@MOLECULE 16673 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.3872 2.7236 -2.8231 Cl 1 noname -0.0748 2 C1 -3.9143 3.4786 -2.4964 C.2 1 noname 0.0216 3 C2 -3.2683 3.2183 -1.2471 C.2 1 noname 0.0292 4 C3 -3.3558 4.3571 -3.4800 C.2 1 noname -0.0118 5 C4 -2.0212 3.8626 -0.9718 C.2 1 noname 0.0099 6 C5 -3.8698 2.3130 -0.2723 C.3 1 noname 0.4176 7 C6 -2.1069 4.9957 -3.2049 C.2 1 noname -0.0220 8 C7 -1.4482 4.7616 -1.9585 C.2 1 noname -0.0099 9 F1 -4.6893 3.0235 0.5663 F 1 noname -0.1660 10 F2 -2.8813 1.7074 0.4596 F 1 noname -0.1660 11 F3 -4.6036 1.3580 -0.9275 F 1 noname -0.1660 12 N1 -0.2964 5.4830 -1.8370 N.3 1 noname -0.1253 13 C8 0.0982 5.8992 -0.5637 C.2 1 noname 0.1198 14 O1 -0.7414 5.7246 0.3457 O.2 1 noname -0.2544 15 N2 1.3090 6.4869 -0.1663 N.3 1 noname -0.1286 16 C9 1.5240 6.8037 1.1448 C.2 1 noname -0.0277 17 C10 2.7230 7.5542 1.3253 C.2 1 noname -0.0222 18 C11 0.6143 6.5230 2.2368 C.2 1 noname -0.0222 19 C12 3.0652 8.0097 2.6254 C.2 1 noname -0.0153 20 C13 0.9277 6.9850 3.5320 C.2 1 noname -0.0153 21 C14 2.1665 7.6790 3.6923 C.2 1 noname 0.0054 22 O2 2.6132 7.7879 4.9796 O.3 1 noname -0.2016 23 C15 3.3115 6.6962 5.5107 C.2 1 noname 0.0370 24 C16 3.7119 6.9217 6.8610 C.2 1 noname 0.0471 25 C17 3.6338 5.4640 4.8124 C.2 1 noname 0.0202 26 C18 4.4595 5.8980 7.5116 C.2 1 noname 0.0559 27 C19 4.3791 4.4701 5.4999 C.2 1 noname 0.0203 28 N3 4.7460 4.7501 6.7997 N.2 1 noname -0.2259 29 C20 4.8880 6.0505 8.8251 C.2 1 noname 0.0408 30 O3 5.5428 5.1408 9.3785 O.2 1 noname -0.2855 31 N4 4.5991 7.1726 9.4981 N.3 1 noname -0.0706 32 C21 5.0337 7.3273 10.8305 C.3 1 noname -0.0085 33 H1 -3.8727 4.5367 -4.4226 H 1 noname 0.0638 34 H2 -1.5157 3.6715 -0.0252 H 1 noname 0.0646 35 H3 -1.6580 5.6595 -3.9437 H 1 noname 0.0639 36 H4 0.2454 5.7013 -2.6610 H 1 noname 0.1385 37 H5 2.0388 6.6853 -0.8358 H 1 noname 0.1385 38 H6 3.3714 7.7775 0.4780 H 1 noname 0.0640 39 H7 -0.3081 5.9628 2.0835 H 1 noname 0.0640 40 H8 3.9746 8.5858 2.7965 H 1 noname 0.0650 41 H9 0.2474 6.8145 4.3664 H 1 noname 0.0650 42 H10 3.4551 7.8460 7.3786 H 1 noname 0.0674 43 H11 3.3198 5.2870 3.7837 H 1 noname 0.0666 44 H12 4.6611 3.5212 5.0437 H 1 noname 0.0840 45 H13 4.0681 7.8826 9.0142 H 1 noname 0.1310 46 H14 5.1806 6.3457 11.2810 H 1 noname 0.0396 47 H15 5.9743 7.8779 10.8443 H 1 noname 0.0396 48 H16 4.2821 7.8779 11.3963 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 26 29 1 31 27 28 1 32 29 30 2 33 29 31 1 34 31 32 1 35 4 33 1 36 5 34 1 37 7 35 1 38 12 36 1 39 15 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 24 42 1 45 25 43 1 46 27 44 1 47 31 45 1 48 32 46 1 49 32 47 1 50 32 48 1 @SUBSTRUCTURE 1 noname 1