@MOLECULE 86278195 55 54 1 SMALL USER_CHARGES @ATOM 1 I1 0.2208 -0.2048 -1.3639 I 1 noname -0.0482 2 I2 -3.9203 -1.5711 0.7453 I 1 noname -0.0483 3 O1 -2.3116 3.0307 0.8347 O.3 1 noname -0.3926 4 O2 2.8262 -10.3621 4.3347 O.3 1 noname -0.2189 5 O3 1.6970 -8.6967 5.3467 O.2 1 noname -0.2559 6 C1 -0.2313 2.1916 -0.0451 C.3 1 noname -0.0266 7 C2 0.5601 3.1384 0.8594 C.3 1 noname -0.0508 8 C3 -1.5631 1.8428 0.6225 C.3 1 noname 0.0586 9 C4 1.8919 3.4871 0.1918 C.3 1 noname -0.0532 10 C5 -0.2724 -4.6337 0.7784 C.3 1 noname -0.0529 11 C6 -0.0062 -5.3157 2.1219 C.3 1 noname -0.0533 12 C7 -1.0789 -3.3538 1.0070 C.3 1 noname -0.0487 13 C8 -2.3545 0.8960 -0.2820 C.3 1 noname 0.0049 14 C9 2.6833 4.4339 1.0963 C.3 1 noname -0.0535 15 C10 0.8003 -6.5956 1.8933 C.3 1 noname -0.0528 16 C11 -1.3451 -2.6719 -0.3365 C.3 1 noname -0.0213 17 C12 1.0665 -7.2775 3.2368 C.3 1 noname -0.0439 18 C13 4.0150 4.7827 0.4287 C.3 1 noname -0.0561 19 C14 -1.6007 -0.3002 -0.4957 C.2 1 noname 0.0016 20 C15 -2.0989 -1.4757 -0.1229 C.2 1 noname 0.0009 21 C16 1.8730 -8.5574 3.0082 C.3 1 noname 0.0335 22 C17 4.8064 5.7294 1.3333 C.3 1 noname -0.0654 23 C18 2.1270 -9.2081 4.2902 C.2 1 noname 0.1348 24 H1 -0.4209 2.6774 -1.0023 H 1 noname 0.0293 25 H2 0.3433 1.2798 -0.2080 H 1 noname 0.0293 26 H3 -0.0145 4.0502 1.0223 H 1 noname 0.0267 27 H4 0.7497 2.6526 1.8166 H 1 noname 0.0267 28 H5 -1.3734 1.3570 1.5796 H 1 noname 0.0603 29 H6 1.7022 3.9729 -0.7653 H 1 noname 0.0266 30 H7 2.4664 2.5753 0.0289 H 1 noname 0.0266 31 H8 -0.8362 -5.3082 0.1340 H 1 noname 0.0267 32 H9 0.6764 -4.3853 0.3027 H 1 noname 0.0267 33 H10 -0.9550 -5.5641 2.5975 H 1 noname 0.0266 34 H11 0.5576 -4.6412 2.7663 H 1 noname 0.0266 35 H12 -2.0277 -3.6023 1.4826 H 1 noname 0.0270 36 H13 -0.5151 -2.6793 1.6514 H 1 noname 0.0270 37 H14 -3.3032 0.6476 0.1936 H 1 noname 0.0347 38 H15 -2.5441 1.3819 -1.2392 H 1 noname 0.0347 39 H16 2.1087 5.3457 1.2592 H 1 noname 0.0266 40 H17 2.8729 3.9481 2.0535 H 1 noname 0.0266 41 H18 0.2365 -7.2701 1.2489 H 1 noname 0.0267 42 H19 1.7491 -6.3471 1.4176 H 1 noname 0.0267 43 H20 -1.9089 -3.3464 -0.9809 H 1 noname 0.0321 44 H21 -0.3963 -2.4235 -0.8122 H 1 noname 0.0321 45 H22 0.1177 -7.5260 3.7124 H 1 noname 0.0272 46 H23 1.6303 -6.6030 3.8812 H 1 noname 0.0272 47 H24 3.8254 5.2685 -0.5284 H 1 noname 0.0264 48 H25 4.5896 3.8708 0.2659 H 1 noname 0.0264 49 H26 1.3092 -9.2319 2.3638 H 1 noname 0.0372 50 H27 2.8217 -8.3089 2.5325 H 1 noname 0.0372 51 H28 -3.1646 2.8073 1.2623 H 1 noname 0.2104 52 H29 5.7552 5.9779 0.8576 H 1 noname 0.0230 53 H30 4.2319 6.6413 1.4961 H 1 noname 0.0230 54 H31 4.9961 5.2436 2.2904 H 1 noname 0.0230 55 H32 2.6472 -11.0165 5.0419 H 1 noname 0.2213 @BOND 1 1 19 1 2 2 20 1 3 8 3 1 4 3 51 1 5 4 23 1 6 4 55 1 7 5 23 2 8 6 7 1 9 6 8 1 10 6 24 1 11 6 25 1 12 7 9 1 13 7 26 1 14 7 27 1 15 8 13 1 16 8 28 1 17 9 14 1 18 9 29 1 19 9 30 1 20 10 11 1 21 10 12 1 22 10 31 1 23 10 32 1 24 11 15 1 25 11 33 1 26 11 34 1 27 12 16 1 28 12 35 1 29 12 36 1 30 13 19 1 31 13 37 1 32 13 38 1 33 14 18 1 34 14 39 1 35 14 40 1 36 15 17 1 37 15 41 1 38 15 42 1 39 16 20 1 40 16 43 1 41 16 44 1 42 17 21 1 43 17 45 1 44 17 46 1 45 18 22 1 46 18 47 1 47 18 48 1 48 19 20 2 49 21 23 1 50 21 49 1 51 21 50 1 52 22 52 1 53 22 53 1 54 22 54 1 @SUBSTRUCTURE 1 noname 1