@MOLECULE 92287802 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.1304 -1.0718 2.1466 Cl 1 noname -0.0568 2 Cl2 -2.1013 2.8536 0.2913 Cl 1 noname -0.0744 3 O1 4.5637 1.7504 -5.5338 O.3 1 noname -0.3007 4 O2 6.8547 0.4787 -1.7346 O.3 1 noname -0.2678 5 O3 5.9735 3.0079 -3.3367 O.2 1 noname -0.2701 6 O4 1.7194 -1.4440 -0.8025 O.3 1 noname -0.1738 7 N1 5.7333 1.3122 -5.0495 N.3 1 noname 0.0322 8 N2 0.0831 0.1150 -1.5329 N.2 1 noname -0.2027 9 C1 6.6356 1.1901 -6.1893 C.3 1 noname 0.0348 10 C2 5.7477 0.3451 -7.0726 C.3 1 noname -0.0119 11 C3 4.3614 0.8833 -6.6535 C.3 1 noname 0.0705 12 C4 6.2327 1.8716 -3.7884 C.2 1 noname 0.1036 13 C5 7.1431 0.8026 -3.1089 C.3 1 noname 0.1369 14 C6 8.6053 1.2485 -3.1716 C.3 1 noname -0.0294 15 C7 5.5989 -0.0307 -1.4976 C.2 1 noname -0.0034 16 C8 4.6446 0.9310 -1.0741 C.2 1 noname -0.0165 17 C9 5.3055 -1.4254 -1.6898 C.2 1 noname -0.0165 18 C10 2.9825 -0.9015 -1.0398 C.2 1 noname -0.0056 19 C11 3.3216 0.4906 -0.8533 C.2 1 noname -0.0101 20 C12 3.9664 -1.8574 -1.4585 C.2 1 noname -0.0101 21 C13 0.7092 -0.5620 -0.5035 C.2 1 noname 0.0908 22 C14 0.4342 -0.2280 0.8624 C.2 1 noname 0.0635 23 C15 -0.4601 0.8567 1.0706 C.2 1 noname 0.0309 24 C16 -1.0653 1.5574 -0.0129 C.2 1 noname 0.0191 25 C17 -0.7922 1.1593 -1.3565 C.2 1 noname 0.0363 26 H1 6.7774 2.1691 -6.6470 H 1 noname 0.0461 27 H2 7.6169 0.7807 -5.9493 H 1 noname 0.0461 28 H3 5.8347 -0.7014 -6.7804 H 1 noname 0.0305 29 H4 5.9590 0.4399 -8.1378 H 1 noname 0.0305 30 H5 3.7227 0.0510 -6.3578 H 1 noname 0.0588 31 H6 3.8882 1.4573 -7.4502 H 1 noname 0.0588 32 H7 7.1078 -0.1326 -3.6649 H 1 noname 0.0704 33 H8 8.8637 1.5034 -4.1993 H 1 noname 0.0262 34 H9 8.7467 2.1213 -2.5342 H 1 noname 0.0262 35 H10 9.2473 0.4383 -2.8258 H 1 noname 0.0262 36 H11 4.9059 1.9070 -0.9340 H 1 noname 0.0651 37 H12 6.0295 -2.0821 -1.9813 H 1 noname 0.0651 38 H13 2.6049 1.1554 -0.5621 H 1 noname 0.0651 39 H14 3.7109 -2.8361 -1.5893 H 1 noname 0.0651 40 H15 -0.6756 1.1427 2.0257 H 1 noname 0.0656 41 H16 -1.2276 1.6292 -2.1502 H 1 noname 0.0856 @BOND 1 1 22 1 2 2 24 1 3 3 7 1 4 3 11 1 5 13 4 1 6 4 15 1 7 5 12 2 8 6 18 1 9 6 21 1 10 7 9 1 11 7 12 1 12 8 21 1 13 8 25 2 14 9 10 1 15 9 26 1 16 9 27 1 17 10 11 1 18 10 28 1 19 10 29 1 20 11 30 1 21 11 31 1 22 12 13 1 23 13 14 1 24 13 32 1 25 14 33 1 26 14 34 1 27 14 35 1 28 15 16 2 29 15 17 1 30 16 19 1 31 16 36 1 32 17 20 2 33 17 37 1 34 18 19 2 35 18 20 1 36 19 38 1 37 20 39 1 38 21 22 2 39 22 23 1 40 23 24 2 41 23 40 1 42 24 25 1 43 25 41 1 @SUBSTRUCTURE 1 noname 1