@MOLECULE 116000 57 61 1 SMALL USER_CHARGES @ATOM 1 F1 1.1972 -4.3674 5.8188 F 1 noname -0.1548 2 C1 0.3966 -3.3484 5.9337 C.2 1 noname 0.0797 3 C2 0.8349 -2.0072 5.7342 C.2 1 noname 0.0913 4 C3 -0.9751 -3.4934 6.2665 C.2 1 noname 0.0265 5 C4 -0.0021 -0.8532 5.9076 C.2 1 noname 0.0797 6 C5 2.2172 -1.9141 5.2501 C.2 1 noname 0.0495 7 C6 -1.8831 -2.3685 6.4063 C.2 1 noname 0.0123 8 F2 0.4816 0.3461 5.7654 F 1 noname -0.1548 9 C7 -1.3612 -1.0485 6.2355 C.2 1 noname 0.0265 10 O1 2.8607 -2.9661 5.0460 O.2 1 noname -0.2874 11 N1 2.8715 -0.6116 4.9964 N.3 1 noname -0.0560 12 C8 -3.2925 -2.5132 6.7313 C.2 1 noname 0.0478 13 C9 4.2184 -0.4734 5.5847 C.3 1 noname 0.0625 14 C10 2.2981 0.5590 4.2488 C.3 1 noname 0.0228 15 N2 -4.0741 -1.3626 6.8019 N.2 1 noname -0.2213 16 C11 -3.9532 -3.7598 7.0004 C.2 1 noname 0.0415 17 C12 4.0895 0.6838 6.4877 C.2 1 noname -0.0341 18 C13 2.2232 1.7858 5.2209 C.3 1 noname 0.0306 19 C14 -5.3989 -1.3689 7.1145 C.2 1 noname 0.0456 20 C15 -3.3904 -4.9301 6.9793 C.1 1 noname -0.0100 21 C16 -5.3249 -3.7459 7.3234 C.2 1 noname 0.0371 22 N3 4.7707 0.8607 7.6220 N.2 1 noname -0.2327 23 N4 3.1865 1.6776 6.3011 N.3 1 noname -0.0367 24 N5 -5.9953 -2.5641 7.3707 N.2 1 noname -0.2300 25 C17 -2.7321 -5.9232 6.9217 C.1 1 noname -0.0269 26 C18 -6.0236 -4.9963 7.6063 C.3 1 noname 0.0467 27 C19 4.2976 1.9902 8.1714 C.2 1 noname 0.0111 28 C20 3.2995 2.5121 7.3447 C.2 1 noname -0.0688 29 C21 -1.9897 -6.9977 6.8551 C.2 1 noname -0.0258 30 C22 -7.1652 -5.1805 6.6045 C.3 1 noname -0.0597 31 C23 -0.7447 -7.0768 7.5507 C.2 1 noname 0.0129 32 C24 -2.4889 -8.1097 6.1121 C.2 1 noname -0.0243 33 N6 -0.0835 -8.2817 7.4550 N.2 1 noname -0.2633 34 C25 -1.7795 -9.3353 6.0378 C.2 1 noname -0.0315 35 C26 -0.5417 -9.3804 6.7472 C.2 1 noname 0.0173 36 N7 0.1886 -10.5037 6.7280 N.3 1 noname -0.1209 37 H1 -1.3451 -4.5071 6.4205 H 1 noname 0.0660 38 H2 -2.0079 -0.1795 6.3570 H 1 noname 0.0660 39 H3 4.4117 -1.3556 6.1948 H 1 noname 0.0516 40 H4 4.9085 -0.2011 4.7861 H 1 noname 0.0516 41 H5 3.0159 0.8013 3.4651 H 1 noname 0.0452 42 H6 1.2771 0.2823 3.9860 H 1 noname 0.0452 43 H7 2.5288 2.6700 4.6615 H 1 noname 0.0486 44 H8 1.2498 1.7604 5.7108 H 1 noname 0.0486 45 H9 -5.9679 -0.4402 7.1584 H 1 noname 0.1061 46 H10 -5.2990 -5.7912 7.4295 H 1 noname 0.0329 47 H11 -6.4686 -4.8742 8.5938 H 1 noname 0.0329 48 H12 4.6567 2.4060 9.1128 H 1 noname 0.0853 49 H13 2.7091 3.4168 7.4893 H 1 noname 0.0808 50 H14 -8.1006 -5.3315 7.1434 H 1 noname 0.0234 51 H15 -7.2460 -4.2921 5.9783 H 1 noname 0.0234 52 H16 -6.9624 -6.0493 5.9783 H 1 noname 0.0234 53 H17 -0.3190 -6.2558 8.1277 H 1 noname 0.0853 54 H18 -3.4395 -8.0203 5.5863 H 1 noname 0.0637 55 H19 -2.1604 -10.1861 5.4728 H 1 noname 0.0656 56 H20 -0.2695 -11.4039 6.7207 H 1 noname 0.1257 57 H21 1.1972 -10.4503 6.7207 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 2 23 17 23 1 24 18 23 1 25 19 24 2 26 20 25 3 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 1 31 25 29 1 32 26 30 1 33 27 28 2 34 29 31 2 35 29 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 9 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 30 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 32 54 1 59 34 55 1 60 36 56 1 61 36 57 1 @SUBSTRUCTURE 1 noname 1