@MOLECULE 122451 48 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.8403 -2.6674 3.0646 Cl 1 noname -0.0357 2 C1 0.1834 -4.2061 2.8489 C.2 1 noname 0.0523 3 N1 -0.8719 -4.6034 3.6417 N.2 1 noname -0.2186 4 C2 0.7305 -5.0584 1.8567 C.2 1 noname 0.0450 5 C3 -1.4757 -5.8379 3.5376 C.2 1 noname 0.0060 6 N2 1.7571 -4.6930 1.0768 N.3 1 noname 0.0937 7 C4 0.1074 -6.3259 1.7543 C.2 1 noname -0.0009 8 C5 -0.9983 -6.7715 2.5613 C.2 1 noname 0.0023 9 S1 1.1693 -3.9545 -0.3130 S 1 noname -0.0973 10 C6 -1.5786 -8.0834 2.3893 C.2 1 noname -0.0692 11 O1 0.2329 -4.9717 -1.0981 O.2 1 noname -0.1952 12 O2 0.3318 -2.6634 0.0866 O.2 1 noname -0.1952 13 C7 2.4943 -3.4920 -1.3246 C.2 1 noname 0.0164 14 N3 -1.2708 -9.0592 1.5034 N.3 1 noname -0.1003 15 C8 -2.6251 -8.6615 3.1296 C.2 1 noname 0.0234 16 C9 3.3729 -2.4986 -0.9083 C.2 1 noname 0.0312 17 C10 2.6803 -4.1139 -2.5538 C.2 1 noname 0.0312 18 C11 -2.0592 -10.1562 1.7034 C.2 1 noname 0.0048 19 C12 -0.3358 -9.0643 0.5038 C.2 1 noname -0.0621 20 N4 -2.8884 -9.8985 2.7004 N.2 1 noname -0.2264 21 C13 4.4375 -2.1270 -1.7212 C.2 1 noname 0.0165 22 C14 3.7449 -3.7423 -3.3666 C.2 1 noname 0.0165 23 C15 -2.0336 -11.3716 0.9900 C.2 1 noname 0.0089 24 C16 -0.1955 -10.2246 -0.3186 C.2 1 noname -0.0211 25 C17 4.6235 -2.7489 -2.9503 C.2 1 noname 0.0511 26 C18 -1.0622 -11.3495 -0.0317 C.2 1 noname 0.0118 27 C19 0.7750 -10.2688 -1.3954 C.2 1 noname -0.0058 28 F1 5.6199 -2.4011 -3.7111 F 1 noname -0.1621 29 C20 0.9256 -11.4327 -2.2336 C.2 1 noname 0.0100 30 C21 1.6561 -9.1652 -1.7096 C.2 1 noname -0.0284 31 N5 1.8508 -11.4382 -3.2374 N.2 1 noname -0.2504 32 C22 2.6184 -9.1528 -2.7433 C.2 1 noname -0.0228 33 C23 2.6675 -10.3607 -3.4961 C.2 1 noname -0.0033 34 H1 -2.3049 -6.0685 4.2065 H 1 noname 0.0846 35 H2 2.6806 -4.9065 1.4257 H 1 noname 0.1507 36 H3 0.5067 -7.0059 1.0018 H 1 noname 0.0648 37 H4 -3.1743 -8.1993 3.9499 H 1 noname 0.0860 38 H5 3.2270 -2.0109 0.0555 H 1 noname 0.0640 39 H6 1.9914 -4.8929 -2.8802 H 1 noname 0.0640 40 H7 0.2771 -8.1734 0.3670 H 1 noname 0.0802 41 H8 5.1264 -1.3480 -1.3947 H 1 noname 0.0653 42 H9 3.8908 -4.2300 -4.3305 H 1 noname 0.0653 43 H10 -2.6829 -12.2211 1.2017 H 1 noname 0.0659 44 H11 -0.9764 -12.2537 -0.6343 H 1 noname 0.0630 45 H12 0.3241 -12.3325 -2.1051 H 1 noname 0.0845 46 H13 1.5884 -8.2569 -1.1108 H 1 noname 0.0630 47 H14 3.2607 -8.2946 -2.9408 H 1 noname 0.0638 48 H15 3.3728 -10.4670 -4.3203 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 13 16 2 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 21 1 22 17 22 2 23 18 23 1 24 18 20 2 25 19 24 2 26 21 25 2 27 22 25 1 28 23 26 2 29 24 27 1 30 24 26 1 31 25 28 1 32 27 29 2 33 27 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 5 34 1 39 6 35 1 40 7 36 1 41 15 37 1 42 16 38 1 43 17 39 1 44 19 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 26 44 1 49 29 45 1 50 30 46 1 51 32 47 1 52 33 48 1 @SUBSTRUCTURE 1 noname 1