@MOLECULE 125469 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 8.0560 -2.2036 1.5913 S 1 noname -0.0613 2 O1 9.1222 -1.1938 2.2009 O.2 1 noname -0.1932 3 O2 8.7300 -3.0439 0.4218 O.2 1 noname -0.1932 4 N1 6.7114 -1.3123 0.9609 N.3 1 noname 0.0110 5 C1 7.4833 -3.3218 2.8804 C.3 1 noname 0.0604 6 C2 7.1350 -0.5749 -0.2710 C.3 1 noname 0.0290 7 C3 5.4891 -2.1770 0.9741 C.3 1 noname 0.0290 8 C4 6.5510 -1.1606 -1.5842 C.3 1 noname 0.0134 9 C5 4.4949 -1.8285 -0.1609 C.3 1 noname 0.0134 10 N2 5.1508 -1.7515 -1.5205 N.3 1 noname -0.2858 11 C6 4.9743 -3.0119 -2.3434 C.3 1 noname 0.1334 12 C7 5.6222 -2.9947 -3.6775 C.2 1 noname -0.0245 13 C8 3.4967 -3.5003 -2.5569 C.3 1 noname 0.4078 14 C9 6.5831 -3.9920 -3.9814 C.2 1 noname 0.0206 15 C10 5.2831 -2.0397 -4.6809 C.2 1 noname 0.0063 16 F1 2.7817 -2.5246 -3.2022 F 1 noname -0.1688 17 F2 3.4981 -4.6427 -3.3148 F 1 noname -0.1688 18 F3 2.9209 -3.7598 -1.3401 F 1 noname -0.1688 19 N3 7.1573 -3.9928 -5.2106 N.2 1 noname -0.2446 20 C11 5.8820 -2.0263 -5.9533 C.2 1 noname 0.0141 21 C12 6.8461 -3.0625 -6.1614 C.2 1 noname 0.0635 22 C13 5.5288 -0.9956 -6.8891 C.2 1 noname 0.0827 23 N4 7.7197 -3.0276 -7.2077 N.3 1 noname 0.0154 24 N5 6.1339 -0.9234 -8.1152 N.2 1 noname -0.2171 25 N6 4.5809 -0.0412 -6.5694 N.2 1 noname -0.2385 26 C14 8.8647 -2.2784 -7.1555 C.2 1 noname 0.0044 27 C15 5.7862 0.0327 -9.0228 C.2 1 noname 0.0964 28 C16 4.2163 0.9195 -7.4619 C.2 1 noname 0.0686 29 C17 9.7100 -2.3000 -8.3165 C.2 1 noname 0.0025 30 C18 9.2680 -1.4796 -6.0321 C.2 1 noname 0.0228 31 N7 4.8138 0.9286 -8.6869 N.2 1 noname -0.2274 32 N8 6.3867 0.0911 -10.2192 N.3 1 noname -0.0771 33 C19 3.2085 1.9174 -7.1150 C.3 1 noname 0.0696 34 N9 10.8711 -1.5474 -8.2862 N.2 1 noname -0.2146 35 C20 10.4596 -0.7209 -6.0322 C.2 1 noname 0.0783 36 C21 11.2614 -0.7786 -7.2079 C.2 1 noname 0.0787 37 F4 10.8085 -0.0023 -5.0054 F 1 noname -0.1465 38 O3 12.4124 -0.0758 -7.2684 O.3 1 noname -0.2346 39 C22 13.4813 -0.8756 -6.7846 C.3 1 noname 0.0441 40 H1 7.6269 -4.3528 2.5572 H 1 noname 0.0440 41 H2 8.0514 -3.1448 3.7936 H 1 noname 0.0440 42 H3 6.4248 -3.1448 3.0710 H 1 noname 0.0440 43 H4 6.7141 0.4248 -0.1634 H 1 noname 0.0458 44 H5 8.2154 -0.7084 -0.3255 H 1 noname 0.0458 45 H6 5.8469 -3.1877 0.7774 H 1 noname 0.0458 46 H7 4.9840 -1.9508 1.9131 H 1 noname 0.0458 47 H8 6.4632 -0.3152 -2.2666 H 1 noname 0.0444 48 H9 7.1947 -2.0024 -1.8393 H 1 noname 0.0444 49 H10 3.7925 -2.6598 -0.2221 H 1 noname 0.0444 50 H11 4.1313 -0.8219 0.0455 H 1 noname 0.0444 51 H12 5.5416 -3.6974 -1.7139 H 1 noname 0.0614 52 H13 6.8813 -4.7603 -3.2681 H 1 noname 0.0843 53 H14 4.5293 -1.2827 -4.4648 H 1 noname 0.0635 54 H15 7.5149 -3.5667 -8.0368 H 1 noname 0.1358 55 H16 9.4735 -2.8797 -9.2087 H 1 noname 0.0857 56 H17 8.6423 -1.4478 -5.1402 H 1 noname 0.0672 57 H18 5.8312 0.1131 -11.0625 H 1 noname 0.1273 58 H19 7.3947 0.1131 -10.2778 H 1 noname 0.1273 59 H20 3.1312 1.9939 -6.0305 H 1 noname 0.0312 60 H21 3.4971 2.8840 -7.5279 H 1 noname 0.0312 61 H22 2.2448 1.6191 -7.5279 H 1 noname 0.0312 62 H23 13.4745 -0.8704 -5.6946 H 1 noname 0.0535 63 H24 13.3619 -1.8977 -7.1438 H 1 noname 0.0535 64 H25 14.4282 -0.4725 -7.1438 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 13 18 1 19 14 19 1 20 15 20 2 21 19 21 2 22 20 22 1 23 20 21 1 24 21 23 1 25 22 24 2 26 22 25 1 27 23 26 1 28 24 27 1 29 25 28 2 30 26 29 2 31 26 30 1 32 27 31 2 33 27 32 1 34 28 33 1 35 28 31 1 36 29 34 1 37 30 35 2 38 34 36 2 39 35 37 1 40 35 36 1 41 36 38 1 42 38 39 1 43 5 40 1 44 5 41 1 45 5 42 1 46 6 43 1 47 6 44 1 48 7 45 1 49 7 46 1 50 8 47 1 51 8 48 1 52 9 49 1 53 9 50 1 54 11 51 1 55 14 52 1 56 15 53 1 57 23 54 1 58 29 55 1 59 30 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 33 61 1 65 39 62 1 66 39 63 1 67 39 64 1 @SUBSTRUCTURE 1 noname 1