@MOLECULE 56840824 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.6637 -0.3159 -0.3440 Cl 1 noname -0.0846 2 O1 3.6471 5.7914 0.8755 O.3 1 noname -0.3811 3 O2 3.8225 7.5585 -1.2405 O.2 1 noname -0.2886 4 O3 1.2816 -4.0050 -1.0027 O.2 1 noname -0.3005 5 C1 2.2667 4.7594 -0.8670 C.3 1 noname 0.0071 6 C2 1.4960 3.8095 0.1274 C.3 1 noname -0.0257 7 C3 1.1746 2.4002 -0.5683 C.3 1 noname -0.0144 8 C4 2.4684 6.0233 0.0847 C.3 1 noname 0.1306 9 C5 2.5137 1.5449 -0.6938 C.3 1 noname -0.0252 10 C6 0.4188 4.7144 0.7887 C.3 1 noname -0.0434 11 C7 3.5708 3.9697 -1.3154 C.3 1 noname -0.0440 12 C8 1.1463 6.0753 0.9705 C.3 1 noname -0.0072 13 C9 3.4811 2.4161 -1.6152 C.3 1 noname -0.0484 14 C10 2.2945 -0.0541 -0.9098 C.3 1 noname -0.0021 15 C11 1.4403 5.1272 -2.1635 C.3 1 noname -0.0561 16 C12 -0.0524 1.6696 -0.3138 C.2 1 noname -0.0290 17 C13 0.8655 -0.4865 -0.7691 C.2 1 noname 0.0045 18 C14 3.1191 -0.9521 0.1249 C.3 1 noname -0.0362 19 C15 2.8059 7.4184 -0.5268 C.2 1 noname 0.1538 20 C16 1.3639 6.2654 2.4869 C.3 1 noname -0.0593 21 C17 2.7581 -0.5198 -2.3288 C.3 1 noname -0.0552 22 C18 -0.1538 0.3515 -0.4872 C.2 1 noname -0.0058 23 C19 2.6446 -2.4361 0.3784 C.3 1 noname 0.0110 24 C20 0.4828 -1.7699 -0.6398 C.2 1 noname 0.0398 25 C21 1.9344 8.5602 -0.2655 C.3 1 noname -0.0026 26 C22 1.4267 -2.8714 -0.4965 C.2 1 noname 0.0977 27 H1 2.1771 3.6030 0.9747 H 1 noname 0.0315 28 H2 0.8957 2.6291 -1.5950 H 1 noname 0.0352 29 H3 3.0309 1.6342 0.2592 H 1 noname 0.0318 30 H4 -0.4204 4.8396 0.1045 H 1 noname 0.0274 31 H5 0.0332 4.3072 1.7233 H 1 noname 0.0274 32 H6 4.0294 4.4775 -2.1639 H 1 noname 0.0273 33 H7 4.2287 4.0334 -0.4487 H 1 noname 0.0273 34 H8 0.4535 6.8775 0.6685 H 1 noname 0.0334 35 H9 3.2209 2.2626 -2.6625 H 1 noname 0.0270 36 H10 4.4851 1.9968 -1.5489 H 1 noname 0.0270 37 H11 2.0349 5.7831 -2.7994 H 1 noname 0.0237 38 H12 0.5205 5.6363 -1.8757 H 1 noname 0.0237 39 H13 1.1958 4.2159 -2.7092 H 1 noname 0.0237 40 H14 -0.8465 2.1698 0.0013 H 1 noname 0.0594 41 H15 3.1986 -0.4283 1.0776 H 1 noname 0.0280 42 H16 4.1543 -0.9864 -0.2146 H 1 noname 0.0280 43 H17 0.3985 6.2865 2.9926 H 1 noname 0.0234 44 H18 1.8874 7.2050 2.6638 H 1 noname 0.0234 45 H19 1.9594 5.4390 2.8749 H 1 noname 0.0234 46 H20 2.5943 -1.5926 -2.4307 H 1 noname 0.0239 47 H21 2.1848 0.0092 -3.0901 H 1 noname 0.0239 48 H22 3.8184 -0.3006 -2.4547 H 1 noname 0.0239 49 H23 3.7958 6.5548 1.4718 H 1 noname 0.2115 50 H24 2.3989 -2.5640 1.4326 H 1 noname 0.0350 51 H25 3.4651 -3.1413 0.2456 H 1 noname 0.0350 52 H26 -0.4855 -1.9759 -0.6422 H 1 noname 0.0663 53 H27 1.5435 8.9422 -1.2086 H 1 noname 0.0311 54 H28 1.1066 8.2473 0.3708 H 1 noname 0.0311 55 H29 2.5024 9.3435 0.2363 H 1 noname 0.0311 @BOND 1 1 22 1 2 8 2 1 3 2 49 1 4 3 19 2 5 4 26 2 6 5 6 1 7 5 8 1 8 5 11 1 9 5 15 1 10 6 7 1 11 6 10 1 12 6 27 1 13 7 9 1 14 7 16 1 15 7 28 1 16 8 12 1 17 8 19 1 18 9 13 1 19 9 14 1 20 9 29 1 21 10 12 1 22 10 30 1 23 10 31 1 24 11 13 1 25 11 32 1 26 11 33 1 27 12 20 1 28 12 34 1 29 13 35 1 30 13 36 1 31 14 17 1 32 14 18 1 33 14 21 1 34 15 37 1 35 15 38 1 36 15 39 1 37 16 22 2 38 16 40 1 39 17 22 1 40 17 24 2 41 18 23 1 42 18 41 1 43 18 42 1 44 19 25 1 45 20 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 21 48 1 51 23 26 1 52 23 50 1 53 23 51 1 54 24 26 1 55 24 52 1 56 25 53 1 57 25 54 1 58 25 55 1 @SUBSTRUCTURE 1 noname 1