@MOLECULE 116089 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.6270 -8.9393 1.3396 Cl 1 noname -0.0687 2 C1 -2.9879 -8.7053 1.6632 C.2 1 noname 0.0472 3 C2 -2.5058 -8.4028 2.9742 C.2 1 noname 0.0742 4 C3 -1.9966 -8.7957 0.6517 C.2 1 noname 0.0075 5 C4 -1.1151 -8.2561 3.2954 C.2 1 noname 0.0750 6 C5 -3.5789 -8.1776 3.9582 C.2 1 noname 0.0414 7 C6 -0.5794 -8.5997 0.9118 C.2 1 noname 0.0074 8 F1 -0.7363 -8.0434 4.5217 F 1 noname -0.1557 9 C7 -0.1678 -8.3470 2.2562 C.2 1 noname 0.0318 10 O1 -4.7766 -8.1912 3.6007 O.2 1 noname -0.2894 11 N1 -3.2258 -7.9361 5.3677 N.3 1 noname -0.0616 12 C8 0.4500 -8.6644 -0.1140 C.2 1 noname 0.0477 13 C9 -4.0830 -8.6185 6.3731 C.3 1 noname 0.0218 14 C10 -2.2918 -6.8433 5.8110 C.3 1 noname 0.0190 15 N2 1.7683 -8.4107 0.2520 N.2 1 noname -0.2217 16 C11 0.2184 -8.9884 -1.4964 C.2 1 noname 0.0411 17 C12 -3.0732 -9.2285 7.3748 C.3 1 noname 0.0230 18 C13 -1.2795 -7.5484 6.7607 C.3 1 noname 0.0119 19 C14 2.8224 -8.4624 -0.6103 C.2 1 noname 0.0455 20 C15 -0.9398 -9.2502 -2.0124 C.1 1 noname -0.0100 21 C16 1.3160 -9.0402 -2.3751 C.2 1 noname 0.0371 22 N3 -2.1110 -8.1882 7.8166 N.3 1 noname -0.2977 23 C17 -3.6855 -9.6781 8.6904 C.3 1 noname -0.0351 24 N4 2.5686 -8.7798 -1.9087 N.2 1 noname -0.2304 25 C18 -2.0647 -9.4628 -2.3512 C.1 1 noname -0.0269 26 C19 1.1127 -9.3721 -3.7823 C.3 1 noname 0.0467 27 C20 -1.3672 -8.8570 8.8759 C.3 1 noname -0.0013 28 C21 -2.4574 -9.6548 9.6127 C.3 1 noname -0.0389 29 C22 -3.3053 -9.6846 -2.7029 C.2 1 noname -0.0258 30 C23 1.9041 -10.6351 -4.1279 C.3 1 noname -0.0597 31 C24 -4.1741 -8.5840 -2.9509 C.2 1 noname 0.0129 32 C25 -3.7454 -11.0279 -2.8970 C.2 1 noname -0.0243 33 N5 -5.4369 -8.9052 -3.3885 N.2 1 noname -0.2633 34 C26 -5.0554 -11.3211 -3.3496 C.2 1 noname -0.0315 35 C27 -5.8962 -10.1948 -3.5927 C.2 1 noname 0.0173 36 N6 -7.1497 -10.3882 -4.0252 N.3 1 noname -0.1209 37 H1 -2.3351 -9.0235 -0.3591 H 1 noname 0.0645 38 H2 0.8886 -8.2211 2.4935 H 1 noname 0.0660 39 H3 -4.6573 -7.8473 6.8865 H 1 noname 0.0452 40 H4 -4.5979 -9.4318 5.8618 H 1 noname 0.0452 41 H5 -1.7519 -6.5017 4.9279 H 1 noname 0.0449 42 H6 -2.8775 -6.1365 6.3990 H 1 noname 0.0449 43 H7 -2.6136 -10.0649 6.8484 H 1 noname 0.0480 44 H8 -0.7936 -8.3526 6.2082 H 1 noname 0.0444 45 H9 -0.6779 -6.7827 7.2506 H 1 noname 0.0444 46 H10 3.8378 -8.2561 -0.2717 H 1 noname 0.1061 47 H11 -4.3860 -8.9120 9.0227 H 1 noname 0.0283 48 H12 -4.0188 -10.7099 8.5792 H 1 noname 0.0283 49 H13 0.0537 -9.6090 -3.8845 H 1 noname 0.0329 50 H14 1.5440 -8.5477 -4.3501 H 1 noname 0.0329 51 H15 -0.6794 -9.5551 8.3986 H 1 noname 0.0430 52 H16 -0.9839 -8.0835 9.5415 H 1 noname 0.0430 53 H17 -2.7304 -9.0883 10.5030 H 1 noname 0.0280 54 H18 -2.1026 -10.6811 9.7072 H 1 noname 0.0280 55 H19 2.2153 -11.1317 -3.2089 H 1 noname 0.0234 56 H20 1.2763 -11.3092 -4.7106 H 1 noname 0.0234 57 H21 2.7846 -10.3641 -4.7106 H 1 noname 0.0234 58 H22 -3.8854 -7.5422 -2.8118 H 1 noname 0.0853 59 H23 -3.0622 -11.8527 -2.6941 H 1 noname 0.0637 60 H24 -5.3942 -12.3460 -3.5008 H 1 noname 0.0656 61 H25 -7.7554 -9.5966 -4.1882 H 1 noname 0.1257 62 H26 -7.4887 -11.3255 -4.1882 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 17 13 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 17 23 1 24 18 22 1 25 19 24 2 26 20 25 3 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 1 31 25 29 1 32 26 30 1 33 27 28 1 34 29 31 2 35 29 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 9 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 17 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 23 47 1 52 23 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 32 59 1 64 34 60 1 65 36 61 1 66 36 62 1 @SUBSTRUCTURE 1 noname 1