@MOLECULE 125363 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6613 1.4026 0.0734 Cl 1 noname -0.0786 2 C1 1.9824 1.2391 0.0463 C.2 1 noname 0.0040 3 C2 1.1360 2.3624 0.0383 C.2 1 noname 0.0413 4 C3 1.3688 -0.0263 0.0306 C.2 1 noname 0.0269 5 N1 -0.2147 2.1868 0.0163 N.2 1 noname -0.2376 6 C4 -0.0574 -0.2243 0.0073 C.2 1 noname 0.0213 7 C5 -0.8775 0.9819 0.0002 C.2 1 noname 0.0653 8 C6 -0.4167 -1.6142 -0.0050 C.2 1 noname 0.0828 9 N2 -2.2194 1.3654 -0.0191 N.3 1 noname 0.0145 10 N3 -1.7163 -2.0187 -0.0273 N.2 1 noname -0.2166 11 N4 0.5552 -2.6055 0.0056 N.2 1 noname -0.2380 12 C7 -3.5301 0.9872 -0.0415 C.2 1 noname 0.0003 13 C8 -2.0569 -3.3381 -0.0389 C.2 1 noname 0.0965 14 C9 0.2470 -3.9282 -0.0056 C.2 1 noname 0.0687 15 C10 -4.5220 2.0264 -0.0521 C.2 1 noname 0.0053 16 C11 -4.0125 -0.3474 -0.0554 C.2 1 noname -0.0297 17 N5 -1.0682 -4.2655 -0.0278 N.2 1 noname -0.2269 18 N6 -3.3437 -3.7114 -0.0609 N.3 1 noname -0.0771 19 C12 1.2906 -4.9492 0.0060 C.3 1 noname 0.0696 20 N7 -5.8666 1.6750 -0.0749 N.2 1 noname -0.2330 21 C13 -5.3863 -0.7107 -0.0787 C.2 1 noname -0.0041 22 C14 -6.3108 0.3664 -0.0881 C.2 1 noname 0.0111 23 N8 -7.6262 0.1121 -0.1099 N.3 1 noname -0.1183 24 C15 -8.4839 0.9689 0.4610 C.2 1 noname 0.1329 25 O1 -9.7110 0.7316 0.4406 O.2 1 noname -0.2760 26 C16 -7.9851 2.1795 1.1069 C.3 1 noname 0.0099 27 H1 1.5305 3.3784 0.0494 H 1 noname 0.0855 28 H2 2.0289 -0.8936 0.0369 H 1 noname 0.0647 29 H3 -2.2608 2.3745 -0.0149 H 1 noname 0.1358 30 H4 -4.2541 3.0829 -0.0429 H 1 noname 0.0857 31 H5 -3.2755 -1.1504 -0.0476 H 1 noname 0.0641 32 H6 -4.0723 -3.0121 -0.0692 H 1 noname 0.1273 33 H7 -3.5849 -4.6921 -0.0692 H 1 noname 0.1273 34 H8 1.5445 -5.1976 1.0365 H 1 noname 0.0312 35 H9 0.9308 -5.8423 -0.5050 H 1 noname 0.0312 36 H10 2.1755 -4.5699 -0.5050 H 1 noname 0.0312 37 H11 -5.7109 -1.7512 -0.0887 H 1 noname 0.0656 38 H12 -7.9713 -0.7254 -0.5567 H 1 noname 0.1386 39 H13 -8.0341 2.0604 2.1892 H 1 noname 0.0324 40 H14 -6.9515 2.3519 0.8068 H 1 noname 0.0324 41 H15 -8.5972 3.0300 0.8068 H 1 noname 0.0324 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 14 17 1 21 15 20 1 22 16 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 3 27 1 30 4 28 1 31 9 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 18 33 1 36 19 34 1 37 19 35 1 38 19 36 1 39 21 37 1 40 23 38 1 41 26 39 1 42 26 40 1 43 26 41 1 @SUBSTRUCTURE 1 noname 1