@MOLECULE 71587121 45 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.0340 -0.5761 -5.7077 Cl 1 noname -0.0951 2 Cl2 -0.4626 -2.5129 -7.1361 Cl 1 noname -0.0951 3 O1 1.5171 0.6246 -4.6348 O.3 1 noname -0.3865 4 O2 -1.3058 3.7379 -7.2479 O.3 1 noname -0.2057 5 O3 0.5442 -0.4252 -8.4330 O.2 1 noname -0.2850 6 O4 -2.8192 4.6965 -8.6085 O.2 1 noname -0.2539 7 O5 -2.0275 4.3739 0.0205 O.3 1 noname -0.2257 8 O6 -0.5252 5.6113 -0.0767 O.2 1 noname -0.2568 9 O7 -2.6832 8.7938 -4.9926 O.3 1 noname -0.2188 10 O8 -0.6508 8.4506 -5.8332 O.2 1 noname -0.2558 11 N1 0.3991 1.3692 -7.1737 N.3 1 noname -0.0638 12 N2 -0.7678 4.4712 -0.1808 N.2 1 noname -0.2090 13 C1 0.0914 2.1228 -6.0237 C.3 1 noname 0.0683 14 C2 1.1884 1.9747 -4.9195 C.3 1 noname 0.0971 15 C3 -0.0967 3.5889 -6.4849 C.3 1 noname 0.0750 16 C4 0.7078 2.5784 -3.6514 C.2 1 noname -0.0444 17 C5 -0.4434 2.0867 -2.9967 C.2 1 noname -0.0338 18 C6 1.3513 3.7035 -3.1286 C.2 1 noname -0.0338 19 C7 0.1415 0.0519 -7.3588 C.2 1 noname 0.0561 20 C8 -0.9383 2.7247 -1.8474 C.2 1 noname -0.0069 21 C9 0.8696 4.3300 -1.9700 C.2 1 noname -0.0069 22 C10 -0.3131 3.8803 -1.3144 C.2 1 noname 0.0188 23 C11 -1.8811 4.8547 -7.7728 C.2 1 noname 0.1406 24 C12 -0.4532 -0.9117 -6.4128 C.3 1 noname 0.1801 25 C13 -1.4517 6.2066 -7.4343 C.3 1 noname 0.0430 26 C14 -2.4008 6.9056 -6.4527 C.3 1 noname 0.0428 27 C15 -1.8481 8.0751 -5.7573 C.2 1 noname 0.1350 28 H1 -0.8822 1.7960 -5.6442 H 1 noname 0.0524 29 H2 2.1330 2.4131 -5.2507 H 1 noname 0.0669 30 H3 -0.1344 4.2421 -5.6131 H 1 noname 0.0590 31 H4 0.7660 3.9264 -7.0593 H 1 noname 0.0590 32 H5 0.8840 1.8174 -7.8685 H 1 noname 0.1316 33 H6 -0.9450 1.2775 -3.3584 H 1 noname 0.0627 34 H7 2.1735 4.0948 -3.5927 H 1 noname 0.0627 35 H8 2.2064 0.5960 -3.9387 H 1 noname 0.2109 36 H9 -1.7713 2.3336 -1.4031 H 1 noname 0.0656 37 H10 1.3922 5.1283 -1.6088 H 1 noname 0.0656 38 H11 0.2000 -0.9048 -5.5403 H 1 noname 0.0743 39 H12 -0.4488 6.1735 -7.0088 H 1 noname 0.0378 40 H13 -1.4611 6.8335 -8.3260 H 1 noname 0.0378 41 H14 -2.7614 6.1840 -5.7198 H 1 noname 0.0378 42 H15 -3.3263 7.1913 -6.9527 H 1 noname 0.0378 43 H16 -2.3460 9.5989 -4.5630 H 1 noname 0.2213 44 H17 -2.2417 4.7064 0.9171 H 1 noname 0.2597 45 H18 -0.3405 4.0253 0.5250 H 1 noname 0.2774 @BOND 1 1 24 1 2 2 24 1 3 14 3 1 4 3 35 1 5 4 15 1 6 4 23 1 7 5 19 2 8 6 23 2 9 7 12 1 10 7 44 1 11 8 12 2 12 9 27 1 13 9 43 1 14 10 27 2 15 13 11 1 16 11 19 1 17 11 32 1 18 12 22 1 19 12 45 1 20 13 14 1 21 13 15 1 22 13 28 1 23 14 16 1 24 14 29 1 25 15 30 1 26 15 31 1 27 16 17 2 28 16 18 1 29 17 20 1 30 17 33 1 31 18 21 2 32 18 34 1 33 19 24 1 34 20 22 2 35 20 36 1 36 21 22 1 37 21 37 1 38 23 25 1 39 24 38 1 40 25 26 1 41 25 39 1 42 25 40 1 43 26 27 1 44 26 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1