@MOLECULE 172195 66 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.1628 4.9434 10.0551 Cl 1 noname -0.0717 2 C1 6.2396 6.5845 9.6718 C.2 1 noname 0.0312 3 C2 5.9951 7.5966 10.6561 C.2 1 noname 0.0216 4 C3 6.5506 7.0286 8.3549 C.2 1 noname 0.0006 5 C4 5.7986 7.2996 12.0836 C.2 1 noname 0.0245 6 C5 5.9633 8.9901 10.3671 C.2 1 noname -0.0049 7 C6 6.6094 8.4498 8.0192 C.2 1 noname -0.0152 8 O1 5.0367 7.9991 12.7855 O.2 1 noname -0.2930 9 N1 6.5219 6.1587 12.6622 N.3 1 noname -0.0647 10 C7 6.2755 9.3996 9.0451 C.2 1 noname -0.0294 11 C8 7.0230 8.9450 6.6913 C.2 1 noname -0.0057 12 C9 6.0422 5.8134 14.0082 C.3 1 noname 0.0190 13 C10 7.9705 5.8928 12.4383 C.3 1 noname 0.0190 14 C11 6.6523 10.2262 6.0963 C.2 1 noname 0.0124 15 C12 7.8803 8.0666 5.9420 C.2 1 noname -0.0217 16 C13 5.9450 4.2792 13.9422 C.3 1 noname 0.0119 17 C14 8.0214 4.3473 12.2835 C.3 1 noname 0.0119 18 C15 5.9187 11.2025 6.6160 C.1 1 noname -0.0198 19 C16 7.0939 10.5384 4.7871 C.2 1 noname 0.0202 20 C17 8.3011 8.4251 4.6409 C.2 1 noname -0.0097 21 N2 7.0891 3.5889 13.2078 N.3 1 noname -0.2977 22 C18 5.2624 12.1183 7.0500 C.1 1 noname -0.0287 23 N3 7.8805 9.6292 4.1352 N.2 1 noname -0.2604 24 C19 6.7191 11.7977 4.1505 C.3 1 noname 0.0381 25 C20 6.6930 2.3081 12.5478 C.3 1 noname 0.0097 26 C21 4.5291 13.1138 7.5423 C.2 1 noname -0.0258 27 C22 6.1658 1.2388 13.5224 C.3 1 noname -0.0375 28 C23 5.6134 2.3657 11.4337 C.3 1 noname -0.0375 29 C24 3.4508 12.8286 8.4368 C.2 1 noname 0.0129 30 C25 4.7965 14.4804 7.2015 C.2 1 noname -0.0244 31 C26 5.5432 0.1972 12.5982 C.3 1 noname -0.0517 32 C27 5.0593 0.9413 11.3455 C.3 1 noname -0.0517 33 N4 2.7231 13.8990 8.9234 N.2 1 noname -0.2633 34 C28 4.0326 15.5692 7.7157 C.2 1 noname -0.0315 35 C29 2.9741 15.2160 8.5999 C.2 1 noname 0.0172 36 N5 2.2079 16.1806 9.1272 N.3 1 noname -0.1209 37 H1 6.7458 6.2719 7.5950 H 1 noname 0.0644 38 H2 5.7076 9.7209 11.1344 H 1 noname 0.0631 39 H3 6.2586 10.4645 8.8131 H 1 noname 0.0629 40 H4 6.8239 6.0876 14.7166 H 1 noname 0.0449 41 H5 5.0394 6.2265 14.1162 H 1 noname 0.0449 42 H6 8.2447 6.3496 11.4873 H 1 noname 0.0449 43 H7 8.4998 6.1715 13.3495 H 1 noname 0.0449 44 H8 8.2146 7.1192 6.3648 H 1 noname 0.0645 45 H9 6.0138 3.9339 14.9738 H 1 noname 0.0444 46 H10 5.0528 4.0645 13.3540 H 1 noname 0.0444 47 H11 7.6632 4.1316 11.2769 H 1 noname 0.0444 48 H12 9.0257 4.0458 12.5809 H 1 noname 0.0444 49 H13 8.9409 7.7822 4.0363 H 1 noname 0.0839 50 H14 6.4981 12.5406 4.9168 H 1 noname 0.0296 51 H15 7.5428 12.1501 3.5296 H 1 noname 0.0296 52 H16 5.8368 11.6425 3.5296 H 1 noname 0.0296 53 H17 7.6742 2.0899 12.1262 H 1 noname 0.0467 54 H18 7.0205 0.7790 14.0185 H 1 noname 0.0282 55 H19 5.3657 1.6827 14.1148 H 1 noname 0.0282 56 H20 4.8062 3.0105 11.7813 H 1 noname 0.0282 57 H21 6.1154 2.5812 10.4905 H 1 noname 0.0282 58 H22 3.1886 11.8155 8.7417 H 1 noname 0.0853 59 H23 5.6182 14.7016 6.5203 H 1 noname 0.0637 60 H24 6.3415 -0.4775 12.2888 H 1 noname 0.0267 61 H25 4.6619 -0.1971 13.1041 H 1 noname 0.0267 62 H26 3.9733 1.0118 11.4078 H 1 noname 0.0267 63 H27 5.5260 0.4650 10.4832 H 1 noname 0.0267 64 H28 4.2441 16.6049 7.4501 H 1 noname 0.0656 65 H29 2.6040 17.0882 9.3260 H 1 noname 0.1257 66 H30 1.2343 16.0000 9.3260 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 25 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 34 2 37 31 32 1 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 20 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 34 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1