@MOLECULE 69455764 53 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.2488 4.0379 -2.8212 Cl 1 noname -0.0845 2 O1 -0.1982 -2.1124 -1.1170 O.3 1 noname -0.3783 3 O2 5.4781 -2.3550 -0.4727 O.3 1 noname -0.2004 4 O3 4.7722 -4.0008 0.8932 O.2 1 noname -0.2520 5 N1 3.3688 -2.2921 0.5142 N.3 1 noname -0.0284 6 N2 -1.8656 -3.0797 0.5692 N.2 1 noname -0.2415 7 C1 0.6861 -0.9896 0.7865 C.3 1 noname 0.0001 8 C2 -0.5817 -1.1370 -0.1238 C.3 1 noname 0.1349 9 C3 1.8994 -0.2344 0.1126 C.3 1 noname -0.0335 10 C4 1.0673 -2.3104 1.5386 C.3 1 noname -0.0335 11 C5 3.3191 -0.7901 0.4442 C.3 1 noname 0.0085 12 C6 2.1505 -3.1201 0.7859 C.3 1 noname 0.0085 13 C7 -1.0293 0.1644 -0.7692 C.2 1 noname -0.0383 14 C8 -1.7032 -1.7170 0.6951 C.2 1 noname 0.0134 15 C9 -1.4036 1.3381 0.0032 C.2 1 noname -0.0318 16 C10 -2.5363 -1.0278 1.6477 C.2 1 noname -0.0077 17 C11 -1.4299 1.3559 1.4843 C.3 1 noname 0.0143 18 C12 -2.4964 0.4028 2.0655 C.3 1 noname 0.0195 19 C13 -1.0762 0.2523 -2.1999 C.2 1 noname -0.0374 20 C14 4.5429 -2.9102 0.3272 C.2 1 noname 0.0510 21 C15 -1.7762 2.5675 -0.6251 C.2 1 noname -0.0267 22 C16 -3.5208 -1.7887 2.3318 C.2 1 noname -0.0419 23 C17 -1.4597 1.4697 -2.8225 C.2 1 noname -0.0311 24 C18 -1.8023 2.6088 -2.0438 C.2 1 noname -0.0133 25 C19 -2.7783 -3.8302 1.2431 C.2 1 noname -0.0091 26 C20 -3.6622 -3.1862 2.1415 C.2 1 noname -0.0277 27 C21 6.3867 -3.1831 -1.1834 C.3 1 noname 0.0549 28 C22 7.3340 -2.3098 -2.0086 C.3 1 noname -0.0409 29 H1 0.3646 -0.3156 1.5805 H 1 noname 0.0341 30 H2 0.1768 -2.9258 1.6663 H 1 noname 0.0284 31 H3 1.5009 -2.0154 2.4942 H 1 noname 0.0284 32 H4 1.7602 -0.2150 -0.9683 H 1 noname 0.0284 33 H5 1.8588 0.8180 0.3933 H 1 noname 0.0284 34 H6 1.7419 -3.4853 -0.1563 H 1 noname 0.0436 35 H7 2.4324 -4.0262 1.3223 H 1 noname 0.0436 36 H8 3.6616 -0.3707 1.3902 H 1 noname 0.0436 37 H9 4.0663 -0.4239 -0.2598 H 1 noname 0.0436 38 H10 -1.6215 2.3709 1.8322 H 1 noname 0.0319 39 H11 -0.4756 0.9512 1.8217 H 1 noname 0.0319 40 H12 -3.4849 0.8451 1.9419 H 1 noname 0.0320 41 H13 -2.4186 0.4188 3.1526 H 1 noname 0.0320 42 H14 0.5763 -1.7813 -1.6181 H 1 noname 0.2119 43 H15 -0.8343 -0.5585 -2.7695 H 1 noname 0.0627 44 H16 -2.0159 3.3896 -0.0708 H 1 noname 0.0641 45 H17 -4.1472 -1.3138 2.9818 H 1 noname 0.0626 46 H18 -1.4898 1.5276 -3.8405 H 1 noname 0.0638 47 H19 -2.8248 -4.8395 1.1035 H 1 noname 0.0839 48 H20 -4.3808 -3.7130 2.6380 H 1 noname 0.0638 49 H21 5.8315 -3.8452 -1.8478 H 1 noname 0.0570 50 H22 6.9646 -3.7786 -0.4767 H 1 noname 0.0570 51 H23 8.0315 -2.9455 -2.5542 H 1 noname 0.0254 52 H24 6.7562 -1.7143 -2.7154 H 1 noname 0.0254 53 H25 7.8893 -1.6477 -1.3443 H 1 noname 0.0254 @BOND 1 1 24 1 2 2 8 1 3 2 42 1 4 3 20 1 5 3 27 1 6 4 20 2 7 5 11 1 8 5 12 1 9 5 20 1 10 6 14 1 11 6 25 2 12 7 8 1 13 7 9 1 14 7 10 1 15 7 29 1 16 8 13 1 17 8 14 1 18 9 11 1 19 9 32 1 20 9 33 1 21 10 12 1 22 10 30 1 23 10 31 1 24 11 36 1 25 11 37 1 26 12 34 1 27 12 35 1 28 13 15 2 29 13 19 1 30 14 16 2 31 15 17 1 32 15 21 1 33 16 18 1 34 16 22 1 35 17 18 1 36 17 38 1 37 17 39 1 38 18 40 1 39 18 41 1 40 19 23 2 41 19 43 1 42 21 24 2 43 21 44 1 44 22 26 2 45 22 45 1 46 23 24 1 47 23 46 1 48 25 26 1 49 25 47 1 50 26 48 1 51 27 28 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1