@MOLECULE 71748840 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 -7.6454 -2.6369 -1.2079 Cl 1 noname -0.1234 2 O1 -4.4860 2.5688 4.2137 O.3 1 noname -0.2702 3 O2 -10.7200 3.5091 2.8744 O.2 1 noname -0.2520 4 O3 -7.6822 -2.3694 1.8201 O.3 1 noname -0.3870 5 N1 -9.6750 5.6747 4.8077 N.3 1 noname 0.0091 6 N2 -7.0220 3.4959 4.4385 N.3 1 noname 0.0816 7 N3 -8.7970 6.3175 5.5251 N.2 1 noname -0.2894 8 N4 -8.6703 2.6023 2.9940 N.2 1 noname -0.1555 9 C1 -7.8271 4.5514 4.7045 C.2 1 noname 0.0595 10 C2 -7.6232 5.6668 5.5004 C.2 1 noname 0.0449 11 C3 -9.1301 4.5892 4.2184 C.2 1 noname -0.0286 12 C4 -6.3603 6.0555 6.1487 C.3 1 noname 0.0521 13 C5 -7.3989 2.5499 3.5321 C.2 1 noname 0.0261 14 C6 -6.4899 1.5192 3.1633 C.2 1 noname 0.0016 15 C7 -6.4662 6.0266 7.6818 C.3 1 noname -0.0505 16 C8 -9.5544 3.5825 3.3275 C.2 1 noname 0.1189 17 C9 -6.0961 -0.6161 1.9570 C.2 1 noname -0.0461 18 C10 -6.9439 0.4424 2.3591 C.2 1 noname -0.0158 19 C11 -5.1001 1.5520 3.5072 C.2 1 noname 0.0228 20 C12 -6.6179 -1.7283 1.1172 C.3 1 noname 0.0926 21 C13 -11.0333 6.0668 4.7231 C.3 1 noname -0.0274 22 C14 -4.7508 -0.6178 2.3923 C.2 1 noname -0.0333 23 C15 -4.2630 0.4586 3.1641 C.2 1 noname -0.0199 24 C16 -5.1258 6.4390 8.2935 C.3 1 noname -0.0650 25 C17 -7.0964 -1.2536 -0.2740 C.3 1 noname 0.0526 26 C18 -4.1835 3.7310 3.3958 C.3 1 noname 0.0506 27 C19 -3.5086 4.7997 4.2580 C.3 1 noname -0.0410 28 H1 -6.0777 7.0565 5.8229 H 1 noname 0.0332 29 H2 -5.5714 5.3485 5.8920 H 1 noname 0.0332 30 H3 -6.1548 3.4607 4.8813 H 1 noname 0.0653 31 H4 -7.2421 6.7204 8.0055 H 1 noname 0.0267 32 H5 -6.7204 5.0186 8.0095 H 1 noname 0.0267 33 H6 -7.9189 0.4293 2.0311 H 1 noname 0.0634 34 H7 -5.8095 -2.4409 0.9536 H 1 noname 0.0664 35 H8 -11.4806 6.0443 5.7168 H 1 noname 0.0453 36 H9 -11.5695 5.3804 4.0677 H 1 noname 0.0453 37 H10 -11.0953 7.0775 4.3196 H 1 noname 0.0453 38 H11 -4.1086 -1.3880 2.1367 H 1 noname 0.0627 39 H12 -3.2837 0.4368 3.4736 H 1 noname 0.0650 40 H13 -5.2009 6.4185 9.3807 H 1 noname 0.0230 41 H14 -4.8716 7.4470 7.9658 H 1 noname 0.0230 42 H15 -4.3499 5.7452 7.9697 H 1 noname 0.0230 43 H16 -7.9177 -0.5471 -0.1542 H 1 noname 0.0465 44 H17 -6.2720 -0.7673 -0.7954 H 1 noname 0.0465 45 H18 -5.1070 4.1314 2.9777 H 1 noname 0.0568 46 H19 -3.5137 3.4411 2.5862 H 1 noname 0.0568 47 H20 -7.3462 -2.7227 2.6702 H 1 noname 0.2109 48 H21 -3.2817 5.6716 3.6445 H 1 noname 0.0254 49 H22 -4.1784 5.0896 5.0677 H 1 noname 0.0254 50 H23 -2.5851 4.3993 4.6762 H 1 noname 0.0254 @BOND 1 1 25 1 2 2 19 1 3 2 26 1 4 3 16 2 5 4 20 1 6 4 47 1 7 5 7 1 8 5 11 1 9 5 21 1 10 6 9 1 11 6 13 1 12 6 30 1 13 7 10 2 14 8 13 2 15 8 16 1 16 9 10 1 17 9 11 2 18 10 12 1 19 11 16 1 20 12 15 1 21 12 28 1 22 12 29 1 23 13 14 1 24 14 18 1 25 14 19 2 26 15 24 1 27 15 31 1 28 15 32 1 29 17 18 2 30 17 20 1 31 17 22 1 32 18 33 1 33 19 23 1 34 20 25 1 35 20 34 1 36 21 35 1 37 21 36 1 38 21 37 1 39 22 23 2 40 22 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 26 27 1 48 26 45 1 49 26 46 1 50 27 48 1 51 27 49 1 52 27 50 1 @SUBSTRUCTURE 1 noname 1