@MOLECULE 50306682 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.1122 3.3009 0.6491 Cl 1 noname -0.0595 2 C1 -2.1920 4.3228 -0.3280 C.2 1 noname 0.0585 3 C2 -2.7333 5.5174 -0.7885 C.2 1 noname 0.0567 4 C3 -0.8924 3.9702 -0.6727 C.2 1 noname 0.0363 5 F1 -3.9497 5.8474 -0.4659 F 1 noname -0.1575 6 C4 -1.9751 6.3594 -1.5935 C.2 1 noname 0.0110 7 C5 -0.1341 4.8122 -1.4778 C.2 1 noname 0.0050 8 C6 -0.3237 2.7154 -0.1891 C.3 1 noname 0.0896 9 C7 -0.6755 6.0068 -1.9382 C.2 1 noname -0.0088 10 Cl2 1.4432 4.3843 -1.8961 Cl 1 noname -0.0802 11 O1 0.8306 2.9886 0.5915 O.3 1 noname -0.2591 12 C8 0.0628 1.8377 -1.3812 C.3 1 noname -0.0338 13 C9 1.3563 1.8284 1.0386 C.2 1 noname 0.0219 14 C10 0.9694 1.2447 2.2766 C.2 1 noname 0.0543 15 C11 2.3332 1.1062 0.3070 C.2 1 noname 0.0033 16 N1 1.5317 0.0722 2.7340 N.2 1 noname -0.2557 17 N2 0.0326 1.8510 3.0185 N.3 1 noname -0.1068 18 C12 2.8952 -0.1416 0.7580 C.2 1 noname -0.0310 19 C13 2.4742 -0.6324 2.0363 C.2 1 noname -0.0016 20 C14 3.7214 -0.9599 -0.0801 C.2 1 noname 0.0132 21 C15 4.5511 -2.0272 0.2958 C.2 1 noname 0.0297 22 C16 3.7383 -0.9510 -1.4741 C.2 1 noname -0.0656 23 N3 4.9501 -2.6223 -0.8274 N.2 1 noname -0.2931 24 N4 4.4754 -1.9927 -1.8449 N.3 1 noname -0.0210 25 C17 4.7238 -2.2861 -3.2005 C.3 1 noname -0.0220 26 C18 3.9891 -3.5861 -3.6715 C.3 1 noname -0.0199 27 C19 6.2645 -2.2009 -3.4122 C.3 1 noname -0.0199 28 C20 4.8414 -4.4975 -4.6148 C.3 1 noname -0.0030 29 C21 6.9481 -3.5946 -3.3424 C.3 1 noname -0.0030 30 N5 6.2784 -4.6345 -4.1942 N.3 1 noname -0.3165 31 H1 -2.3996 7.2962 -1.9546 H 1 noname 0.0654 32 H2 -1.0433 2.2342 0.4733 H 1 noname 0.0658 33 H3 -0.0809 6.6671 -2.5695 H 1 noname 0.0639 34 H4 -0.0273 0.7876 -1.1035 H 1 noname 0.0260 35 H5 -0.6011 2.0502 -2.2192 H 1 noname 0.0260 36 H6 1.0921 2.0502 -1.6702 H 1 noname 0.0260 37 H7 2.6659 1.5278 -0.6415 H 1 noname 0.0658 38 H8 0.1548 2.8138 3.2981 H 1 noname 0.1258 39 H9 -0.7957 1.3452 3.2981 H 1 noname 0.1258 40 H10 2.8723 -1.5451 2.4796 H 1 noname 0.0846 41 H11 4.8393 -2.3429 1.2985 H 1 noname 0.0863 42 H12 3.2578 -0.2501 -2.1567 H 1 noname 0.0816 43 H13 4.2452 -1.4954 -3.7782 H 1 noname 0.0527 44 H14 3.8173 -4.1730 -2.7692 H 1 noname 0.0299 45 H15 3.1439 -3.2483 -4.2711 H 1 noname 0.0299 46 H16 6.4123 -1.8420 -4.4307 H 1 noname 0.0299 47 H17 6.6561 -1.6293 -2.5707 H 1 noname 0.0299 48 H18 4.4259 -5.5021 -4.5351 H 1 noname 0.0428 49 H19 4.8759 -3.9972 -5.5826 H 1 noname 0.0428 50 H20 7.9442 -3.4733 -3.7680 H 1 noname 0.0428 51 H21 6.8325 -3.9459 -2.3171 H 1 noname 0.0428 52 H22 6.8058 -5.4433 -4.4906 H 1 noname 0.1222 @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 8 4 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 1 12 8 12 1 13 11 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 16 19 2 20 18 20 1 21 18 19 1 22 20 21 1 23 20 22 2 24 21 23 2 25 22 24 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 30 1 34 6 31 1 35 8 32 1 36 9 33 1 37 12 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 17 38 1 42 17 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1