@MOLECULE 90478645 33 33 1 SMALL USER_CHARGES @ATOM 1 I1 -1.3157 -4.7122 0.8213 I 1 noname -0.0416 2 I2 -1.6757 1.2249 1.4539 I 1 noname -0.0425 3 I3 -1.5501 -2.4725 6.3194 I 1 noname -0.0416 4 O1 -1.5952 -0.8818 -0.5961 O.2 1 noname -0.2931 5 O2 2.9896 -1.2265 -2.4769 O.3 1 noname -0.3949 6 O3 -3.0804 1.0275 4.0488 O.3 1 noname -0.2170 7 O4 -1.7193 0.4826 5.6917 O.2 1 noname -0.2566 8 O5 0.4611 -6.3415 4.4038 O.2 1 noname -0.2771 9 N1 0.1867 -2.2406 -0.4481 N.3 1 noname -0.0739 10 N2 -0.6440 -4.4179 4.0747 N.3 1 noname -0.1271 11 C1 -1.1649 -1.7899 1.5078 C.2 1 noname 0.0640 12 C2 -1.0243 -3.2290 3.4748 C.2 1 noname 0.0612 13 C3 -1.1129 -3.0837 2.0762 C.2 1 noname 0.0695 14 C4 -1.5894 -0.8249 3.7299 C.2 1 noname 0.0683 15 C5 -1.4469 -0.6604 2.3304 C.2 1 noname 0.0742 16 C6 -1.3537 -2.1196 4.2841 C.2 1 noname 0.0729 17 C7 -0.8848 -1.6190 0.1305 C.2 1 noname 0.0293 18 C8 0.8084 -1.8051 -1.6510 C.3 1 noname 0.0263 19 C9 2.3117 -1.7415 -1.3400 C.3 1 noname 0.0562 20 C10 -2.0900 0.2485 4.5264 C.2 1 noname 0.1010 21 C11 0.3994 -5.2680 3.7498 C.2 1 noname 0.1285 22 C12 1.5477 -4.9264 2.8629 C.3 1 noname 0.0098 23 H1 0.4717 -0.8090 -1.9679 H 1 noname 0.0456 24 H2 0.5889 -2.5244 -2.4409 H 1 noname 0.0456 25 H3 0.6026 -3.0062 0.0024 H 1 noname 0.1314 26 H4 -1.1225 -4.6079 4.9178 H 1 noname 0.1371 27 H5 2.4957 -1.0847 -0.4835 H 1 noname 0.0577 28 H6 2.6956 -2.7379 -1.1025 H 1 noname 0.0577 29 H7 1.9143 -5.8031 2.3636 H 1 noname 0.0324 30 H8 1.2751 -4.2368 2.0646 H 1 noname 0.0324 31 H9 2.3479 -4.4895 3.4603 H 1 noname 0.0324 32 H10 3.9508 -1.1808 -2.2912 H 1 noname 0.2100 33 H11 -3.4654 1.7561 4.5788 H 1 noname 0.2216 @BOND 1 1 13 1 2 2 15 1 3 3 16 1 4 4 17 2 5 5 19 1 6 5 32 1 7 6 20 1 8 6 33 1 9 7 20 2 10 8 21 2 11 9 17 1 12 9 18 1 13 9 25 1 14 10 12 1 15 10 21 1 16 10 26 1 17 11 13 1 18 11 15 2 19 11 17 1 20 12 13 2 21 12 16 1 22 14 15 1 23 14 16 2 24 14 20 1 25 18 19 1 26 18 23 1 27 18 24 1 28 19 27 1 29 19 28 1 30 21 22 1 31 22 29 1 32 22 30 1 33 22 31 1 @SUBSTRUCTURE 1 noname 1