@MOLECULE 76969693 74 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.1181 -12.5457 -6.4671 Cl 1 noname -0.1252 2 Cl2 -11.8634 -9.4108 -7.2196 Cl 1 noname -0.1252 3 Cl3 -13.2881 -2.9049 -5.9735 Cl 1 noname -0.1252 4 O1 -2.5533 -8.9087 -2.5817 O.3 1 noname -0.2062 5 O2 -3.9921 -8.5095 -4.2679 O.2 1 noname -0.2541 6 O3 10.1666 -12.3374 -1.5298 O.3 1 noname -0.2189 7 O4 8.7279 -11.9382 -3.2160 O.2 1 noname -0.2559 8 N1 0.8103 -9.8057 -3.6388 N.3 1 noname -0.1331 9 N2 -11.9096 -6.3770 -4.6908 N.3 1 noname -0.1339 10 C1 -0.2305 -9.5324 -2.7278 C.3 1 noname 0.0273 11 C2 -7.2613 -7.6477 -1.8774 C.3 1 noname -0.0274 12 C3 -6.1318 -7.9442 -2.8660 C.3 1 noname -0.0399 13 C4 1.9266 -10.1109 -2.9632 C.2 1 noname -0.0338 14 C5 -8.4775 -7.3152 -2.6135 C.2 1 noname -0.0849 15 C6 0.4445 -10.8936 -4.4579 C.3 1 noname 0.0168 16 C7 4.2424 -10.7439 -1.5616 C.2 1 noname -0.0849 17 C8 5.4587 -11.0764 -0.8255 C.3 1 noname -0.0274 18 C9 -10.7933 -6.6821 -4.0152 C.2 1 noname -0.0338 19 C10 -4.8573 -8.2926 -2.0946 C.3 1 noname 0.0340 20 C11 -1.5051 -9.1840 -3.4992 C.3 1 noname 0.0695 21 C12 6.5881 -11.3729 -1.8140 C.3 1 noname -0.0399 22 C13 2.8182 -9.1067 -2.6043 C.2 1 noname -0.0662 23 C14 2.1929 -11.4316 -2.6213 C.2 1 noname -0.0662 24 C15 3.9761 -9.4232 -1.9035 C.2 1 noname -0.0600 25 C16 3.3508 -11.7481 -1.9205 C.2 1 noname -0.0600 26 C17 -9.6445 -7.0063 -1.9244 C.2 1 noname -0.0600 27 C18 -8.4685 -7.3075 -4.0035 C.2 1 noname -0.0600 28 C19 -11.9559 -4.9863 -4.9184 C.3 1 noname 0.0167 29 C20 -11.9114 -7.0558 -5.9266 C.3 1 noname 0.0167 30 C21 -10.8024 -6.6898 -2.6252 C.2 1 noname -0.0662 31 C22 -9.6264 -6.9910 -4.7043 C.2 1 noname -0.0662 32 C23 -3.7795 -8.5756 -3.0379 C.2 1 noname 0.1403 33 C24 1.5740 -11.1901 -5.4464 C.3 1 noname 0.0355 34 C25 7.8627 -11.7213 -1.0426 C.3 1 noname 0.0338 35 C26 -11.8612 -8.5649 -5.6796 C.3 1 noname 0.0355 36 C27 -13.2304 -4.6379 -5.6898 C.3 1 noname 0.0355 37 C28 8.9405 -12.0044 -1.9859 C.2 1 noname 0.1348 38 H1 -0.4100 -10.4103 -2.1072 H 1 noname 0.0458 39 H2 0.0523 -8.6914 -2.0946 H 1 noname 0.0458 40 H3 -7.4408 -8.5255 -1.2568 H 1 noname 0.0316 41 H4 -6.9785 -6.8067 -1.2443 H 1 noname 0.0316 42 H5 -6.4146 -8.7852 -3.4992 H 1 noname 0.0275 43 H6 -5.9524 -7.0664 -3.4866 H 1 noname 0.0275 44 H7 -0.4635 -10.6453 -5.0075 H 1 noname 0.0447 45 H8 