@MOLECULE DB07173 32 34 1 SMALL USER_CHARGES @ATOM 1 I1 1.7023 -1.7961 1.2494 I 1 noname -0.0420 2 C1 1.1226 -0.1014 0.2521 C.2 1 noname 0.0076 3 C2 0.3712 0.0028 -0.9022 C.2 1 noname -0.0153 4 C3 1.3893 1.2247 0.5714 C.2 1 noname -0.0706 5 C4 -0.1611 -0.9987 -1.7364 C.2 1 noname 0.0498 6 C5 0.1898 1.3443 -1.2557 C.2 1 noname 0.0994 7 N1 0.8217 2.0771 -0.3194 N.3 1 noname 0.0090 8 N2 -0.8257 -0.5822 -2.8615 N.2 1 noname -0.2649 9 N3 -0.0246 -2.2993 -1.4444 N.3 1 noname -0.1111 10 N4 -0.5054 1.7083 -2.3878 N.2 1 noname -0.2519 11 C6 0.8506 3.5172 -0.3334 C.3 1 noname 0.1576 12 C7 -1.0118 0.7337 -3.2030 C.2 1 noname 0.0529 13 O1 -0.4674 4.0275 -0.2380 O.3 1 noname -0.3511 14 C8 1.6315 4.2622 0.7678 C.3 1 noname 0.1256 15 C9 -0.2292 5.4272 -0.1315 C.3 1 noname 0.0859 16 O2 2.9959 4.3709 0.3896 O.3 1 noname -0.3857 17 C10 0.9943 5.6390 0.7636 C.3 1 noname 0.1101 18 C11 -1.4467 6.1051 0.5002 C.3 1 noname -0.0359 19 O3 1.8759 6.5667 0.1483 O.3 1 noname -0.3874 20 H1 1.9781 1.5592 1.4256 H 1 noname 0.0804 21 H2 -0.8431 -2.8808 -1.3344 H 1 noname 0.1258 22 H3 0.8967 -2.6982 -1.3344 H 1 noname 0.1258 23 H4 1.3080 3.6666 -1.3115 H 1 noname 0.0852 24 H5 -1.5547 1.0013 -4.1095 H 1 noname 0.1062 25 H6 1.6668 3.7757 1.7426 H 1 noname 0.0674 26 H7 -0.0635 5.7912 -1.1454 H 1 noname 0.0629 27 H8 3.5437 4.4145 1.1768 H 1 noname 0.2107 28 H9 0.8017 6.0702 1.7459 H 1 noname 0.0656 29 H10 -1.3651 6.0596 1.5862 H 1 noname 0.0258 30 H11 -1.4883 7.1468 0.1822 H 1 noname 0.0258 31 H12 -2.3542 5.5917 0.1822 H 1 noname 0.0258 32 H13 2.3448 7.0600 0.8253 H 1 noname 0.2106 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 6 7 1 11 11 7 1 12 8 12 2 13 10 12 1 14 11 13 1 15 11 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 15 17 1 21 17 19 1 22 4 20 1 23 9 21 1 24 9 22 1 25 11 23 1 26 12 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 @SUBSTRUCTURE 1 noname 1