@MOLECULE 76971052 63 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.3087 -5.4829 4.1219 Cl 1 noname -0.0838 2 O1 -1.2052 0.0759 -5.8259 O.3 1 noname -0.2041 3 O2 -0.1069 2.0420 -5.8453 O.2 1 noname -0.2515 4 N1 -1.0431 -1.7213 -2.6118 N.3 1 noname -0.2984 5 N2 -1.8111 -2.4558 0.0061 N.3 1 noname -0.1323 6 C1 -1.5822 -0.6153 -1.7560 C.3 1 noname 0.0116 7 C2 -1.2704 -3.1579 -2.2687 C.3 1 noname 0.0116 8 C3 -2.2187 -3.3507 -1.0525 C.3 1 noname 0.0159 9 C4 -1.8441 -1.0238 -0.2630 C.3 1 noname 0.0159 10 C5 -1.4198 -1.4874 -4.0049 C.3 1 noname 0.0225 11 C6 -1.2235 -3.0341 1.0961 C.2 1 noname -0.0241 12 C7 -0.8393 -0.1513 -4.4728 C.3 1 noname 0.0691 13 C8 -2.0301 -3.7769 2.0399 C.2 1 noname -0.0345 14 C9 0.2153 -3.0586 1.1771 C.2 1 noname -0.0635 15 C10 -1.1784 1.4342 -7.8456 C.3 1 noname 0.0673 16 C11 0.0695 7.0201 -10.6536 C.3 1 noname -0.0430 17 C12 0.9841 6.4116 -9.5887 C.3 1 noname 0.0068 18 C13 -0.6245 2.7091 -8.2921 C.2 1 noname -0.0568 19 C14 -0.8022 1.2006 -6.4544 C.2 1 noname 0.1440 20 C15 0.4302 5.1367 -9.1422 C.2 1 noname -0.0569 21 C16 -1.3958 -4.5861 3.0226 C.2 1 noname -0.0164 22 C17 0.8539 -3.8628 2.1655 C.2 1 noname -0.0546 23 C18 0.2600 2.7454 -9.3638 C.2 1 noname -0.0550 24 C19 -0.9816 3.8866 -7.6455 C.2 1 noname -0.0550 25 C20 -2.7035 1.4719 -7.9621 C.3 1 noname -0.0489 26 C21 0.7873 3.9592 -9.7889 C.2 1 noname -0.0624 27 C22 -0.4542 5.1004 -8.0705 C.2 1 noname -0.0624 28 C23 0.0398 -4.6224 3.0578 C.2 1 noname -0.0579 29 C24 0.6499 8.3562 -11.1215 C.3 1 noname -0.0624 30 C25 -1.3223 7.2484 -10.0605 C.3 1 noname -0.0624 31 H1 -1.6800 -3.6778 -3.1348 H 1 noname 0.0444 32 H2 -0.2962 -3.5727 -2.0099 H 1 noname 0.0444 33 H3 -2.5036 -0.2324 -2.1949 H 1 noname 0.0444 34 H4 -0.9231 0.2507 -1.8168 H 1 noname 0.0444 35 H5 -2.8004 -0.6148 0.0632 H 1 noname 0.0448 36 H6 -1.0942 -0.5791 0.3912 H 1 noname 0.0448 37 H7 -3.2419 -3.1201 -1.3494 H 1 noname 0.0448 38 H8 -2.1534 -4.3928 -0.7396 H 1 noname 0.0448 39 H9 -2.5063 -1.4605 -4.0879 H 1 noname 0.0454 40 H10 -1.0277 -2.2917 -4.6273 H 1 noname 0.0454 41 H11 -1.2315 0.6531 -3.8504 H 1 noname 0.0586 42 H12 0.2472 -0.1782 -4.3898 H 1 noname 0.0586 43 H13 -3.0478 -3.7206 2.0008 H 1 noname 0.0654 44 H14 0.7742 -2.5028 0.5297 H 1 noname 0.0639 45 H15 -0.7863 0.6298 -8.4680 H 1 noname 0.0456 46 H16 -0.0041 6.3391 -11.5015 H 1 noname 0.0300 47 H17 1.0577 7.0926 -8.7408 H 1 noname 0.0318 48 H18 1.9756 6.2490 -10.0112 H 1 noname 0.0318 49 H19 1.8711 -3.8946 2.2336 H 1 noname 0.0623 50 H20 0.5220 1.8814 -9.8383 H 1 noname 0.0625 51 H21 -1.6306 3.8599 -6.8590 H 1 noname 0.0625 52 H22 1.4363 3.9859 -10.5753 H 1 noname 0.0625 53 H23 -0.7163 5.9644 -7.5960 H 1 noname 0.0625 54 H24 -3.1170 0.5201 -7.6288 H 1 noname 0.0242 55 H25 -3.0956 2.2763 -7.3397 H 1 noname 0.0242 56 H26 -2.9844 1.6463 -9.0008 H 1 noname 0.0242 57 H27 0.4965 -5.2164 3.7499 H 1 noname 0.0638 58 H28 -1.9739 7.6819 -10.8192 H 1 noname 0.0233 59 H29 -1.7358 6.2966 -9.7272 H 1 noname 0.0233 60 H30 -1.2487 7.9295 -9.2126 H 1 noname 0.0233 61 H31 -0.0017 8.7897 -11.8802 H 1 noname 0.0233 62 H32 0.7236 9.0372 -10.2736 H 1 noname 0.0233 63 H33 1.6415 8.1935 -11.5440 H 1 noname 0.0233 @BOND 1 1 21 1 2 2 12 1 3 2 19 1 4 3 19 2 5 4 6 1 6 4 7 1 7 4 10 1 8 5 8 1 9 5 9 1 10 5 11 1 11 6 9 1 12 6 33 1 13 6 34 1 14 7 8 1 15 7 31 1 16 7 32 1 17 8 37 1 18 8 38 1 19 9 35 1 20 9 36 1 21 10 12 1 22 10 39 1 23 10 40 1 24 11 13 2 25 11 14 1 26 12 41 1 27 12 42 1 28 13 21 1 29 13 43 1 30 14 22 2 31 14 44 1 32 15 18 1 33 15 19 1 34 15 25 1 35 15 45 1 36 16 17 1 37 16 29 1 38 16 30 1 39 16 46 1 40 17 20 1 41 17 47 1 42 17 48 1 43 18 23 2 44 18 24 1 45 20 26 2 46 20 27 1 47 21 28 2 48 22 28 1 49 22 49 1 50 23 26 1 51 23 50 1 52 24 27 2 53 24 51 1 54 25 54 1 55 25 55 1 56 25 56 1 57 26 52 1 58 27 53 1 59 28 57 1 60 29 61 1 61 29 62 1 62 29 63 1 63 30 58 1 64 30 59 1 65 30 60 1 @SUBSTRUCTURE 1 noname 1