@MOLECULE 56844015 57 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.1726 -0.3800 -2.5731 Cl 1 noname -0.0725 2 Cl2 -10.0613 4.3688 -3.8243 Cl 1 noname -0.0828 3 O1 -6.1092 -4.3460 5.5211 O.3 1 noname -0.2584 4 O2 -6.8015 -5.4059 3.3005 O.3 1 noname -0.1356 5 O3 -7.1908 -7.5117 4.3788 O.2 1 noname -0.2467 6 O4 -9.6183 -2.8725 6.8702 O.3 1 noname -0.2180 7 O5 -5.1638 -7.5937 7.8495 O.3 1 noname -0.2180 8 O6 -5.5542 -1.6266 0.6231 O.2 1 noname -0.2919 9 O7 -4.8615 -6.6412 5.8312 O.2 1 noname -0.2548 10 O8 -7.5669 -3.5542 7.5021 O.2 1 noname -0.2548 11 O9 -9.9502 -0.1091 -0.7723 O.2 1 noname -0.2938 12 N1 -6.7928 -2.4962 2.5074 N.3 1 noname -0.0751 13 N2 -7.6083 -0.2858 -0.2829 N.3 1 noname -0.0701 14 C1 -7.1287 -5.3426 5.6385 C.3 1 noname 0.1582 15 C2 -5.5449 -3.0458 3.0788 C.3 1 noname 0.0508 16 C3 -4.6065 -2.0209 3.7610 C.3 1 noname -0.0366 17 C4 -5.3446 -1.3451 4.9183 C.3 1 noname -0.0461 18 C5 -6.8945 -6.1646 6.9075 C.3 1 noname 0.0714 19 C6 -8.4633 -4.5956 5.5967 C.3 1 noname 0.0714 20 C7 -7.0556 -6.2693 4.4036 C.2 1 noname 0.1586 21 C8 -4.4171 -0.3321 5.5925 C.3 1 noname -0.0627 22 C9 -6.5831 -0.6245 4.3820 C.3 1 noname -0.0627 23 C10 -6.6354 -1.7719 1.2334 C.2 1 noname 0.0446 24 C11 -5.5877 -6.8115 6.8342 C.2 1 noname 0.1365 25 C12 -8.5255 -3.6478 6.7054 C.2 1 noname 0.1365 26 C13 -7.9828 -1.2241 0.7654 C.3 1 noname 0.0769 27 C14 -8.7706 0.2099 -1.0355 C.2 1 noname 0.0236 28 C15 -8.4016 1.1171 -2.1268 C.2 1 noname 0.0289 29 C16 -7.2094 0.9073 -2.9105 C.2 1 noname 0.0289 30 C17 -9.3119 2.1907 -2.3908 C.2 1 noname 0.0226 31 C18 -9.0191 3.0900 -3.4715 C.2 1 noname 0.0030 32 C19 -6.9250 1.8112 -3.9773 C.2 1 noname -0.0050 33 C20 -7.8327 2.8881 -4.2452 C.2 1 noname -0.0037 34 B1 -6.0830 -4.2724 3.9991 B 1 noname 0.2426 35 H1 -4.9340 -3.5694 2.3574 H 1 noname 0.0436 36 H2 -4.3023 -1.2672 3.0346 H 1 noname 0.0279 37 H3 -3.7242 -2.5343 4.1431 H 1 noname 0.0279 38 H4 -5.6488 -2.0987 5.6447 H 1 noname 0.0297 39 H5 -9.2822 -5.3098 5.6828 H 1 noname 0.0408 40 H6 -8.5487 -4.0569 4.6529 H 1 noname 0.0408 41 H7 -7.6713 -6.9240 6.9971 H 1 noname 0.0408 42 H8 -6.9265 -5.5079 7.7769 H 1 noname 0.0408 43 H9 -7.6541 -2.6046 2.9402 H 1 noname 0.1307 44 H10 -4.9429 0.1493 6.4171 H 1 noname 0.0233 45 H11 -4.1129 0.4215 4.8662 H 1 noname 0.0233 46 H12 -7.1089 -0.1430 5.2065 H 1 noname 0.0233 47 H13 -7.2438 -1.3461 3.9016 H 1 noname 0.0233 48 H14 -6.2788 0.1292 3.6556 H 1 noname 0.0233 49 H15 -3.5348 -0.8455 5.9747 H 1 noname 0.0233 50 H16 -8.5740 -2.0325 0.3352 H 1 noname 0.0529 51 H17 -8.6171 -0.8147 1.5516 H 1 noname 0.0529 52 H18 -6.6941 -0.0174 -0.4646 H 1 noname 0.1319 53 H19 -4.5611 -8.3454 7.6703 H 1 noname 0.2213 54 H20 -9.5327 -1.9852 7.2772 H 1 noname 0.2213 55 H21 -10.1504 2.3141 -1.8233 H 1 noname 0.0646 56 H22 -6.0848 1.6925 -4.5433 H 1 noname 0.0638 57 H23 -7.6264 3.5298 -5.0107 H 1 noname 0.0638 @BOND 1 1 29 1 2 2 31 1 3 3 14 1 4 3 34 1 5 4 20 1 6 4 34 1 7 5 20 2 8 6 25 1 9 6 54 1 10 7 24 1 11 7 53 1 12 8 23 2 13 9 24 2 14 10 25 2 15 11 27 2 16 15 12 1 17 12 23 1 18 12 43 1 19 13 26 1 20 13 27 1 21 13 52 1 22 14 18 1 23 14 19 1 24 14 20 1 25 15 16 1 26 15 34 1 27 15 35 1 28 16 17 1 29 16 36 1 30 16 37 1 31 17 21 1 32 17 22 1 33 17 38 1 34 18 24 1 35 18 41 1 36 18 42 1 37 19 25 1 38 19 39 1 39 19 40 1 40 21 44 1 41 21 45 1 42 21 49 1 43 22 46 1 44 22 47 1 45 22 48 1 46 23 26 1 47 26 50 1 48 26 51 1 49 27 28 1 50 28 29 2 51 28 30 1 52 29 32 1 53 30 31 2 54 30 55 1 55 31 33 1 56 32 33 2 57 32 56 1 58 33 57 1 @SUBSTRUCTURE 1 noname 1