@MOLECULE 59657596 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.7593 0.6761 0.6313 Cl 1 noname -0.0823 2 O1 7.0800 -0.7536 0.4224 O.3 1 noname -0.3653 3 O2 1.6918 -1.7264 -1.6600 O.2 1 noname -0.2927 4 N1 3.3579 -0.7692 -0.2355 N.3 1 noname -0.0659 5 N2 0.1631 2.1822 0.2218 N.3 1 noname -0.0311 6 N3 0.1688 5.2019 2.3194 N.3 1 noname -0.3077 7 C1 5.8344 -0.4943 1.0995 C.3 1 noname 0.0965 8 C2 5.0249 -1.8557 1.1527 C.3 1 noname -0.0062 9 C3 5.1594 0.7067 0.3540 C.3 1 noname -0.0062 10 C4 6.2269 0.0239 2.4266 C.2 1 noname -0.0286 11 C5 4.0778 -2.0614 -0.0641 C.3 1 noname 0.0092 12 C6 4.2399 0.2810 -0.8126 C.3 1 noname 0.0092 13 C7 7.6423 0.0984 2.4697 C.2 1 noname -0.0295 14 C8 8.2117 -0.5237 1.2814 C.3 1 noname 0.0733 15 C9 5.4378 0.4835 3.5388 C.2 1 noname -0.0444 16 C10 1.9990 -0.8584 -0.8146 C.2 1 noname 0.0243 17 C11 8.3484 0.6904 3.5554 C.2 1 noname -0.0457 18 C12 1.0168 0.1570 -0.3233 C.2 1 noname 0.0072 19 C13 6.1362 1.0790 4.6420 C.2 1 noname -0.0570 20 C14 7.5637 1.1942 4.6371 C.2 1 noname -0.0573 21 C15 -0.3584 0.0116 -0.0902 C.2 1 noname -0.0085 22 C16 1.2876 1.5136 -0.0986 C.2 1 noname -0.0596 23 C17 -0.8485 1.3079 0.2129 C.2 1 noname -0.0630 24 C18 0.0693 3.5583 0.5143 C.3 1 noname -0.0458 25 C19 -1.2316 -1.1142 -0.1499 C.2 1 noname -0.0232 26 C20 -2.2313 1.5696 0.4449 C.2 1 noname -0.0080 27 C21 0.2660 3.7750 2.0161 C.3 1 noname 0.0138 28 C22 -2.6202 -0.8681 0.0902 C.2 1 noname -0.0191 29 C23 -3.1078 0.4478 0.3742 C.2 1 noname -0.0018 30 C24 0.3568 5.4090 3.7544 C.3 1 noname -0.0136 31 C25 -1.1494 5.6954 1.9244 C.3 1 noname -0.0136 32 H1 4.5897 1.3029 1.0668 H 1 noname 0.0313 33 H2 5.9265 1.3885 -0.0133 H 1 noname 0.0313 34 H3 4.4458 -1.8983 2.0751 H 1 noname 0.0313 35 H4 5.7169 -2.6945 1.2284 H 1 noname 0.0313 36 H5 3.6347 1.1313 -1.1271 H 1 noname 0.0437 37 H6 4.8746 -0.1603 -1.5811 H 1 noname 0.0437 38 H7 3.3603 -2.8498 0.1632 H 1 noname 0.0437 39 H8 4.7096 -2.2370 -0.9348 H 1 noname 0.0437 40 H9 8.6625 -1.4786 1.5518 H 1 noname 0.0618 41 H10 9.0117 0.0661 0.8340 H 1 noname 0.0618 42 H11 4.4221 0.3898 3.5428 H 1 noname 0.0626 43 H12 9.3666 0.7517 3.5603 H 1 noname 0.0626 44 H13 5.6075 1.4256 5.4425 H 1 noname 0.0622 45 H14 8.0302 1.6462 5.4235 H 1 noname 0.0622 46 H15 2.2126 1.9379 -0.1683 H 1 noname 0.0799 47 H16 -0.9135 3.9263 0.2198 H 1 noname 0.0485 48 H17 0.8396 4.0998 -0.0348 H 1 noname 0.0485 49 H18 -0.8826 -2.0506 -0.3542 H 1 noname 0.0630 50 H19 -0.5042 3.2335 2.5653 H 1 noname 0.0446 51 H20 1.2489 3.4071 2.3106 H 1 noname 0.0446 52 H21 -2.5741 2.5081 0.6502 H 1 noname 0.0658 53 H22 -3.2776 -1.6474 0.0585 H 1 noname 0.0638 54 H23 0.2843 6.4728 3.9806 H 1 noname 0.0394 55 H24 -0.4135 4.8675 4.3036 H 1 noname 0.0394 56 H25 1.3396 5.0410 4.0490 H 1 noname 0.0394 57 H26 -1.2219 6.7592 2.1505 H 1 noname 0.0394 58 H27 -1.9197 5.1539 2.4735 H 1 noname 0.0394 59 H28 -1.2895 5.5410 0.8545 H 1 noname 0.0394 @BOND 1 1 29 1 2 2 7 1 3 2 14 1 4 3 16 2 5 4 11 1 6 4 12 1 7 4 16 1 8 5 22 1 9 5 23 1 10 5 24 1 11 6 27 1 12 6 30 1 13 6 31 1 14 7 8 1 15 7 9 1 16 7 10 1 17 8 11 1 18 8 34 1 19 8 35 1 20 9 12 1 21 9 32 1 22 9 33 1 23 10 13 1 24 10 15 2 25 11 38 1 26 11 39 1 27 12 36 1 28 12 37 1 29 13 14 1 30 13 17 2 31 14 40 1 32 14 41 1 33 15 19 1 34 15 42 1 35 16 18 1 36 17 20 1 37 17 43 1 38 18 21 1 39 18 22 2 40 19 20 2 41 19 44 1 42 20 45 1 43 21 23 2 44 21 25 1 45 22 46 1 46 23 26 1 47 24 27 1 48 24 47 1 49 24 48 1 50 25 28 2 51 25 49 1 52 26 29 2 53 26 52 1 54 27 50 1 55 27 51 1 56 28 29 1 57 28 53 1 58 30 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 31 59 1 @SUBSTRUCTURE 1 noname 1