@MOLECULE 71491931 51 54 1 SMALL USER_CHARGES @ATOM 1 I1 4.9632 -2.2418 -8.8327 I 1 noname -0.0442 2 F1 3.2175 2.1561 -3.5354 F 1 noname -0.1476 3 F2 1.3382 4.0871 -3.9450 F 1 noname -0.1489 4 F3 4.5360 -2.2457 -3.5270 F 1 noname -0.1616 5 O1 -2.1501 -3.3960 -7.2346 O.3 1 noname -0.3854 6 O2 -0.5544 -1.8869 -2.8056 O.2 1 noname -0.2932 7 N1 -0.6246 -1.8793 -5.2030 N.3 1 noname -0.0626 8 N2 -4.6613 -2.2850 -6.8210 N.3 1 noname -0.3110 9 N3 2.5232 -0.4312 -3.4627 N.3 1 noname 0.0119 10 C1 -2.4161 -2.7262 -6.0111 C.3 1 noname 0.1063 11 C2 -3.9188 -2.7525 -5.6112 C.3 1 noname 0.0383 12 C3 -1.3327 -3.1565 -5.0208 C.3 1 noname 0.0380 13 C4 -1.7640 -1.3462 -5.9845 C.3 1 noname 0.0380 14 C5 -4.3665 -4.1205 -5.0018 C.3 1 noname -0.0348 15 C6 -5.8538 -4.3944 -5.3564 C.3 1 noname -0.0505 16 C7 -5.3076 -3.3286 -7.6930 C.3 1 noname -0.0044 17 C8 -6.1450 -4.3514 -6.8808 C.3 1 noname -0.0406 18 C9 -0.3536 -1.2691 -3.8736 C.2 1 noname 0.0196 19 C10 0.1698 0.1178 -3.8953 C.2 1 noname -0.0039 20 C11 1.5455 0.4694 -3.6938 C.2 1 noname 0.0718 21 C12 -0.8133 1.1441 -4.0927 C.2 1 noname -0.0071 22 C13 1.9680 1.8382 -3.7098 C.2 1 noname 0.0740 23 C14 -0.3922 2.4945 -4.1100 C.2 1 noname -0.0055 24 C15 0.9831 2.8357 -3.9216 C.2 1 noname 0.0795 25 C16 3.0531 -0.8244 -4.6289 C.2 1 noname 0.0205 26 C17 4.0848 -1.7557 -4.6446 C.2 1 noname 0.0251 27 C18 2.5711 -0.3010 -5.8230 C.2 1 noname -0.0360 28 C19 4.6345 -2.1636 -5.8544 C.2 1 noname 0.0122 29 C20 3.1208 -0.7089 -7.0328 C.2 1 noname -0.0413 30 C21 4.1525 -1.6402 -7.0485 C.2 1 noname -0.0344 31 H1 -4.1018 -2.0300 -4.8048 H 1 noname 0.0495 32 H2 -1.7543 -3.1981 -4.0165 H 1 noname 0.0466 33 H3 -0.6595 -3.9456 -5.3557 H 1 noname 0.0466 34 H4 -2.3537 -0.6777 -5.3573 H 1 noname 0.0466 35 H5 -1.5335 -0.9455 -6.9716 H 1 noname 0.0466 36 H6 -4.2508 -4.0908 -3.9183 H 1 noname 0.0283 37 H7 -3.7666 -4.9018 -5.4683 H 1 noname 0.0283 38 H8 -4.0492 -1.6969 -7.3902 H 1 noname 0.1226 39 H9 -6.4885 -3.6710 -4.8447 H 1 noname 0.0267 40 H10 -6.1548 -5.3641 -4.9599 H 1 noname 0.0267 41 H11 -5.9450 -2.8414 -8.4309 H 1 noname 0.0428 42 H12 -4.4990 -3.8647 -8.1900 H 1 noname 0.0428 43 H13 -7.2062 -4.1623 -7.0428 H 1 noname 0.0279 44 H14 -5.9176 -5.3270 -7.3104 H 1 noname 0.0279 45 H15 -2.4192 -4.3352 -7.1581 H 1 noname 0.2110 46 H16 -1.7968 0.9046 -4.2180 H 1 noname 0.0632 47 H17 -1.0787 3.2341 -4.2589 H 1 noname 0.0654 48 H18 2.1526 -1.1993 -3.0006 H 1 noname 0.1344 49 H19 1.8140 0.3825 -5.8114 H 1 noname 0.0640 50 H20 5.3916 -2.8471 -5.8659 H 1 noname 0.0665 51 H21 2.7671 -0.3248 -7.9090 H 1 noname 0.0634 @BOND 1 1 30 1 2 2 22 1 3 3 24 1 4 4 26 1 5 5 10 1 6 5 45 1 7 6 18 2 8 7 12 1 9 7 13 1 10 7 18 1 11 8 11 1 12 8 16 1 13 8 38 1 14 9 20 1 15 9 25 1 16 9 48 1 17 10 11 1 18 10 12 1 19 10 13 1 20 11 14 1 21 11 31 1 22 12 32 1 23 12 33 1 24 13 34 1 25 13 35 1 26 14 15 1 27 14 36 1 28 14 37 1 29 15 17 1 30 15 39 1 31 15 40 1 32 16 17 1 33 16 41 1 34 16 42 1 35 17 43 1 36 17 44 1 37 18 19 1 38 19 20 2 39 19 21 1 40 20 22 1 41 21 23 2 42 21 46 1 43 22 24 2 44 23 24 1 45 23 47 1 46 25 26 2 47 25 27 1 48 26 28 1 49 27 29 2 50 27 49 1 51 28 30 2 52 28 50 1 53 29 30 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1