@MOLECULE 65 68 1 SMALL USER_CHARGES @ATOM 1 C1 -1.1553 -7.5729 -9.4374 C.3 1 noname -0.0132 2 N1 -0.3669 -6.9562 -8.3329 N.3 1 noname -0.3037 3 C2 -1.1954 -6.5500 -7.1594 C.3 1 noname 0.0108 4 C3 -0.3362 -5.7710 -6.1269 C.3 1 noname 0.0111 5 N2 0.8949 -6.5273 -5.7207 N.3 1 noname -0.3006 6 C4 1.6824 -6.9984 -6.9052 C.3 1 noname 0.0111 7 C5 0.8126 -7.7751 -7.9242 C.3 1 noname 0.0108 8 C6 1.7767 -5.8222 -4.7268 C.3 1 noname 0.0005 9 C7 1.1148 -5.5137 -3.3562 C.3 1 noname -0.0162 10 C8 2.1250 -5.0185 -2.2890 C.3 1 noname 0.0547 11 O1 1.3654 -4.5949 -1.1424 O.3 1 noname -0.2614 12 C9 2.0291 -3.8188 -0.2315 C.2 1 noname 0.0553 13 C10 2.1887 -2.4336 -0.4521 C.2 1 noname 0.0406 14 C11 2.7161 -1.6242 0.5752 C.2 1 noname 0.0168 15 C12 3.0442 -2.1573 1.8451 C.2 1 noname -0.0215 16 C13 3.0064 -3.5707 1.9983 C.2 1 noname 0.0410 17 C14 2.4809 -4.3873 0.9763 C.2 1 noname 0.0334 18 N3 3.4617 -4.1365 3.1444 N.2 1 noname -0.2710 19 C15 3.9373 -3.4124 4.1840 C.2 1 noname 0.0252 20 C16 3.9116 -2.0028 4.1326 C.2 1 noname 0.0065 21 C17 3.4071 -1.3574 2.9695 C.2 1 noname 0.0246 22 N4 3.2751 0.0155 2.9898 N.3 1 noname -0.0046 23 C18 2.2033 0.7825 2.5869 C.2 1 noname 0.0134 24 C19 0.9077 0.2461 2.3676 C.2 1 noname -0.0108 25 C20 -0.1629 1.0330 1.8700 C.2 1 noname 0.0328 26 C21 0.0775 2.4028 1.6225 C.2 1 noname -0.0018 27 C22 1.3367 2.9677 1.8944 C.2 1 noname 0.0123 28 C23 2.3903 2.1718 2.3849 C.2 1 noname -0.0176 29 Cl1 3.8701 2.9395 2.7098 Cl 1 noname -0.0820 30 Cl2 -1.1288 3.4122 0.9856 Cl 1 noname -0.0752 31 O2 -1.4477 0.5917 1.6082 O.3 1 noname -0.2688 32 C24 -1.7853 -0.7997 1.7125 C.3 1 noname 0.0424 33 C25 4.3303 -1.3381 5.1786 C.1 1 noname 0.0695 34 N5 4.6977 -0.7546 6.0963 N.1 1 noname -0.1809 35 O3 1.8599 -1.8767 -1.6626 O.3 1 noname -0.2658 36 C26 0.6335 -1.1252 -1.6591 C.3 1 noname 0.0424 37 H1 -1.1004 -8.6588 -9.3606 H 1 noname 0.0394 38 H2 -2.1953 -7.2555 -9.3626 H 1 noname 0.0394 39 H3 -0.7466 -7.2555 -10.3967 H 1 noname 0.0394 40 H4 -1.9411 -5.8562 -7.5477 H 1 noname 0.0443 41 H5 -1.5106 -7.4780 -6.6824 H 1 noname 0.0443 42 H6 0.0253 -4.8747 -6.6309 H 1 noname 0.0443 43 H7 -0.9361 -5.6826 -5.2212 H 1 noname 0.0443 44 H8 2.0221 -6.0930 -7.4082 H 1 noname 0.0443 45 H9 2.4096 -7.7070 -6.5088 H 1 noname 0.0443 46 H10 1.4116 -7.9072 -8.8252 H 1 noname 0.0443 47 H11 0.4080 -8.6447 -7.4064 H 1 noname 0.0443 48 H12 2.5851 -6.5240 -4.5221 H 1 noname 0.0431 49 H13 1.9956 -4.8564 -5.1822 H 1 noname 0.0431 50 H14 0.4328 -4.6818 -3.5321 H 1 noname 0.0303 51 H15 0.7307 -6.4645 -2.9869 H 1 noname 0.0303 52 H16 2.7203 -5.8691 -1.9571 H 1 noname 0.0572 53 H17 2.6177 -4.1239 -2.6698 H 1 noname 0.0572 54 H18 2.8737 -0.5628 0.3833 H 1 noname 0.0658 55 H19 2.4236 -5.4661 1.1209 H 1 noname 0.0674 56 H20 4.3325 -3.9528 5.0441 H 1 noname 0.0854 57 H21 4.0690 0.5273 3.3473 H 1 noname 0.1343 58 H22 0.7289 -0.8061 2.5890 H 1 noname 0.0668 59 H23 1.4975 4.0321 1.7233 H 1 noname 0.0655 60 H24 -1.8531 -1.0794 2.7638 H 1 noname 0.0535 61 H25 -2.7444 -0.9783 1.2264 H 1 noname 0.0535 62 H26 -1.0147 -1.3980 1.2264 H 1 noname 0.0535 63 H27 0.3258 -0.9367 -0.6306 H 1 noname 0.0535 64 H28 0.7876 -0.1759 -2.1721 H 1 noname 0.0535 65 H29 -0.1423 -1.6936 -2.1721 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 5 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 15 16 1 17 16 17 2 18 12 17 1 19 16 18 1 20 18 19 2 21 19 20 1 22 20 21 2 23 15 21 1 24 21 22 1 25 22 23 1 26 23 24 2 27 24 25 1 28 25 26 2 29 26 27 1 30 27 28 2 31 23 28 1 32 28 29 1 33 26 30 1 34 25 31 1 35 31 32 1 36 20 33 1 37 33 34 3 38 13 35 1 39 35 36 1 40 1 37 1 41 1 38 1 42 1 39 1 43 3 40 1 44 3 41 1 45 4 42 1 46 4 43 1 47 6 44 1 48 6 45 1 49 7 46 1 50 7 47 1 51 8 48 1 52 8 49 1 53 9 50 1 54 9 51 1 55 10 52 1 56 10 53 1 57 14 54 1 58 17 55 1 59 19 56 1 60 22 57 1 61 24 58 1 62 27 59 1 63 32 60 1 64 32 61 1 65 32 62 1 66 36 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1