@MOLECULE 118796529 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 -8.3773 8.8964 2.1877 Cl 1 noname -0.0642 2 F1 -8.8640 11.1800 3.9656 F 1 noname -0.1617 3 O1 -1.8903 2.3546 12.5939 O.2 1 noname -0.2951 4 O2 -4.3759 6.8076 11.4625 O.3 1 noname -0.2671 5 O3 -3.9697 4.1039 10.8951 O.2 1 noname -0.2805 6 N1 -0.4852 1.3276 10.8836 N.3 1 noname -0.0675 7 N2 -4.1358 5.4140 8.9380 N.3 1 noname -0.1311 8 N3 -8.6166 6.3542 6.6055 N.3 1 noname 0.0048 9 N4 -9.0524 6.8046 10.6047 N.2 1 noname -0.2506 10 N5 -9.9307 6.2447 8.5238 N.2 1 noname -0.2410 11 C1 1.8389 0.7323 11.9702 C.3 1 noname -0.0394 12 C2 0.9713 0.9878 10.6996 C.3 1 noname 0.0061 13 C3 1.0375 0.3161 13.2519 C.3 1 noname -0.0438 14 C4 -0.5136 0.4254 13.2681 C.3 1 noname 0.0215 15 C5 -1.0601 1.4748 12.2786 C.2 1 noname 0.0430 16 C6 -0.7220 2.3444 9.8135 C.3 1 noname 0.0243 17 C7 -1.9145 3.0824 9.9803 C.2 1 noname -0.0288 18 C8 -2.4610 3.8892 9.0978 C.2 1 noname 0.0370 19 C9 -5.2307 6.1009 9.3179 C.2 1 noname 0.0234 20 C10 -7.5403 6.3280 8.7744 C.2 1 noname -0.0132 21 C11 -3.5629 4.4342 9.7603 C.2 1 noname 0.0891 22 C12 -6.2264 6.0583 8.3238 C.2 1 noname 0.0165 23 C13 -7.7803 6.7013 10.1418 C.2 1 noname 0.0536 24 C14 -5.4290 6.6152 10.6400 C.2 1 noname 0.0507 25 C15 -8.6866 6.2135 7.9549 C.2 1 noname 0.0435 26 C16 -6.7397 6.9192 11.0744 C.2 1 noname 0.0341 27 C17 -8.6501 7.5876 5.9967 C.2 1 noname -0.0240 28 C18 -10.1405 6.5382 9.8307 C.2 1 noname 0.0474 29 C19 -8.4882 7.6120 4.5621 C.2 1 noname -0.0097 30 C20 -8.8569 8.8257 6.7168 C.2 1 noname -0.0392 31 C21 -3.8714 8.1231 11.2856 C.3 1 noname 0.0424 32 C22 -8.5585 8.8466 3.8642 C.2 1 noname 0.0349 33 C23 -8.9316 10.0671 6.0305 C.2 1 noname -0.0008 34 C24 -8.7865 10.0530 4.6110 C.2 1 noname 0.0270 35 H1 2.4358 1.6183 12.1867 H 1 noname 0.0280 36 H2 2.5820 -0.0335 11.7482 H 1 noname 0.0280 37 H3 1.0637 0.1405 10.0202 H 1 noname 0.0435 38 H4 1.4289 1.7756 10.1012 H 1 noname 0.0435 39 H5 1.3342 -0.6878 13.5558 H 1 noname 0.0272 40 H6 1.4105 0.9865 14.0261 H 1 noname 0.0272 41 H7 -0.9488 -0.5481 13.0424 H 1 noname 0.0361 42 H8 -0.8904 0.6253 14.2712 H 1 noname 0.0361 43 H9 -0.7321 1.8526 8.8408 H 1 noname 0.0480 44 H10 0.1395 3.0004 9.6881 H 1 noname 0.0480 45 H11 -2.3846 2.9824 10.8459 H 1 noname 0.0591 46 H12 -2.1593 4.0696 8.1724 H 1 noname 0.0671 47 H13 -6.0157 5.8481 7.3482 H 1 noname 0.0648 48 H14 -3.7346 5.6019 8.0750 H 1 noname 0.1375 49 H15 -6.9251 7.2769 12.0114 H 1 noname 0.0673 50 H16 -7.8630 5.8465 6.2661 H 1 noname 0.1357 51 H17 -11.0825 6.5588 10.2213 H 1 noname 0.1062 52 H18 -8.3238 6.7445 4.0513 H 1 noname 0.0656 53 H19 -8.9503 8.8067 7.7323 H 1 noname 0.0640 54 H20 -3.0210 8.2785 11.9496 H 1 noname 0.0535 55 H21 -4.6524 8.8464 11.5201 H 1 noname 0.0535 56 H22 -3.5534 8.2543 10.2513 H 1 noname 0.0535 57 H23 -9.0840 10.9399 6.5358 H 1 noname 0.0654 @BOND 1 1 32 1 2 2 34 1 3 3 15 2 4 4 24 1 5 4 31 1 6 5 21 2 7 6 12 1 8 6 15 1 9 6 16 1 10 7 19 1 11 7 21 1 12 7 48 1 13 8 25 1 14 8 27 1 15 8 50 1 16 9 23 1 17 9 28 2 18 10 25 2 19 10 28 1 20 11 12 1 21 11 13 1 22 11 35 1 23 11 36 1 24 12 37 1 25 12 38 1 26 13 14 1 27 13 39 1 28 13 40 1 29 14 15 1 30 14 41 1 31 14 42 1 32 16 17 1 33 16 43 1 34 16 44 1 35 17 18 2 36 17 45 1 37 18 21 1 38 18 46 1 39 19 22 1 40 19 24 2 41 20 22 2 42 20 23 1 43 20 25 1 44 22 47 1 45 23 26 2 46 24 26 1 47 26 49 1 48 27 29 2 49 27 30 1 50 28 51 1 51 29 32 1 52 29 52 1 53 30 33 2 54 30 53 1 55 31 54 1 56 31 55 1 57 31 56 1 58 32 34 2 59 33 34 1 60 33 57 1 @SUBSTRUCTURE 1 noname 1