@MOLECULE DB03605 51 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1016 0.4549 0.9939 Cl 1 noname -0.0707 2 C1 -2.0205 -0.4789 -0.0689 C.2 1 noname 0.0368 3 C2 -1.6094 -1.7655 -0.3971 C.2 1 noname 0.0212 4 C3 -3.1888 0.0382 -0.6163 C.2 1 noname 0.0170 5 C4 -0.3189 -2.3367 0.2076 C.2 1 noname 0.0276 6 C5 -2.3665 -2.5350 -1.2727 C.2 1 noname 0.0008 7 C6 -3.9460 -0.7312 -1.4920 C.2 1 noname 0.0108 8 O1 0.1156 -3.4826 -0.0384 O.2 1 noname -0.2921 9 N1 0.3478 -1.3868 1.1071 N.3 1 noname -0.0540 10 C7 -3.5348 -2.0178 -1.8202 C.2 1 noname -0.0128 11 Cl2 -5.3639 -0.1036 -2.1564 Cl 1 noname -0.0791 12 C8 0.8484 -2.3008 2.1313 C.3 1 noname 0.1074 13 C9 1.5795 -0.7750 0.5539 C.3 1 noname 0.0321 14 C10 0.2750 -1.9040 3.4932 C.2 1 noname 0.1443 15 C11 2.3059 -2.2291 2.1773 C.3 1 noname -0.0021 16 C12 1.4145 0.1514 -0.5687 C.2 1 noname -0.0388 17 O2 -0.9620 -1.8976 3.6727 O.2 1 noname -0.2492 18 O3 1.1051 -1.5609 4.5010 O.3 1 noname -0.2137 19 C13 2.8061 -3.1423 3.2007 C.2 1 noname -0.0540 20 C14 1.2980 1.5647 -0.3285 C.2 1 noname -0.0183 21 C15 1.3386 -0.4161 -1.8854 C.2 1 noname -0.0504 22 C16 4.1730 -3.2481 3.4297 C.2 1 noname -0.0566 23 C17 1.9154 -3.9061 3.9460 C.2 1 noname -0.0566 24 C18 1.0521 2.4136 -1.4511 C.2 1 noname -0.0076 25 C19 1.1065 0.4395 -2.9977 C.2 1 noname -0.0498 26 C20 4.6492 -4.1176 4.4040 C.2 1 noname -0.0604 27 C21 2.3916 -4.7756 4.9203 C.2 1 noname -0.0604 28 C22 0.9662 1.8471 -2.7666 C.2 1 noname -0.0266 29 C23 0.8888 3.8519 -1.2605 C.3 1 noname 0.4161 30 C24 3.7585 -4.8813 5.1493 C.2 1 noname -0.0616 31 F1 -0.1779 4.0848 -0.4313 F 1 noname -0.1661 32 F2 2.0266 4.3704 -0.6982 F 1 noname -0.1661 33 F3 0.6644 4.4510 -2.4731 F 1 noname -0.1661 34 H1 -3.5113 1.0471 -0.3590 H 1 noname 0.0654 35 H2 -2.0441 -3.5439 -1.5301 H 1 noname 0.0631 36 H3 -4.1285 -2.6212 -2.5069 H 1 noname 0.0638 37 H4 0.5669 -3.3155 1.8497 H 1 noname 0.0584 38 H5 1.9886 -0.1674 1.3610 H 1 noname 0.0486 39 H6 2.1586 -1.6053 0.1494 H 1 noname 0.0486 40 H7 2.6696 -2.6004 1.2192 H 1 noname 0.0337 41 H8 2.5612 -1.2208 2.5034 H 1 noname 0.0337 42 H9 1.4482 -2.3549 4.9175 H 1 noname 0.2213 43 H10 1.3932 1.9802 0.6746 H 1 noname 0.0632 44 H11 1.4563 -1.4887 -2.0395 H 1 noname 0.0626 45 H12 4.8715 -2.6492 2.8453 H 1 noname 0.0625 46 H13 0.8435 -3.8231 3.7664 H 1 noname 0.0625 47 H14 1.0378 0.0261 -4.0039 H 1 noname 0.0622 48 H15 5.7211 -4.2006 4.5836 H 1 noname 0.0622 49 H16 1.6931 -5.3745 5.5047 H 1 noname 0.0622 50 H17 0.7890 2.5062 -3.6164 H 1 noname 0.0628 51 H18 4.1319 -5.5632 5.9134 H 1 noname 0.0622 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 12 9 1 13 9 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 19 22 2 23 19 23 1 24 20 24 1 25 21 25 2 26 22 26 1 27 23 27 2 28 24 28 2 29 24 29 1 30 25 28 1 31 26 30 2 32 27 30 1 33 29 31 1 34 29 32 1 35 29 33 1 36 4 34 1 37 6 35 1 38 10 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 15 40 1 43 15 41 1 44 18 42 1 45 20 43 1 46 21 44 1 47 22 45 1 48 23 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 28 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1