 52 1 58 17 53 1 59 18 54 1 60 19 55 1 61 32 56 1 62 32 57 1 63 33 58 1 64 33 59 1 65 34 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 37 64 1 70 38 65 1 71 39 66 1 72 39 67 1 73 39 68 1 74 40 69 1 75 40 70 1 76 40 71 1 77 41 72 1 78 41 73 1 79 41 74 1 80 43 75 1 81 43 76 1 82 44 77 1 83 44 78 1 @SUBSTRUCTURE 1 noname 1