@MOLECULE DB04711 48 49 1 SMALL USER_CHARGES @ATOM 1 I1 0.2147 -1.7603 1.9923 I 1 noname -0.0416 2 C1 0.0068 -0.2755 0.5569 C.2 1 noname 0.0622 3 C2 0.9383 -0.2614 -0.5214 C.2 1 noname 0.0467 4 C3 -1.0285 0.7072 0.5587 C.2 1 noname 0.0538 5 N1 2.0354 -1.0336 -0.4468 N.3 1 noname -0.1276 6 C4 0.7547 0.6029 -1.6276 C.2 1 noname 0.0331 7 C5 -1.1920 1.5482 -0.5784 C.2 1 noname 0.0377 8 C6 -1.9035 0.8748 1.7348 C.2 1 noname 0.0991 9 C7 3.0109 -0.8425 0.4829 C.2 1 noname 0.1301 10 I2 2.0295 0.6283 -3.2305 I 1 noname -0.0424 11 C8 -0.3143 1.5056 -1.6619 C.2 1 noname 0.0154 12 I3 -2.7153 2.8953 -0.8858 I 1 noname -0.0433 13 O1 -1.4680 0.6221 2.8789 O.2 1 noname -0.2567 14 O2 -3.1744 1.3011 1.5753 O.3 1 noname -0.2171 15 O3 3.0848 0.1708 1.2408 O.2 1 noname -0.2760 16 C9 4.0004 -1.9003 0.6069 C.3 1 noname 0.0215 17 C10 4.1257 -2.3581 2.0884 C.3 1 noname -0.0445 18 C11 5.5607 -2.8707 2.1893 C.3 1 noname -0.0445 19 C12 6.2329 -3.2516 3.5486 C.3 1 noname 0.0215 20 C13 7.4353 -4.1283 3.3101 C.2 1 noname 0.1301 21 O4 7.7105 -4.4959 2.1431 O.2 1 noname -0.2760 22 N2 8.2292 -4.5579 4.3231 N.3 1 noname -0.1276 23 C14 9.3543 -5.3693 4.3322 C.2 1 noname 0.0467 24 C15 9.9117 -5.5856 5.6370 C.2 1 noname 0.0622 25 C16 10.0316 -6.0188 3.2161 C.2 1 noname 0.0331 26 I4 9.1935 -4.8176 7.3801 I 1 noname -0.0416 27 C17 11.0580 -6.3834 5.8454 C.2 1 noname 0.0538 28 I5 9.7787 -6.1294 1.1706 I 1 noname -0.0424 29 C18 11.1805 -6.8136 3.4589 C.2 1 noname 0.0154 30 C19 11.6997 -7.0026 4.7556 C.2 1 noname 0.0377 31 C20 11.5550 -6.5582 7.1317 C.2 1 noname 0.0991 32 I6 13.3645 -8.1619 5.0506 I 1 noname -0.0433 33 O5 12.1489 -7.6158 7.4339 O.2 1 noname -0.2567 34 O6 11.3964 -5.5858 8.0546 O.3 1 noname -0.2171 35 H1 2.1304 -1.7855 -1.1144 H 1 noname 0.1371 36 H2 -0.4607 2.1642 -2.5179 H 1 noname 0.0645 37 H3 -3.5771 1.4362 2.4363 H 1 noname 0.2216 38 H4 3.6015 -2.7370 0.0333 H 1 noname 0.0361 39 H5 4.9476 -1.4444 0.3188 H 1 noname 0.0361 40 H6 4.0424 -1.4780 2.7260 H 1 noname 0.0271 41 H7 3.4590 -3.2068 2.2412 H 1 noname 0.0271 42 H8 5.5322 -3.8059 1.6301 H 1 noname 0.0271 43 H9 6.1521 -2.0328 1.8203 H 1 noname 0.0271 44 H10 6.6161 -2.3309 3.9887 H 1 noname 0.0361 45 H11 5.5203 -3.8642 4.1009 H 1 noname 0.0361 46 H12 7.9317 -4.2147 5.2252 H 1 noname 0.1371 47 H13 11.6819 -7.2958 2.6198 H 1 noname 0.0645 48 H14 11.4584 -5.9660 8.9339 H 1 noname 0.2216 @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 4 8 1 8 5 9 1 9 6 10 1 10 6 11 2 11 7 12 1 12 7 11 1 13 8 13 2 14 8 14 1 15 9 15 2 16 9 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 2 22 20 22 1 23 22 23 1 24 23 24 2 25 23 25 1 26 24 26 1 27 24 27 1 28 25 28 1 29 25 29 2 30 27 30 2 31 27 31 1 32 29 30 1 33 30 32 1 34 31 33 2 35 31 34 1 36 5 35 1 37 11 36 1 38 14 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 22 46 1 48 29 47 1 49 34 48 1 @SUBSTRUCTURE 1 noname 1