@MOLECULE 71587637 44 46 1 SMALL USER_CHARGES @ATOM 1 I1 1.0531 -1.9736 6.1894 I 1 noname -0.0532 2 F1 3.6661 6.8282 -1.1982 F 1 noname -0.1655 3 O1 -0.3172 3.3790 1.0307 O.3 1 noname -0.2081 4 O2 -1.3092 3.3329 -1.0823 O.2 1 noname -0.2526 5 N1 0.4517 0.0913 1.3980 N.3 1 noname -0.2928 6 C1 -0.2836 0.2124 0.1284 C.3 1 noname 0.0231 7 C2 1.7468 -0.4616 0.9792 C.3 1 noname 0.0109 8 C3 0.2596 1.4949 -0.6159 C.3 1 noname 0.0675 9 C4 1.8575 1.5461 -0.7103 C.3 1 noname -0.0010 10 C5 2.6176 0.6477 0.3356 C.3 1 noname -0.0297 11 C6 0.0360 -1.1235 -0.5928 C.3 1 noname -0.0352 12 C7 1.3793 -1.5798 -0.0072 C.3 1 noname -0.0360 13 C8 -0.2296 -0.8674 2.2663 C.3 1 noname 0.0177 14 C9 2.4779 2.9195 -0.8261 C.2 1 noname -0.0556 15 C10 -0.5267 2.8069 -0.2617 C.2 1 noname 0.1417 16 C11 0.4847 -0.9851 3.4995 C.2 1 noname -0.0508 17 C12 2.9623 3.3943 -2.1040 C.2 1 noname -0.0396 18 C13 2.5500 3.7554 0.3504 C.2 1 noname -0.0396 19 C14 3.4695 4.7193 -2.2119 C.2 1 noname -0.0070 20 C15 3.0043 5.0945 0.2331 C.2 1 noname -0.0070 21 C16 0.0441 -1.8074 4.4474 C.2 1 noname -0.0396 22 C17 3.4002 5.5571 -1.0552 C.2 1 noname 0.0229 23 C18 -1.3600 4.1069 1.6625 C.3 1 noname 0.0453 24 H1 -1.3635 0.2407 0.3018 H 1 noname 0.0475 25 H2 2.2563 -0.8781 1.8473 H 1 noname 0.0467 26 H3 -0.0735 1.3758 -1.6523 H 1 noname 0.0431 27 H4 2.0754 0.9826 -1.6268 H 1 noname 0.0361 28 H5 3.0390 1.2786 1.1182 H 1 noname 0.0289 29 H6 3.4891 0.1963 -0.1385 H 1 noname 0.0289 30 H7 -0.7328 -1.8583 -0.3540 H 1 noname 0.0283 31 H8 0.0834 -0.9428 -1.6667 H 1 noname 0.0283 32 H9 1.2397 -2.5135 0.5377 H 1 noname 0.0283 33 H10 2.1657 -1.6700 -0.7565 H 1 noname 0.0283 34 H11 -1.2436 -0.5205 2.4654 H 1 noname 0.0475 35 H12 -0.2682 -1.8395 1.7746 H 1 noname 0.0475 36 H13 1.3072 -0.4544 3.6477 H 1 noname 0.0594 37 H14 2.9405 2.7841 -2.9210 H 1 noname 0.0626 38 H15 2.2758 3.3848 1.2603 H 1 noname 0.0626 39 H16 3.8695 5.0604 -3.0859 H 1 noname 0.0653 40 H17 3.0463 5.7079 1.0470 H 1 noname 0.0653 41 H18 -0.7784 -2.3381 4.2992 H 1 noname 0.0689 42 H19 -1.0171 4.4642 2.6335 H 1 noname 0.0536 43 H20 -2.2251 3.4580 1.7988 H 1 noname 0.0536 44 H21 -1.6382 4.9573 1.0400 H 1 noname 0.0536 @BOND 1 1 21 1 2 2 22 1 3 3 15 1 4 3 23 1 5 4 15 2 6 5 6 1 7 5 7 1 8 5 13 1 9 6 8 1 10 6 11 1 11 6 24 1 12 7 10 1 13 7 12 1 14 7 25 1 15 8 9 1 16 8 15 1 17 8 26 1 18 9 10 1 19 9 14 1 20 9 27 1 21 10 28 1 22 10 29 1 23 11 12 1 24 11 30 1 25 11 31 1 26 12 32 1 27 12 33 1 28 13 16 1 29 13 34 1 30 13 35 1 31 14 17 2 32 14 18 1 33 16 21 2 34 16 36 1 35 17 19 1 36 17 37 1 37 18 20 2 38 18 38 1 39 19 22 2 40 19 39 1 41 20 22 1 42 20 40 1 43 21 41 1 44 23 42 1 45 23 43 1 46 23 44 1 @SUBSTRUCTURE 1 noname 1