@MOLECULE 121488132 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.0214 -3.2404 -0.8705 Cl 1 noname -0.0748 2 Cl2 -3.3287 -5.0534 1.6975 Cl 1 noname -0.0693 3 O1 -2.6180 0.9376 -1.1529 O.3 1 noname -0.2173 4 O2 -1.7438 2.6238 -1.2273 O.2 1 noname -0.2457 5 O3 0.0462 -0.3635 3.2392 O.3 1 noname -0.2249 6 O4 -0.2202 -1.9934 4.1315 O.2 1 noname -0.2558 7 N1 1.2016 0.2195 0.7281 N.3 1 noname -0.0308 8 N2 0.4190 2.0732 -0.1193 N.2 1 noname -0.1786 9 N3 -1.8117 1.6804 -0.5309 N.2 1 noname -0.1692 10 N4 0.0257 -1.6306 3.0480 N.2 1 noname -0.2017 11 N5 3.4392 -3.9100 0.9247 N.2 1 noname -0.2602 12 C1 2.2781 -0.5560 1.2682 C.3 1 noname -0.0341 13 C2 -0.1432 -0.0341 0.4528 C.2 1 noname -0.0253 14 C3 2.7664 -1.6467 0.3119 C.3 1 noname 0.0335 15 C4 -0.9135 -1.2395 0.7793 C.2 1 noname 0.0281 16 C5 -0.6068 1.1944 -0.1412 C.2 1 noname 0.0963 17 C6 1.4810 1.4867 0.3948 C.2 1 noname -0.0263 18 C7 -0.7586 -2.0080 2.0034 C.2 1 noname 0.0477 19 C8 3.6866 -2.5842 1.0196 C.2 1 noname 0.0003 20 C9 -1.9120 -1.7354 -0.1088 C.2 1 noname 0.0149 21 C10 -1.4568 -3.2310 2.1668 C.2 1 noname 0.0361 22 C11 -2.7417 -2.8440 0.1724 C.2 1 noname 0.0197 23 C12 4.7600 -2.1352 1.8235 C.2 1 noname -0.0318 24 C13 -2.4792 -3.6327 1.3082 C.2 1 noname 0.0340 25 C14 5.5432 -3.0773 2.5049 C.2 1 noname -0.0442 26 C15 4.1818 -4.8407 1.5518 C.2 1 noname -0.0057 27 C16 5.2624 -4.4462 2.3615 C.2 1 noname -0.0366 28 H1 2.0746 -1.0144 2.1912 H 1 noname 0.0477 29 H2 3.1159 0.0734 1.5417 H 1 noname 0.0477 30 H3 1.8957 -2.1919 -0.0770 H 1 noname 0.0348 31 H4 3.2919 -1.1476 -0.5266 H 1 noname 0.0348 32 H5 2.3886 1.9691 0.4911 H 1 noname 0.1016 33 H6 -2.0505 -1.3010 -1.0235 H 1 noname 0.0646 34 H7 -1.2543 -3.8414 2.9645 H 1 noname 0.0672 35 H8 4.9669 -1.1410 1.9535 H 1 noname 0.0641 36 H9 6.3162 -2.7648 3.1074 H 1 noname 0.0623 37 H10 3.9612 -5.8341 1.4186 H 1 noname 0.0839 38 H11 5.8456 -5.1461 2.8262 H 1 noname 0.0638 39 H12 -3.4642 1.4509 -1.1397 H 1 noname 0.2598 40 H13 0.9792 -0.0560 3.1323 H 1 noname 0.2597 41 H14 -2.2305 1.9151 0.2662 H 1 noname 0.2795 42 H15 0.8494 -2.0392 2.8687 H 1 noname 0.2775 @BOND 1 1 22 1 2 2 24 1 3 3 9 1 4 3 39 1 5 4 9 2 6 5 10 1 7 5 40 1 8 6 10 2 9 7 12 1 10 7 13 1 11 7 17 1 12 8 16 1 13 8 17 2 14 9 16 1 15 9 41 1 16 10 18 1 17 10 42 1 18 11 19 1 19 11 26 2 20 12 14 1 21 12 28 1 22 12 29 1 23 13 15 1 24 13 16 2 25 14 19 1 26 14 30 1 27 14 31 1 28 15 18 1 29 15 20 2 30 17 32 1 31 18 21 2 32 19 23 2 33 20 22 1 34 20 33 1 35 21 24 1 36 21 34 1 37 22 24 2 38 23 25 1 39 23 35 1 40 25 27 2 41 25 36 1 42 26 27 1 43 26 37 1 44 27 38 1 @SUBSTRUCTURE 1 noname 1