@MOLECULE DB04150 43 43 1 SMALL USER_CHARGES @ATOM 1 I1 -1.2237 -1.4697 0.1346 I 1 noname -0.0414 2 C1 0.0096 0.1679 0.1397 C.2 1 noname 0.0096 3 C2 1.3744 0.0108 -0.0719 C.2 1 noname 0.0456 4 C3 -0.5190 1.4354 0.3547 C.2 1 noname -0.0203 5 O1 1.8878 -1.2202 -0.2807 O.3 1 noname -0.2738 6 C4 2.2106 1.1211 -0.0684 C.2 1 noname 0.0096 7 C5 0.3172 2.5457 0.3582 C.2 1 noname -0.0512 8 I2 4.2234 0.8894 -0.3805 I 1 noname -0.0414 9 C6 1.6820 2.3886 0.1466 C.2 1 noname -0.0203 10 C7 -0.2380 3.8770 0.5840 C.3 1 noname 0.0027 11 C8 -0.6340 4.4986 -0.7567 C.3 1 noname 0.1202 12 N1 -1.1569 5.7524 -0.5440 N.2 1 noname -0.2244 13 C9 -1.6146 3.6749 -1.3930 C.2 1 noname 0.0353 14 C10 -0.6024 6.7722 -1.0714 C.2 1 noname 0.0192 15 O2 -2.1038 4.0201 -2.5693 O.3 1 noname -0.2580 16 N2 -2.0163 2.6069 -0.8240 N.2 1 noname -0.2107 17 O3 -1.1044 7.9759 -0.8672 O.3 1 noname -0.2659 18 C11 0.5632 6.6121 -1.8841 C.3 1 noname -0.0002 19 C12 -2.9591 1.8149 -1.4358 C.3 1 noname 0.1632 20 C13 -2.3773 0.4197 -1.6725 C.2 1 noname 0.1491 21 C14 -4.1376 1.7119 -0.5801 C.3 1 noname 0.0833 22 O4 -2.2913 -0.0326 -2.8346 O.2 1 noname -0.2459 23 O5 -1.9569 -0.3227 -0.6263 O.3 1 noname -0.2111 24 O6 -4.6776 3.0067 -0.3604 O.3 1 noname -0.3905 25 C15 -3.7416 1.0903 0.7607 C.3 1 noname -0.0363 26 H1 -1.5892 1.5586 0.5206 H 1 noname 0.0637 27 H2 2.0633 -1.6412 0.5640 H 1 noname 0.2182 28 H3 2.3377 3.2593 0.1493 H 1 noname 0.0637 29 H4 -1.1512 3.7272 1.1600 H 1 noname 0.0343 30 H5 0.5747 4.4746 0.9968 H 1 noname 0.0343 31 H6 0.1981 4.6426 -1.4459 H 1 noname 0.0645 32 H7 -2.3133 3.2302 -3.0731 H 1 noname 0.2196 33 H8 -1.1722 8.1384 0.0765 H 1 noname 0.2195 34 H9 1.4380 6.4920 -1.2451 H 1 noname 0.0317 35 H10 0.4490 5.7295 -2.5134 H 1 noname 0.0317 36 H11 0.6912 7.4929 -2.5134 H 1 noname 0.0317 37 H12 -3.2175 2.3417 -2.3543 H 1 noname 0.0689 38 H13 -4.9032 1.1375 -1.1017 H 1 noname 0.0625 39 H14 -2.0428 -1.2546 -0.8401 H 1 noname 0.2213 40 H15 -4.7454 3.1693 0.5833 H 1 noname 0.2105 41 H16 -3.7659 0.0037 0.6786 H 1 noname 0.0257 42 H17 -2.7349 1.4122 1.0272 H 1 noname 0.0257 43 H18 -4.4420 1.4122 1.5314 H 1 noname 0.0257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 17 1 18 14 18 1 19 19 16 1 20 19 20 1 21 19 21 1 22 20 22 2 23 20 23 1 24 21 24 1 25 21 25 1 26 4 26 1 27 5 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 15 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 21 38 1 39 23 39 1 40 24 40 1 41 25 41 1 42 25 42 1 43 25 43 1 @SUBSTRUCTURE 1 noname 1