@MOLECULE 116157 63 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.2598 -5.8929 0.4782 Cl 1 noname -0.0687 2 C1 -2.9215 -5.6624 1.4791 C.2 1 noname 0.0472 3 C2 -2.1094 -4.4949 1.3793 C.2 1 noname 0.0742 4 C3 -2.5538 -6.6228 2.4587 C.2 1 noname 0.0075 5 C4 -0.9297 -4.3047 2.1764 C.2 1 noname 0.0750 6 C5 -2.5535 -3.4348 0.4354 C.2 1 noname 0.0409 7 C6 -1.4089 -6.4468 3.3251 C.2 1 noname 0.0073 8 F1 -0.1818 -3.2533 2.0096 F 1 noname -0.1557 9 C7 -0.5950 -5.2764 3.1431 C.2 1 noname 0.0318 10 O1 -3.6227 -3.5425 -0.2031 O.2 1 noname -0.2895 11 N1 -1.6845 -2.2491 0.2798 N.3 1 noname -0.0634 12 C8 -1.0009 -7.3771 4.3774 C.2 1 noname 0.0477 13 C9 -1.8668 -1.2018 1.3310 C.3 1 noname 0.0088 14 C10 -1.8249 -1.7160 -1.0926 C.3 1 noname 0.0088 15 N2 0.0644 -7.0418 5.1970 N.2 1 noname -0.2217 16 C11 -1.6265 -8.6504 4.6224 C.2 1 noname 0.0411 17 C12 -0.8288 -0.0492 1.1812 C.3 1 noname -0.0100 18 C13 -0.5029 -0.9602 -1.3522 C.3 1 noname -0.0100 19 C14 0.5721 -7.8232 6.1877 C.2 1 noname 0.0455 20 C15 -2.6485 -9.0873 3.9418 C.1 1 noname -0.0100 21 C16 -1.0961 -9.4639 5.6498 C.2 1 noname 0.0371 22 C17 -0.0973 0.0488 -0.2095 C.3 1 noname 0.0783 23 N3 -0.0292 -9.0290 6.3834 N.2 1 noname -0.2304 24 C18 -3.5770 -9.4185 3.2849 C.1 1 noname -0.0269 25 C19 -1.6889 -10.7691 5.9266 C.3 1 noname 0.0467 26 O2 1.3108 -0.0672 0.0559 O.3 1 noname -0.3665 27 C20 -0.3032 1.4887 -0.6831 C.3 1 noname 0.0378 28 C21 -4.5725 -9.7880 2.5755 C.2 1 noname -0.0258 29 C22 -2.1942 -10.8038 7.3704 C.3 1 noname -0.0597 30 C23 2.0349 0.9198 -0.6995 C.3 1 noname 0.1060 31 C24 1.0426 1.9500 -1.2403 C.2 1 noname 0.1532 32 C25 -4.5097 -9.7009 1.1535 C.2 1 noname 0.0129 33 C26 -5.7409 -10.3016 3.2278 C.2 1 noname -0.0243 34 O3 1.2777 2.9386 -1.9682 O.2 1 noname -0.2890 35 N4 -5.6127 -10.1285 0.4447 N.2 1 noname -0.2633 36 C27 -6.8697 -10.7378 2.4643 C.2 1 noname -0.0315 37 C28 -6.7611 -10.6316 1.0464 C.2 1 noname 0.0173 38 N5 -7.7863 -11.0247 0.2783 N.3 1 noname -0.1209 39 H1 -3.1671 -7.5194 2.5481 H 1 noname 0.0645 40 H2 0.2960 -5.1222 3.7517 H 1 noname 0.0660 41 H3 -2.8512 -0.7714 1.1469 H 1 noname 0.0436 42 H4 -1.6579 -1.6991 2.2781 H 1 noname 0.0436 43 H5 -1.8719 -2.5716 -1.7663 H 1 noname 0.0436 44 H6 -2.6392 -0.9916 -1.0740 H 1 noname 0.0436 45 H7 -1.4087 0.8694 1.2716 H 1 noname 0.0309 46 H8 -0.0474 -0.2740 1.9071 H 1 noname 0.0309 47 H9 0.2703 -1.7284 -1.3667 H 1 noname 0.0309 48 H10 -0.6865 -0.3550 -2.2399 H 1 noname 0.0309 49 H11 1.4180 -7.4994 6.7941 H 1 noname 0.1061 50 H12 -2.5568 -10.8490 5.2721 H 1 noname 0.0329 51 H13 -0.8762 -11.4908 5.8448 H 1 noname 0.0329 52 H14 -1.0092 1.4629 -1.5131 H 1 noname 0.0377 53 H15 -0.5181 2.0954 0.1966 H 1 noname 0.0377 54 H16 -2.3065 -11.8395 7.6912 H 1 noname 0.0234 55 H17 -1.4780 -10.2984 8.0182 H 1 noname 0.0234 56 H18 -3.1581 -10.2984 7.4303 H 1 noname 0.0234 57 H19 2.6863 1.4234 0.0148 H 1 noname 0.0649 58 H20 2.4648 0.3891 -1.5490 H 1 noname 0.0649 59 H21 -3.6395 -9.3168 0.6213 H 1 noname 0.0853 60 H22 -5.7714 -10.3610 4.3157 H 1 noname 0.0637 61 H23 -7.7681 -11.1316 2.9396 H 1 noname 0.0656 62 H24 -8.4858 -10.3560 -0.0112 H 1 noname 0.1257 63 H25 -7.8596 -11.9895 -0.0112 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 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 2 35 28 33 1 36 30 31 1 37 31 34 2 38 32 35 1 39 33 36 2 40 35 37 2 41 36 37 1 42 37 38 1 43 4 39 1 44 9 40 1 45 13 41 1 46 13 42 1 47 14 43 1 48 14 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 18 48 1 53 19 49 1 54 25 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 29 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 32 59 1 64 33 60 1 65 36 61 1 66 38 62 1 67 38 63 1 @SUBSTRUCTURE 1 noname 1