@MOLECULE 50342305 30 31 1 SMALL USER_CHARGES @ATOM 1 I1 -2.0451 1.1510 -0.0555 I 1 noname -0.0442 2 C1 -0.1962 0.9955 -0.9190 C.2 1 noname -0.0237 3 C2 0.9672 0.9857 -0.0888 C.2 1 noname -0.0300 4 C3 -0.0959 0.9009 -2.3397 C.2 1 noname -0.0366 5 C4 2.2469 0.8923 -0.7244 C.2 1 noname -0.0433 6 C5 1.1666 0.7566 -2.9768 C.2 1 noname -0.0521 7 C6 2.3249 0.7323 -2.1456 C.2 1 noname -0.0522 8 C7 3.5015 1.0844 0.0503 C.3 1 noname 0.0468 9 C8 3.8872 2.5289 0.0415 C.2 1 noname 0.1355 10 O1 3.2227 3.3403 -0.6317 O.2 1 noname -0.2738 11 N1 4.9175 3.0243 0.7853 N.3 1 noname -0.1109 12 C9 5.2125 4.3273 1.1788 C.2 1 noname 0.0902 13 S1 6.7128 4.8364 1.9502 S.3 1 noname -0.1801 14 C10 4.3769 5.4767 1.3348 C.2 1 noname 0.0390 15 C11 6.2617 6.4459 2.5109 C.2 1 noname 0.0219 16 C12 3.0590 5.6320 1.0115 C.2 1 noname 0.0210 17 C13 4.9455 6.5493 2.0586 C.2 1 noname 0.0089 18 O2 2.6454 5.7266 -0.1323 O.2 1 noname -0.2949 19 N2 2.1672 5.6837 2.0103 N.3 1 noname -0.0860 20 H1 0.8811 1.0475 0.9961 H 1 noname 0.0636 21 H2 -0.9991 0.9396 -2.9486 H 1 noname 0.0633 22 H3 1.2435 0.6679 -4.0604 H 1 noname 0.0623 23 H4 3.2998 0.5870 -2.6109 H 1 noname 0.0625 24 H5 3.2719 0.8260 1.0841 H 1 noname 0.0411 25 H6 4.2837 0.5462 -0.4851 H 1 noname 0.0411 26 H7 5.5650 2.3131 1.0936 H 1 noname 0.1379 27 H8 6.7306 7.2623 3.0600 H 1 noname 0.0740 28 H9 4.3715 7.4521 2.2671 H 1 noname 0.0640 29 H10 2.4835 5.7031 2.9693 H 1 noname 0.1274 30 H11 1.1786 5.7031 1.8041 H 1 noname 0.1274 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 17 2 19 16 18 2 20 16 19 1 21 3 20 1 22 4 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 11 26 1 28 15 27 1 29 17 28 1 30 19 29 1 31 19 30 1 @SUBSTRUCTURE 1 noname 1