@MOLECULE 91826826 32 33 1 SMALL USER_CHARGES @ATOM 1 As1 -1.0622 -1.2999 -0.1558 As 1 noname 0.0742 2 S1 -2.9590 -0.2699 0.5099 S.3 1 noname -0.1188 3 S2 -0.7052 -2.1092 1.9150 S.3 1 noname -0.1222 4 O1 -1.4237 2.2753 0.5688 O.3 1 noname -0.3951 5 O2 3.1581 2.6688 -1.8923 O.3 1 noname -0.2788 6 O3 2.6863 3.5065 2.7997 O.2 1 noname -0.2771 7 N1 2.2444 2.5473 0.8129 N.3 1 noname -0.1316 8 C1 -2.2603 0.3696 2.0890 C.3 1 noname 0.0374 9 C2 -1.3541 -0.6647 2.8508 C.3 1 noname 0.0079 10 C3 -1.5419 1.7429 1.9046 C.3 1 noname 0.0558 11 C4 0.3817 -0.2429 -0.8286 C.2 1 noname -0.0472 12 C5 0.9790 0.5778 0.1419 C.2 1 noname -0.0117 13 C6 0.8187 -0.1695 -2.1642 C.2 1 noname -0.0368 14 C7 1.8773 1.6120 -0.1625 C.2 1 noname 0.0086 15 C8 2.2764 1.7184 -1.5158 C.2 1 noname 0.0253 16 C9 1.8068 0.7917 -2.4839 C.2 1 noname -0.0210 17 C10 2.3717 2.4665 2.1815 C.2 1 noname 0.1284 18 C11 2.2172 1.3034 3.0674 C.3 1 noname 0.0098 19 H1 -3.0823 0.5838 2.7589 H 1 noname 0.0448 20 H2 -1.8727 -1.0136 3.7438 H 1 noname 0.0391 21 H3 -0.4994 -0.0827 3.1955 H 1 noname 0.0391 22 H4 -2.0071 2.4861 2.5521 H 1 noname 0.0575 23 H5 -0.5354 1.6192 2.3044 H 1 noname 0.0575 24 H6 0.7234 0.3990 1.0875 H 1 noname 0.0643 25 H7 0.4434 -0.7972 -2.8775 H 1 noname 0.0626 26 H8 2.1617 0.8359 -3.4541 H 1 noname 0.0650 27 H9 2.4561 3.4175 0.4522 H 1 noname 0.1371 28 H10 -0.9551 3.1354 0.6002 H 1 noname 0.2100 29 H11 3.3211 2.5998 -2.8562 H 1 noname 0.2182 30 H12 1.4354 1.5055 3.7995 H 1 noname 0.0324 31 H13 1.9438 0.4297 2.4757 H 1 noname 0.0324 32 H14 3.1580 1.1125 3.5838 H 1 noname 0.0324 @BOND 1 1 2 1 2 1 3 1 3 1 11 1 4 2 8 1 5 3 9 1 6 4 10 1 7 4 28 1 8 5 15 1 9 5 29 1 10 6 17 2 11 7 14 1 12 7 17 1 13 7 27 1 14 8 9 1 15 8 10 1 16 8 19 1 17 9 20 1 18 9 21 1 19 10 22 1 20 10 23 1 21 11 12 2 22 11 13 1 23 12 14 1 24 12 24 1 25 13 16 2 26 13 25 1 27 14 15 2 28 15 16 1 29 16 26 1 30 17 18 1 31 18 30 1 32 18 31 1 33 18 32 1 @SUBSTRUCTURE 1 noname 1