0.2650 -11.7714 -3.8372 H 1 noname 0.0447 46 H9 5.2792 -11.9542 -0.2048 H 1 noname 0.0316 47 H10 5.7415 -10.2354 -0.1923 H 1 noname 0.0316 48 H11 -5.0368 -9.1705 -1.4739 H 1 noname 0.0372 49 H12 -4.5745 -7.4517 -1.4614 H 1 noname 0.0372 50 H13 -1.7879 -10.0250 -4.1324 H 1 noname 0.0586 51 H14 -1.3256 -8.3061 -4.1199 H 1 noname 0.0586 52 H15 6.3053 -12.2139 -2.4472 H 1 noname 0.0275 53 H16 6.7676 -10.4951 -2.4347 H 1 noname 0.0275 54 H17 2.6228 -8.1375 -2.8553 H 1 noname 0.0639 55 H18 1.5387 -12.1684 -2.8846 H 1 noname 0.0639 56 H19 4.6304 -8.6863 -1.6402 H 1 noname 0.0626 57 H20 3.5463 -12.7172 -1.6695 H 1 noname 0.0626 58 H21 -9.6511 -7.0120 -0.9044 H 1 noname 0.0626 59 H22 -7.6121 -7.5341 -4.5092 H 1 noname 0.0626 60 H23 -12.8194 -6.8076 -6.4762 H 1 noname 0.0447 61 H24 -11.0406 -6.7537 -6.5084 H 1 noname 0.0447 62 H25 -11.9545 -4.4615 -3.9631 H 1 noname 0.0447 63 H26 -11.0850 -4.6841 -5.5002 H 1 noname 0.0447 64 H27 -11.6587 -6.4632 -2.1195 H 1 noname 0.0639 65 H28 -9.6197 -6.9853 -5.7243 H 1 noname 0.0639 66 H29 1.7534 -10.3123 -6.0671 H 1 noname 0.0448 67 H30 2.4820 -11.4383 -4.8969 H 1 noname 0.0448 68 H31 7.6832 -12.5992 -0.4220 H 1 noname 0.0372 69 H32 8.1455 -10.8804 -0.4094 H 1 noname 0.0372 70 H33 -12.7320 -8.8671 -5.0979 H 1 noname 0.0448 71 H34 -10.9532 -8.8131 -5.1301 H 1 noname 0.0448 72 H35 -14.1013 -4.9400 -5.1081 H 1 noname 0.0448 73 H36 -13.2318 -5.1626 -6.6452 H 1 noname 0.0448 74 H37 10.7426 -12.9279 -2.0589 H 1 noname 0.2213 @BOND 1 1 33 1 2 2 35 1 3 3 36 1 4 4 20 1 5 4 32 1 6 5 32 2 7 6 37 1 8 6 74 1 9 7 37 2 10 8 10 1 11 8 13 1 12 8 15 1 13 9 18 1 14 9 28 1 15 9 29 1 16 10 20 1 17 10 38 1 18 10 39 1 19 11 12 1 20 11 14 1 21 11 40 1 22 11 41 1 23 12 19 1 24 12 42 1 25 12 43 1 26 13 22 2 27 13 23 1 28 14 26 2 29 14 27 1 30 15 33 1 31 15 44 1 32 15 45 1 33 16 17 1 34 16 24 2 35 16 25 1 36 17 21 1 37 17 46 1 38 17 47 1 39 18 30 2 40 18 31 1 41 19 32 1 42 19 48 1 43 19 49 1 44 20 50 1 45 20 51 1 46 21 34 1 47 21 52 1 48 21 53 1 49 22 24 1 50 22 54 1 51 23 25 2 52 23 55 1 53 24 56 1 54 25 57 1 55 26 30 1 56 26 58 1 57 27 31 2 58 27 59 1 59 28 36 1 60 28 62 1 61 28 63 1 62 29 35 1 63 29 60 1 64 29 61 1 65 30 64 1 66 31 65 1 67 33 66 1 68 33 67 1 69 34 37 1 70 34 68 1 71 34 69 1 72 35 70 1 73 35 71 1 74 36 72 1 75 36 73 1 @SUBSTRUCTURE 1 noname 1