@MOLECULE 174346 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 5.5615 2.1146 -0.0941 S 1 noname -0.0404 2 O1 6.3883 2.6362 -1.3481 O.2 1 noname -0.1907 3 O2 6.5237 1.2969 0.8722 O.2 1 noname -0.1907 4 N1 4.9165 3.4253 0.7358 N.3 1 noname 0.0954 5 C1 4.2274 1.0457 -0.6575 C.3 1 noname 0.0605 6 C2 4.2520 2.9880 1.8141 C.2 1 noname 0.0335 7 C3 4.9132 2.8310 3.0728 C.2 1 noname 0.0397 8 C4 2.8654 2.6657 1.7404 C.2 1 noname -0.0040 9 F1 6.1770 3.1308 3.1478 F 1 noname -0.1601 10 C5 4.2562 2.3614 4.2529 C.2 1 noname 0.0005 11 C6 2.1570 2.1945 2.9082 C.2 1 noname -0.0309 12 C7 2.8722 2.0384 4.1587 C.2 1 noname -0.0314 13 C8 0.7585 1.9309 2.7859 C.2 1 noname 0.0303 14 N2 0.2268 1.5507 1.5680 N.2 1 noname -0.2033 15 C9 -0.1333 2.1119 3.8949 C.2 1 noname -0.0092 16 C10 -1.0975 1.3435 1.3417 C.2 1 noname 0.0515 17 C11 -1.4969 1.8867 3.7220 C.2 1 noname -0.0133 18 N3 -1.5884 1.0409 0.0997 N.2 1 noname -0.2299 19 C12 -1.9786 1.4953 2.4456 C.2 1 noname -0.0108 20 C13 -2.9268 0.8467 -0.1263 C.2 1 noname 0.0954 21 C14 -3.3377 1.2739 2.1733 C.2 1 noname 0.0567 22 N4 -3.7439 0.9610 0.9349 N.2 1 noname -0.2366 23 N5 -3.5606 0.5825 -1.3126 N.3 1 noname -0.0528 24 N6 -4.3191 1.4685 3.0268 N.3 1 noname -0.0852 25 C15 -3.2047 1.3432 -2.4974 C.3 1 noname 0.0380 26 C16 -4.7075 -0.3266 -1.3233 C.3 1 noname 0.0299 27 C17 -4.7628 0.4053 3.8761 C.3 1 noname 0.0365 28 C18 -4.9979 2.7108 2.8656 C.3 1 noname 0.0284 29 C19 -4.4632 1.8599 -3.2693 C.3 1 noname 0.0625 30 C20 -2.3623 0.5216 -3.4868 C.3 1 noname -0.0468 31 C21 -5.9748 0.4038 -1.8598 C.3 1 noname 0.0600 32 C22 -6.3127 0.4702 4.1278 C.3 1 noname 0.0625 33 C23 -4.0252 0.4801 5.2145 C.3 1 noname -0.0469 34 C24 -6.4690 2.3726 2.4481 C.3 1 noname 0.0599 35 O3 -5.7325 1.6562 -2.5751 O.3 1 noname -0.3783 36 O4 -7.0910 1.2278 3.1365 O.3 1 noname -0.3783 37 H1 4.9277 4.4252 0.5936 H 1 noname 0.1503 38 H2 3.7071 0.6288 0.2048 H 1 noname 0.0440 39 H3 3.5271 1.6250 -1.2592 H 1 noname 0.0440 40 H4 4.6401 0.2360 -1.2592 H 1 noname 0.0440 41 H5 2.3456 2.7798 0.7891 H 1 noname 0.0647 42 H6 4.7936 2.2531 5.1950 H 1 noname 0.0654 43 H7 2.3586 1.6704 5.0468 H 1 noname 0.0630 44 H8 0.2275 2.4225 4.8755 H 1 noname 0.0645 45 H9 -2.1726 2.0140 4.5678 H 1 noname 0.0632 46 H10 -2.6190 2.1518 -2.0601 H 1 noname 0.0493 47 H11 -4.4505 -1.1101 -2.0363 H 1 noname 0.0459 48 H12 -4.8883 -0.5786 -0.2784 H 1 noname 0.0459 49 H13 -4.4875 -0.4927 3.3230 H 1 noname 0.0492 50 H14 -5.0095 3.1725 3.8530 H 1 noname 0.0459 51 H15 -4.5029 3.2135 2.0347 H 1 noname 0.0459 52 H16 -4.3681 2.9432 -3.3435 H 1 noname 0.0582 53 H17 -4.5513 1.2573 -4.1733 H 1 noname 0.0582 54 H18 -1.6897 -0.1343 -2.9340 H 1 noname 0.0247 55 H19 -3.0213 -0.0788 -4.1139 H 1 noname 0.0247 56 H20 -1.7785 1.1955 -4.1139 H 1 noname 0.0247 57 H21 -6.4179 -0.2501 -2.6110 H 1 noname 0.0580 58 H22 -6.5555 0.7036 -0.9875 H 1 noname 0.0580 59 H23 -6.6882 -0.5490 4.0364 H 1 noname 0.0582 60 H24 -6.4568 1.0229 5.0562 H 1 noname 0.0582 61 H25 -3.8258 -0.5285 5.5763 H 1 noname 0.0247 62 H26 -3.0827 1.0111 5.0807 H 1 noname 0.0247 63 H27 -4.6416 1.0111 5.9399 H 1 noname 0.0247 64 H28 -7.0800 3.2249 2.7450 H 1 noname 0.0580 65 H29 -6.4325 2.0659 1.4027 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 13 1 13 11 12 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 8 41 1 46 10 42 1 47 12 43 1 48 15 44 1 49 17 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 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 @SUBSTRUCTURE 1 noname 1