@MOLECULE 178352 72 77 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4189 2.3600 -7.6972 F 1 noname -0.1580 2 C1 0.7594 1.9642 -7.3132 C.2 1 noname 0.0539 3 C2 1.5908 1.1774 -8.1745 C.2 1 noname 0.0417 4 C3 1.2654 2.3021 -6.0152 C.2 1 noname 0.0296 5 N1 1.1160 1.0242 -9.4374 N.3 1 noname -0.1224 6 C4 2.8202 0.5679 -7.7539 C.2 1 noname -0.0114 7 C5 2.5724 1.8272 -5.6264 C.2 1 noname -0.0140 8 C6 1.9222 1.0852 -10.6055 C.2 1 noname 0.0418 9 C7 3.2705 0.8930 -6.4621 C.2 1 noname -0.0241 10 C8 3.2202 2.2575 -4.4136 C.2 1 noname 0.0740 11 O1 3.0331 1.6555 -10.6636 O.2 1 noname -0.2739 12 N2 1.2901 0.3969 -11.7337 N.3 1 noname -0.0529 13 N3 2.4100 2.3772 -3.3360 N.2 1 noname -0.2347 14 C9 4.6200 2.5240 -4.2236 C.2 1 noname 0.0430 15 C10 2.3101 0.4142 -12.8075 C.3 1 noname 0.0621 16 C11 2.8104 2.7079 -2.0872 C.2 1 noname 0.1041 17 C12 5.5974 2.4526 -5.3455 C.2 1 noname 0.0384 18 C13 5.0813 2.8350 -2.9144 C.2 1 noname 0.1077 19 C14 1.8977 -0.1651 -14.1596 C.3 1 noname 0.0648 20 C15 3.3218 -0.7399 -12.8054 C.3 1 noname 0.0648 21 N4 4.1527 2.9115 -1.9203 N.2 1 noname -0.2059 22 N5 1.8582 2.8343 -1.0854 N.3 1 noname -0.0527 23 O2 5.7648 1.4315 -6.0468 O.2 1 noname -0.2883 24 N6 6.3491 3.7078 -5.5468 N.3 1 noname -0.0608 25 O3 6.4197 2.9764 -2.5657 O.3 1 noname -0.2253 26 O4 2.6756 -1.3490 -13.9262 O.3 1 noname -0.3778 27 C16 0.5593 3.4384 -1.4270 C.3 1 noname 0.0325 28 C17 2.1928 2.4004 0.2783 C.3 1 noname 0.0325 29 C18 7.5779 3.6947 -4.7233 C.3 1 noname 0.0353 30 C19 5.9545 4.7612 -6.3970 C.3 1 noname 0.0034 31 C20 7.2676 3.9541 -3.2285 C.3 1 noname 0.0843 32 C21 -0.2521 3.9123 -0.1654 C.3 1 noname 0.0713 33 C22 1.1929 2.9590 1.3614 C.3 1 noname 0.0713 34 C23 5.0880 5.7504 -5.6149 C.3 1 noname -0.0519 35 C24 8.5786 4.1009 -2.4535 C.3 1 noname -0.0342 36 C25 6.4730 5.2613 -3.2022 C.3 1 noname -0.0342 37 O5 0.6813 4.2319 0.8966 O.3 1 noname -0.3721 38 C26 -1.0684 2.7682 0.4619 C.3 1 noname -0.0229 39 C27 -0.1016 2.1284 1.4812 C.3 1 noname -0.0229 40 H1 0.6670 2.9092 -5.3359 H 1 noname 0.0660 41 H2 0.1225 0.8581 -9.5110 H 1 noname 0.1386 42 H3 3.3877 -0.1128 -8.3885 H 1 noname 0.0640 43 H4 4.1791 0.4110 -6.1011 H 1 noname 0.0630 44 H5 0.3617 0.0003 -11.7641 H 1 noname 0.1328 45 H6 2.5620 1.4617 -12.6423 H 1 noname 0.0518 46 H7 0.8374 -0.4174 -14.1722 H 1 noname 0.0583 47 H8 2.3320 0.4053 -14.9806 H 1 noname 0.0583 48 H9 4.3142 -0.3958 -13.0965 H 1 noname 0.0583 49 H10 3.2001 -1.3703 -11.9246 H 1 noname 0.0583 50 H11 0.8107 4.3295 -2.0023 H 1 noname 0.0462 51 H12 -0.0081 2.6319 -1.8913 H 1 noname 0.0462 52 H13 2.0794 1.3165 0.2597 H 1 noname 0.0462 53 H14 3.1687 2.8429 0.4780 H 1 noname 0.0462 54 H15 7.9676 2.6795 -4.7988 H 1 noname 0.0465 55 H16 8.1744 4.5352 -5.0779 H 1 noname 0.0465 56 H17 6.8783 5.2668 -6.6777 H 1 noname 0.0433 57 H18 5.3331 4.2966 -7.1626 H 1 noname 0.0433 58 H19 -0.8646 4.7687 -0.4474 H 1 noname 0.0616 59 H20 1.7274 3.0362 2.3083 H 1 noname 0.0616 60 H21 5.2283 5.5901 -4.5460 H 1 noname 0.0243 61 H22 5.3786 6.7692 -5.8709 H 1 noname 0.0243 62 H23 4.0397 5.5964 -5.8709 H 1 noname 0.0243 63 H24 8.3726 4.0778 -1.3834 H 1 noname 0.0260 64 H25 9.2476 3.2803 -2.7125 H 1 noname 0.0260 65 H26 9.0495 5.0492 -2.7125 H 1 noname 0.0260 66 H27 6.2934 5.5566 -2.1684 H 1 noname 0.0260 67 H28 7.0402 6.0415 -3.7097 H 1 noname 0.0260 68 H29 5.5192 5.1170 -3.7097 H 1 noname 0.0260 69 H30 -1.8949 3.2126 1.0164 H 1 noname 0.0294 70 H31 -1.2680 2.0336 -0.3182 H 1 noname 0.0294 71 H32 0.1191 1.1164 1.1418 H 1 noname 0.0294 72 H33 -0.5115 2.2918 2.4779 H 1 noname 0.0294 @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 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 26 1 29 22 27 1 30 22 28 1 31 24 29 1 32 24 30 1 33 25 31 1 34 27 32 1 35 28 33 1 36 29 31 1 37 30 34 1 38 31 35 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 33 37 1 44 38 39 1 45 4 40 1 46 5 41 1 47 6 42 1 48 9 43 1 49 12 44 1 50 15 45 1 51 19 46 1 52 19 47 1 53 20 48 1 54 20 49 1 55 27 50 1 56 27 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 32 58 1 64 33 59 1 65 34 60 1 66 34 61 1 67 34 62 1 68 35 63 1 69 35 64 1 70 35 65 1 71 36 66 1 72 36 67 1 73 36 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 39 72 1 @SUBSTRUCTURE 1 noname 1