@MOLECULE 91826859 55 59 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0942 2.4836 -0.9936 S.3 1 noname -0.0859 2 F1 -2.4939 -3.0794 1.7691 F 1 noname -0.1661 3 F2 -2.4065 -1.6534 3.4929 F 1 noname -0.1661 4 F3 -4.1521 -1.6101 2.0918 F 1 noname -0.1661 5 O1 2.2062 -2.2236 0.3711 O.2 1 noname -0.2708 6 N1 6.2519 2.7904 4.1054 N.3 1 noname -0.2977 7 N2 5.0567 0.2779 3.3182 N.3 1 noname -0.2999 8 N3 1.4764 0.0382 0.2792 N.3 1 noname -0.1060 9 C1 7.0801 1.5633 4.0400 C.3 1 noname 0.0225 10 C2 8.3871 2.2994 3.7651 C.3 1 noname -0.0351 11 C3 6.5191 0.5062 3.0607 C.3 1 noname 0.0139 12 C4 6.8352 3.5645 5.2079 C.3 1 noname -0.0013 13 C5 8.2952 3.5288 4.7147 C.3 1 noname -0.0389 14 C6 4.7777 2.8075 3.8910 C.3 1 noname 0.0114 15 C7 4.2458 1.3604 3.9992 C.3 1 noname 0.0111 16 C8 4.4277 -0.1941 2.0573 C.3 1 noname 0.0066 17 C9 3.0192 -0.8345 2.1964 C.3 1 noname 0.0349 18 C10 2.2223 -1.0889 0.8952 C.2 1 noname 0.1447 19 C11 0.0550 0.0938 0.4668 C.2 1 noname 0.0160 20 C12 2.2080 0.9640 -0.5348 C.2 1 noname 0.0064 21 C13 -0.7699 1.1002 -0.1892 C.2 1 noname 0.0059 22 C14 1.6212 2.2040 -1.0135 C.2 1 noname 0.0035 23 C15 -0.6820 -0.8466 1.2842 C.2 1 noname 0.0102 24 C16 3.5782 0.7538 -0.9384 C.2 1 noname -0.0238 25 C17 -2.1022 -0.8395 1.3504 C.2 1 noname 0.0015 26 C18 -2.1916 1.1045 -0.1773 C.2 1 noname -0.0182 27 C19 2.3569 3.2478 -1.6350 C.2 1 noname -0.0278 28 C20 -2.8432 0.1138 0.5994 C.2 1 noname -0.0174 29 C21 4.3344 1.7575 -1.6020 C.2 1 noname -0.0501 30 C22 3.7308 3.0033 -1.9081 C.2 1 noname -0.0517 31 C23 -2.7993 -1.8104 2.1888 C.3 1 noname 0.4161 32 H1 7.1839 0.9618 4.9641 H 1 noname 0.0480 33 H2 8.4014 2.6402 2.7299 H 1 noname 0.0283 34 H3 9.2725 1.6869 3.9354 H 1 noname 0.0283 35 H4 6.6581 0.8504 2.0358 H 1 noname 0.0446 36 H5 7.0738 -0.4315 3.0926 H 1 noname 0.0446 37 H6 6.4636 4.5884 5.1694 H 1 noname 0.0430 38 H7 6.6893 3.0553 6.1606 H 1 noname 0.0430 39 H8 8.5116 4.4380 4.1538 H 1 noname 0.0280 40 H9 8.9547 3.4406 5.5781 H 1 noname 0.0280 41 H10 4.3065 3.4259 4.6550 H 1 noname 0.0444 42 H11 4.5872 3.1254 2.8659 H 1 noname 0.0444 43 H12 3.2171 1.3236 3.6407 H 1 noname 0.0443 44 H13 4.3203 1.1424 5.0646 H 1 noname 0.0443 45 H14 4.3840 0.6281 1.3430 H 1 noname 0.0435 46 H15 5.0800 -0.9366 1.5976 H 1 noname 0.0435 47 H16 2.4156 -0.2394 2.8817 H 1 noname 0.0374 48 H17 3.2254 -1.7993 2.6598 H 1 noname 0.0374 49 H18 -0.1658 -1.5364 1.8302 H 1 noname 0.0646 50 H19 4.0180 -0.1450 -0.7407 H 1 noname 0.0639 51 H20 -2.7229 1.7948 -0.7079 H 1 noname 0.0635 52 H21 1.9178 4.1364 -1.8756 H 1 noname 0.0635 53 H22 -3.8626 0.0842 0.6199 H 1 noname 0.0629 54 H23 5.3064 1.5825 -1.8568 H 1 noname 0.0623 55 H24 4.2940 3.7398 -2.3332 H 1 noname 0.0623 @BOND 1 1 21 1 2 1 22 1 3 2 31 1 4 3 31 1 5 4 31 1 6 5 18 2 7 6 9 1 8 6 12 1 9 6 14 1 10 7 11 1 11 7 15 1 12 7 16 1 13 8 18 1 14 8 19 1 15 8 20 1 16 9 10 1 17 9 11 1 18 9 32 1 19 10 13 1 20 10 33 1 21 10 34 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 39 1 28 13 40 1 29 14 15 1 30 14 41 1 31 14 42 1 32 15 43 1 33 15 44 1 34 16 17 1 35 16 45 1 36 16 46 1 37 17 18 1 38 17 47 1 39 17 48 1 40 19 21 2 41 19 23 1 42 20 22 1 43 20 24 2 44 21 26 1 45 22 27 2 46 23 25 2 47 23 49 1 48 24 29 1 49 24 50 1 50 25 28 1 51 25 31 1 52 26 28 2 53 26 51 1 54 27 30 1 55 27 52 1 56 28 53 1 57 29 30 2 58 29 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1