@MOLECULE 50351950 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.3018 -5.2273 -2.2652 Cl 1 noname -0.0349 2 C1 0.2042 -3.9618 -2.0661 C.2 1 noname 0.0604 3 N1 0.6795 -2.6641 -2.0261 N.2 1 noname -0.2168 4 C2 -1.1804 -4.2644 -1.9447 C.2 1 noname 0.0468 5 C3 -0.1204 -1.5656 -1.8762 C.2 1 noname 0.0150 6 N2 -1.6541 -5.5172 -1.9845 N.3 1 noname 0.0938 7 C4 -2.0124 -3.1414 -1.7794 C.2 1 noname 0.0083 8 C5 -1.5249 -1.7812 -1.7494 C.2 1 noname 0.0054 9 S1 -2.0142 -5.9296 -3.5728 S 1 noname -0.0972 10 C6 -2.4047 -0.6657 -1.5929 C.2 1 noname 0.0366 11 O1 -3.1769 -4.9896 -4.1138 O.2 1 noname -0.1952 12 O2 -0.7186 -5.7431 -4.4755 O.2 1 noname -0.1952 13 C7 -2.5296 -7.5798 -3.6375 C.2 1 noname 0.0164 14 N3 -1.9542 0.4670 -0.9603 N.2 1 noname -0.2708 15 C8 -3.7533 -0.7061 -2.0951 C.2 1 noname 0.0349 16 C9 -3.0408 -8.1024 -4.8197 C.2 1 noname 0.0312 17 C10 -2.4324 -8.3830 -2.5072 C.2 1 noname 0.0312 18 N4 -2.7392 1.5017 -0.8070 N.3 1 noname -0.1008 19 C11 -4.5942 0.4026 -1.9180 C.2 1 noname 0.0258 20 C12 -3.4549 -9.4282 -4.8717 C.2 1 noname 0.0165 21 C13 -2.8465 -9.7089 -2.5592 C.2 1 noname 0.0165 22 C14 -4.0139 1.5012 -1.2534 C.2 1 noname 0.0167 23 C15 -2.4741 2.6707 -0.2279 C.2 1 noname -0.1226 24 C16 -3.3577 -10.2315 -3.7414 C.2 1 noname 0.0511 25 N5 -4.5786 2.6684 -0.9664 N.2 1 noname -0.1975 26 C17 -3.6536 3.4093 -0.3342 C.2 1 noname 0.0407 27 F1 -3.7453 -11.4725 -3.7901 F 1 noname -0.1621 28 N6 -3.8341 4.6567 0.1210 N.3 1 noname -0.1102 29 H1 0.3352 -0.5755 -1.8587 H 1 noname 0.0847 30 H2 -1.7191 -5.9980 -1.0986 H 1 noname 0.1507 31 H3 -3.0798 -3.3334 -1.6699 H 1 noname 0.0648 32 H4 -4.1408 -1.5831 -2.6136 H 1 noname 0.0647 33 H5 -3.1170 -7.4725 -5.7060 H 1 noname 0.0640 34 H6 -2.0315 -7.9732 -1.5802 H 1 noname 0.0640 35 H7 -5.6252 0.4100 -2.2716 H 1 noname 0.0660 36 H8 -3.8558 -9.8380 -5.7987 H 1 noname 0.0653 37 H9 -2.7703 -10.3388 -1.6729 H 1 noname 0.0653 38 H10 -1.5232 2.9539 0.2233 H 1 noname 0.0848 39 H11 -3.0364 5.2520 0.2925 H 1 noname 0.1258 40 H12 -4.7677 5.0015 0.2925 H 1 noname 0.1258 @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 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 1 24 19 22 1 25 20 24 2 26 21 24 1 27 22 25 2 28 23 26 2 29 24 27 1 30 25 26 1 31 26 28 1 32 5 29 1 33 6 30 1 34 7 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 19 35 1 39 20 36 1 40 21 37 1 41 23 38 1 42 28 39 1 43 28 40 1 @SUBSTRUCTURE 1 noname 1