@MOLECULE 118984440 40 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.4776 8.1971 -2.1474 Cl 1 noname -0.1252 2 Cl2 -4.4692 1.5448 -3.4658 Cl 1 noname -0.1252 3 S1 -3.4380 6.9959 2.5496 S.3 1 noname -0.1407 4 S2 -6.8977 9.6279 2.2726 S 1 noname 0.0268 5 P1 -2.8701 5.1449 -0.0593 P 1 noname -0.1506 6 O1 -1.6011 4.2575 0.3776 O.3 1 noname -0.2002 7 O2 -4.0007 4.8103 0.8206 O.2 1 noname -0.2618 8 O3 -8.3135 9.6161 3.1953 O.3 1 noname -0.1454 9 O4 -7.2590 9.3794 0.7443 O.2 1 noname -0.1607 10 O5 -6.1777 11.0373 2.4247 O.2 1 noname -0.1607 11 N1 -2.3469 6.6974 0.1031 N.3 1 noname -0.0309 12 N2 -3.2997 4.8874 -1.6096 N.3 1 noname -0.0290 13 C1 -1.9607 6.9627 1.5218 C.3 1 noname 0.0670 14 C2 -0.9154 6.0044 2.1500 C.3 1 noname -0.0030 15 C3 -1.1700 4.5256 1.7556 C.3 1 noname 0.0629 16 C4 -3.6476 3.4791 -1.7914 C.3 1 noname 0.0243 17 C5 -4.4542 5.7212 -1.9402 C.3 1 noname 0.0243 18 C6 -4.5400 8.2978 1.9743 C.3 1 noname 0.0135 19 C7 -4.0511 3.2373 -3.2473 C.3 1 noname 0.0359 20 C8 -4.0901 7.1950 -1.7499 C.3 1 noname 0.0359 21 C9 -5.7957 8.3261 2.8479 C.3 1 noname 0.0913 22 H1 -1.5906 7.9871 1.5634 H 1 noname 0.0590 23 H2 -0.9405 6.1004 3.2355 H 1 noname 0.0315 24 H3 0.0550 6.2797 1.7368 H 1 noname 0.0315 25 H4 -1.5391 6.8499 -0.5041 H 1 noname 0.1379 26 H5 -1.8814 4.0812 2.4517 H 1 noname 0.0577 27 H6 -0.2575 3.9601 1.9439 H 1 noname 0.0577 28 H7 -4.4803 3.2230 -1.1363 H 1 noname 0.0451 29 H8 -2.7869 2.8574 -1.5449 H 1 noname 0.0451 30 H9 -5.2869 5.4651 -1.2851 H 1 noname 0.0451 31 H10 -4.7417 5.5490 -2.9775 H 1 noname 0.0451 32 H11 -4.8217 8.1042 0.9393 H 1 noname 0.0394 33 H12 -4.0309 9.2594 2.0386 H 1 noname 0.0394 34 H13 -4.9118 3.8590 -3.4939 H 1 noname 0.0448 35 H14 -3.8027 7.3673 -0.7127 H 1 noname 0.0448 36 H15 -3.2575 7.4511 -2.4050 H 1 noname 0.0448 37 H16 -3.2184 3.4934 -3.9024 H 1 noname 0.0448 38 H17 -6.3048 7.3644 2.7837 H 1 noname 0.0496 39 H18 -5.5140 8.5196 3.8830 H 1 noname 0.0496 40 H19 -8.0903 9.7637 4.1381 H 1 noname 0.2384 @BOND 1 1 20 1 2 2 19 1 3 13 3 1 4 3 18 1 5 4 8 1 6 4 9 2 7 4 10 2 8 4 21 1 9 5 6 1 10 5 7 2 11 5 11 1 12 5 12 1 13 6 15 1 14 8 40 1 15 11 13 1 16 11 25 1 17 12 16 1 18 12 17 1 19 13 14 1 20 13 22 1 21 14 15 1 22 14 23 1 23 14 24 1 24 15 26 1 25 15 27 1 26 16 19 1 27 16 28 1 28 16 29 1 29 17 20 1 30 17 30 1 31 17 31 1 32 18 21 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 37 1 37 20 35 1 38 20 36 1 39 21 38 1 40 21 39 1 @SUBSTRUCTURE 1 noname 1