@MOLECULE 50357653 50 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.0497 -1.6119 2.8164 Cl 1 noname -0.0366 2 C1 5.1310 -2.8191 2.3478 C.2 1 noname 0.0506 3 N1 5.0479 -4.0622 2.9353 N.2 1 noname -0.2213 4 C2 6.1072 -2.5305 1.3557 C.2 1 noname 0.0421 5 C3 5.8844 -5.1068 2.6185 C.2 1 noname -0.0003 6 N2 6.2118 -1.3312 0.7672 N.3 1 noname 0.0935 7 C4 6.9643 -3.6217 1.0398 C.2 1 noname -0.0074 8 C5 6.9146 -4.9533 1.6340 C.2 1 noname -0.0062 9 S1 5.2463 -1.2959 -0.6073 S 1 noname -0.0973 10 C6 7.8096 -6.0773 1.2977 C.2 1 noname -0.0356 11 O1 3.7379 -1.0179 -0.1884 O.2 1 noname -0.1952 12 O2 5.3392 -2.6953 -1.3563 O.2 1 noname -0.1952 13 C7 5.7924 -0.0392 -1.6634 C.2 1 noname 0.0164 14 C8 8.8049 -5.8514 0.3145 C.2 1 noname -0.0185 15 C9 7.7884 -7.4051 1.8648 C.2 1 noname -0.0323 16 C10 6.9859 -0.1869 -2.3605 C.2 1 noname 0.0312 17 C11 5.0378 1.1182 -1.8149 C.2 1 noname 0.0312 18 C12 9.7535 -6.7944 -0.1445 C.2 1 noname 0.0104 19 C13 8.6944 -8.4405 1.4821 C.2 1 noname -0.0095 20 C14 7.4247 0.8228 -3.2091 C.2 1 noname 0.0165 21 C15 5.4765 2.1279 -2.6635 C.2 1 noname 0.0165 22 C16 9.6604 -8.1002 0.4778 C.2 1 noname 0.0378 23 C17 10.7522 -6.4922 -1.1624 C.2 1 noname -0.0127 24 C18 6.6700 1.9802 -3.3606 C.2 1 noname 0.0511 25 N3 10.5514 -9.0556 0.0755 N.2 1 noname -0.2475 26 C19 10.9379 -5.1736 -1.8728 C.2 1 noname -0.0200 27 C20 11.6173 -7.5935 -1.4813 C.2 1 noname -0.0199 28 F1 7.0807 2.9252 -4.1549 F 1 noname -0.1621 29 C21 11.5181 -8.8600 -0.8697 C.2 1 noname -0.0026 30 C22 11.9624 -4.9454 -2.8830 C.2 1 noname -0.0115 31 C23 10.0802 -4.0419 -1.5730 C.2 1 noname -0.0115 32 C24 12.0975 -3.6704 -3.5302 C.2 1 noname 0.0016 33 C25 10.2146 -2.7797 -2.2142 C.2 1 noname 0.0016 34 N4 11.2163 -2.6710 -3.1548 N.2 1 noname -0.2520 35 H1 5.7320 -6.0495 3.1440 H 1 noname 0.0846 36 H2 6.8238 -0.6653 1.2167 H 1 noname 0.1507 37 H3 7.7205 -3.4213 0.2808 H 1 noname 0.0647 38 H4 8.8446 -4.8576 -0.1313 H 1 noname 0.0636 39 H5 7.0448 -7.6397 2.6265 H 1 noname 0.0629 40 H6 7.5777 -1.0945 -2.2417 H 1 noname 0.0640 41 H7 4.1019 1.2341 -1.2683 H 1 noname 0.0640 42 H8 8.6511 -9.4330 1.9305 H 1 noname 0.0645 43 H9 8.3606 0.7069 -3.7557 H 1 noname 0.0653 44 H10 4.8847 3.0355 -2.7823 H 1 noname 0.0653 45 H11 12.3958 -7.4601 -2.2325 H 1 noname 0.0645 46 H12 12.1849 -9.6832 -1.1261 H 1 noname 0.0839 47 H13 12.6447 -5.7484 -3.1617 H 1 noname 0.0645 48 H14 9.2930 -4.1455 -0.8263 H 1 noname 0.0645 49 H15 12.8522 -3.4659 -4.2895 H 1 noname 0.0839 50 H16 9.5731 -1.9267 -1.9927 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 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 2 24 19 22 1 25 20 24 2 26 21 24 1 27 22 25 2 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 27 29 2 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 5 35 1 40 6 36 1 41 7 37 1 42 14 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 27 45 1 50 29 46 1 51 30 47 1 52 31 48 1 53 32 49 1 54 33 50 1 @SUBSTRUCTURE 1 noname 1