@MOLECULE 72710794 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.6167 -0.2270 6.2263 Cl 1 noname -0.0836 2 O1 -1.8406 5.2757 4.3533 O.3 1 noname -0.2660 3 O2 0.4962 5.0767 3.8001 O.2 1 noname -0.2938 4 N1 5.1232 2.6247 3.6599 N.3 1 noname -0.3016 5 N2 1.6947 3.2102 4.1361 N.3 1 noname -0.0728 6 N3 -3.9736 1.4950 6.2500 N.3 1 noname -0.1414 7 C1 3.6481 4.5340 4.7824 C.3 1 noname -0.0218 8 C2 2.8508 3.8241 3.6121 C.3 1 noname 0.0300 9 C3 4.9827 5.1440 4.1770 C.3 1 noname -0.0360 10 C4 4.0591 3.4561 5.8673 C.3 1 noname -0.0360 11 C5 3.7793 2.7216 2.9435 C.3 1 noname 0.0144 12 C6 4.8579 2.2925 5.1337 C.3 1 noname -0.0014 13 C7 5.8504 3.9737 3.5184 C.3 1 noname -0.0014 14 C8 -1.5910 7.6010 4.9332 C.3 1 noname -0.0173 15 C9 -1.2587 8.5470 6.0889 C.3 1 noname -0.0479 16 C10 -0.1997 8.2300 5.0310 C.3 1 noname -0.0479 17 C11 -1.5321 6.1537 5.4259 C.3 1 noname 0.0562 18 C12 0.5444 3.8943 4.2025 C.2 1 noname 0.0177 19 C13 -0.5954 3.2890 4.7190 C.2 1 noname -0.0101 20 C14 -1.7886 3.9986 4.7880 C.2 1 noname 0.0392 21 C15 -0.5419 1.9741 5.1666 C.2 1 noname 0.0198 22 C16 -2.9283 3.3934 5.3045 C.2 1 noname -0.0177 23 C17 -1.6816 1.3689 5.6831 C.2 1 noname -0.0243 24 C18 -2.8748 2.0785 5.7520 C.2 1 noname 0.0214 25 H1 3.0476 5.3086 5.2595 H 1 noname 0.0320 26 H2 2.5415 4.5411 2.8516 H 1 noname 0.0485 27 H3 4.7319 5.8828 3.4159 H 1 noname 0.0283 28 H4 5.5711 5.6459 4.9451 H 1 noname 0.0283 29 H5 3.1615 3.0452 6.3295 H 1 noname 0.0283 30 H6 4.6714 3.9516 6.6208 H 1 noname 0.0283 31 H7 3.2780 1.7543 2.9790 H 1 noname 0.0447 32 H8 3.9845 3.0106 1.9128 H 1 noname 0.0447 33 H9 6.0111 4.1908 2.4624 H 1 noname 0.0430 34 H10 6.7928 3.8952 4.0604 H 1 noname 0.0430 35 H11 4.2906 1.3642 5.2005 H 1 noname 0.0430 36 H12 5.7990 2.1877 5.6736 H 1 noname 0.0430 37 H13 -2.1092 7.9436 4.0376 H 1 noname 0.0326 38 H14 -1.6886 9.5287 5.8899 H 1 noname 0.0270 39 H15 -0.8202 8.2568 7.0436 H 1 noname 0.0270 40 H16 -0.1266 9.0612 4.3296 H 1 noname 0.0270 41 H17 0.6318 7.7384 5.5360 H 1 noname 0.0270 42 H18 1.7320 2.2926 4.4484 H 1 noname 0.1317 43 H19 -2.2552 6.0137 6.2294 H 1 noname 0.0574 44 H20 -0.5304 5.9365 5.7966 H 1 noname 0.0574 45 H21 0.3337 1.4534 5.1160 H 1 noname 0.0647 46 H22 -3.8039 3.9141 5.3551 H 1 noname 0.0667 47 H23 -4.7123 2.1232 6.2263 H 1 noname 0.1243 48 H24 -4.1951 0.7152 5.7174 H 1 noname 0.1243 @BOND 1 1 23 1 2 2 17 1 3 2 20 1 4 3 18 2 5 4 11 1 6 4 12 1 7 4 13 1 8 8 5 1 9 5 18 1 10 5 42 1 11 6 24 1 12 6 47 1 13 6 48 1 14 7 8 1 15 7 9 1 16 7 10 1 17 7 25 1 18 8 11 1 19 8 26 1 20 9 13 1 21 9 27 1 22 9 28 1 23 10 12 1 24 10 29 1 25 10 30 1 26 11 31 1 27 11 32 1 28 12 35 1 29 12 36 1 30 13 33 1 31 13 34 1 32 14 15 1 33 14 16 1 34 14 17 1 35 14 37 1 36 15 16 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 17 43 1 42 17 44 1 43 18 19 1 44 19 20 1 45 19 21 2 46 20 22 2 47 21 23 1 48 21 45 1 49 22 24 1 50 22 46 1 51 23 24 2 @SUBSTRUCTURE 1 noname 1