@MOLECULE 71315944 67 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5481 -2.3296 6.3948 Cl 1 noname -0.0832 2 Cl2 3.1320 -7.4989 -2.2537 Cl 1 noname -0.0835 3 Cl3 1.3732 -7.9249 9.2156 Cl 1 noname -0.0848 4 O1 1.9570 -0.3991 0.7062 O.3 1 noname -0.3942 5 N1 4.8059 -1.3020 0.8401 N.3 1 noname -0.2940 6 C1 3.8816 -1.0971 2.0208 C.3 1 noname 0.0587 7 C2 3.3127 -2.3132 2.7533 C.2 1 noname -0.0178 8 C3 3.1482 -3.7160 2.3662 C.2 1 noname -0.0125 9 C4 6.0450 -2.0924 1.0407 C.3 1 noname -0.0011 10 C5 4.6819 -0.7868 -0.5450 C.3 1 noname -0.0011 11 C6 2.5923 -4.6530 3.2717 C.2 1 noname -0.0136 12 C7 2.7740 -0.0226 1.8049 C.3 1 noname 0.0630 13 C8 3.3276 -4.5015 1.1845 C.2 1 noname -0.0222 14 C9 6.9136 -1.4180 2.1045 C.3 1 noname -0.0406 15 C10 4.6625 0.7429 -0.5203 C.3 1 noname -0.0406 16 C11 2.7406 -5.9863 2.8257 C.2 1 noname -0.0192 17 C12 3.0403 -5.8630 1.4612 C.2 1 noname -0.0147 18 C13 2.8561 -1.9899 4.0685 C.2 1 noname -0.0118 19 C14 1.9225 -4.1767 4.4316 C.2 1 noname -0.0083 20 C15 2.1396 -2.8657 4.8866 C.2 1 noname -0.0050 21 C16 4.5346 1.2744 -1.9493 C.3 1 noname -0.0549 22 C17 8.1916 -2.2332 2.3114 C.3 1 noname -0.0549 23 C18 3.5661 -4.1238 -0.1496 C.2 1 noname -0.0314 24 C19 3.0081 -6.8529 0.4188 C.2 1 noname -0.0087 25 C20 2.6985 -7.1729 3.4911 C.2 1 noname -0.0308 26 C21 3.5925 -5.1019 -1.1693 C.2 1 noname -0.0216 27 C22 3.2811 -6.4444 -0.9227 C.2 1 noname -0.0062 28 C23 4.5152 2.8041 -1.9246 C.3 1 noname -0.0653 29 C24 9.0602 -1.5588 3.3752 C.3 1 noname -0.0653 30 C25 2.5601 -7.4494 4.8724 C.2 1 noname -0.0401 31 C26 2.0254 -8.6819 5.3355 C.2 1 noname -0.0395 32 C27 2.9735 -6.5232 5.8573 C.2 1 noname -0.0395 33 C28 1.6957 -8.8600 6.6993 C.2 1 noname -0.0239 34 C29 2.5643 -6.6441 7.1935 C.2 1 noname -0.0239 35 C30 1.8980 -7.8054 7.6115 C.2 1 noname -0.0124 36 H1 4.5228 -0.5870 2.7596 H 1 noname 0.0542 37 H2 5.7849 -3.0989 1.3686 H 1 noname 0.0430 38 H3 6.5969 -2.1473 0.1023 H 1 noname 0.0430 39 H4 3.7565 -1.1548 -0.9880 H 1 noname 0.0430 40 H5 5.5300 -1.1299 -1.1375 H 1 noname 0.0430 41 H6 2.1619 0.0539 2.7035 H 1 noname 0.0583 42 H7 3.2386 0.9417 1.5986 H 1 noname 0.0583 43 H8 6.3617 -1.3631 3.0428 H 1 noname 0.0279 44 H9 7.1737 -0.4115 1.7766 H 1 noname 0.0279 45 H10 3.8145 1.0860 0.0723 H 1 noname 0.0279 46 H11 5.5880 1.1109 -0.0772 H 1 noname 0.0279 47 H12 3.0021 -1.0423 4.4718 H 1 noname 0.0641 48 H13 1.2925 -4.7795 4.9661 H 1 noname 0.0644 49 H14 7.9315 -3.2397 2.6393 H 1 noname 0.0264 50 H15 8.7435 -2.2881 1.3730 H 1 noname 0.0264 51 H16 3.6092 0.9064 -2.3923 H 1 noname 0.0264 52 H17 5.3827 0.9313 -2.5418 H 1 noname 0.0264 53 H18 3.6412 -3.1612 -0.3848 H 1 noname 0.0629 54 H19 2.7463 -7.8415 0.6104 H 1 noname 0.0644 55 H20 2.7987 -7.9886 2.9316 H 1 noname 0.0635 56 H21 1.2605 0.2767 0.5704 H 1 noname 0.2101 57 H22 3.7902 -4.8188 -2.1362 H 1 noname 0.0638 58 H23 4.4241 3.1828 -2.9426 H 1 noname 0.0230 59 H24 9.9707 -2.1396 3.5226 H 1 noname 0.0230 60 H25 8.5083 -1.5039 4.3135 H 1 noname 0.0230 61 H26 9.3203 -0.5523 3.0473 H 1 noname 0.0230 62 H27 3.6671 3.1472 -1.3320 H 1 noname 0.0230 63 H28 5.4406 3.1721 -1.4816 H 1 noname 0.0230 64 H29 1.8628 -9.4593 4.6874 H 1 noname 0.0629 65 H30 3.5535 -5.7255 5.6023 H 1 noname 0.0629 66 H31 1.3034 -9.7468 7.0188 H 1 noname 0.0638 67 H32 2.7590 -5.8828 7.8481 H 1 noname 0.0638 @BOND 1 1 20 1 2 2 27 1 3 3 35 1 4 4 12 1 5 4 56 1 6 5 6 1 7 5 9 1 8 5 10 1 9 6 7 1 10 6 12 1 11 6 36 1 12 7 8 1 13 7 18 2 14 8 11 2 15 8 13 1 16 9 14 1 17 9 37 1 18 9 38 1 19 10 15 1 20 10 39 1 21 10 40 1 22 11 16 1 23 11 19 1 24 12 41 1 25 12 42 1 26 13 17 2 27 13 23 1 28 14 22 1 29 14 43 1 30 14 44 1 31 15 21 1 32 15 45 1 33 15 46 1 34 16 17 1 35 16 25 2 36 17 24 1 37 18 20 1 38 18 47 1 39 19 20 2 40 19 48 1 41 21 28 1 42 21 51 1 43 21 52 1 44 22 29 1 45 22 49 1 46 22 50 1 47 23 26 2 48 23 53 1 49 24 27 2 50 24 54 1 51 25 30 1 52 25 55 1 53 26 27 1 54 26 57 1 55 28 58 1 56 28 62 1 57 28 63 1 58 29 59 1 59 29 60 1 60 29 61 1 61 30 31 2 62 30 32 1 63 31 33 1 64 31 64 1 65 32 34 2 66 32 65 1 67 33 35 2 68 33 66 1 69 34 35 1 70 34 67 1 @SUBSTRUCTURE 1 noname 1