@MOLECULE 72941789 58 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.3768 -2.2679 8.9835 Cl 1 noname -0.0280 2 O1 -8.4923 -2.6737 5.3481 O.3 1 noname -0.3446 3 O2 -7.3683 -4.6647 5.5695 O.3 1 noname -0.3446 4 N1 -5.4815 -2.2369 5.1887 N.3 1 noname -0.0266 5 N2 -4.7524 -1.3397 7.0848 N.2 1 noname -0.2095 6 N3 1.1472 -0.5554 1.3207 N.2 1 noname -0.2414 7 N4 -0.3650 0.0228 2.7437 N.2 1 noname -0.1022 8 N5 1.5407 -0.8099 2.5224 N.3 1 noname 0.0472 9 N6 0.6445 -0.4672 3.3846 N.2 1 noname -0.1772 10 C1 -6.2830 -2.6360 6.2102 C.2 1 noname -0.0293 11 C2 -4.5954 -1.3700 5.7505 C.2 1 noname -0.0286 12 C3 -7.5551 -3.3826 6.1547 C.3 1 noname 0.2000 13 C4 -5.6633 -2.7212 3.8364 C.3 1 noname -0.0129 14 C5 -3.6489 -0.3914 5.1707 C.3 1 noname 0.0515 15 C6 -2.2605 -0.9932 4.9447 C.3 1 noname -0.0467 16 C7 -5.7822 -2.1265 7.4059 C.2 1 noname 0.0706 17 C8 -4.9064 -2.1403 2.7192 C.2 1 noname -0.0432 18 C9 -9.4686 -3.6861 5.1865 C.3 1 noname 0.0738 19 C10 -8.6942 -5.0060 5.2009 C.3 1 noname 0.0738 20 C11 -1.6888 -1.4726 6.2805 C.3 1 noname -0.0557 21 C12 -5.4626 -1.1136 1.9307 C.2 1 noname -0.0532 22 C13 -3.5858 -2.5342 2.4412 C.2 1 noname -0.0532 23 C14 -3.2268 -0.5474 0.9917 C.2 1 noname -0.0456 24 C15 -0.3004 -2.0744 6.0545 C.3 1 noname -0.0654 25 C16 -4.6312 -0.3340 1.1134 C.2 1 noname -0.0422 26 C17 -2.7519 -1.7249 1.6459 C.2 1 noname -0.0422 27 C18 -2.3409 0.3508 0.2467 C.2 1 noname 0.0053 28 C19 -0.9042 0.4711 0.3823 C.2 1 noname -0.0056 29 C20 -2.9366 1.1756 -0.7551 C.2 1 noname -0.0362 30 C21 -0.1721 1.2497 -0.5603 C.2 1 noname -0.0101 31 C22 -2.2007 2.0048 -1.6116 C.2 1 noname -0.0332 32 C23 -0.0885 -0.0313 1.4348 C.2 1 noname 0.1360 33 C24 -0.8109 2.0118 -1.5381 C.2 1 noname -0.0489 34 H1 -8.0050 -3.5242 7.1374 H 1 noname 0.0993 35 H2 -6.7256 -2.7260 3.5919 H 1 noname 0.0523 36 H3 -5.3759 -3.7687 3.9261 H 1 noname 0.0523 37 H4 -4.0430 -0.0216 4.2241 H 1 noname 0.0345 38 H5 -3.5017 0.3881 5.9182 H 1 noname 0.0345 39 H6 -2.3374 -1.8368 4.2587 H 1 noname 0.0271 40 H7 -1.6017 -0.2368 4.5181 H 1 noname 0.0271 41 H8 -9.1210 -5.6695 5.9530 H 1 noname 0.0592 42 H9 -8.6733 -5.4899 4.2244 H 1 noname 0.0592 43 H10 -10.1603 -3.6615 6.0286 H 1 noname 0.0592 44 H11 -10.0587 -3.5571 4.2792 H 1 noname 0.0592 45 H12 -2.3476 -2.2289 6.7071 H 1 noname 0.0264 46 H13 -1.6119 -0.6290 6.9665 H 1 noname 0.0264 47 H14 -6.4558 -0.8718 1.9971 H 1 noname 0.0626 48 H15 -3.1973 -3.4029 2.8379 H 1 noname 0.0626 49 H16 0.1068 -2.4159 7.0061 H 1 noname 0.0230 50 H17 -0.3773 -2.9179 5.3685 H 1 noname 0.0230 51 H18 0.3583 -1.3180 5.6279 H 1 noname 0.0230 52 H19 -5.1105 0.4493 0.6615 H 1 noname 0.0629 53 H20 -1.7832 -2.0345 1.5478 H 1 noname 0.0629 54 H21 -3.9370 1.2048 -0.9142 H 1 noname 0.0629 55 H22 0.8506 1.2980 -0.5409 H 1 noname 0.0630 56 H23 -2.6835 2.5815 -2.2992 H 1 noname 0.0622 57 H24 -0.2675 2.5778 -2.1961 H 1 noname 0.0622 58 H25 2.3984 -1.2021 2.7577 H 1 noname 0.2008 @BOND 1 1 16 1 2 2 12 1 3 2 18 1 4 3 12 1 5 3 19 1 6 4 10 1 7 4 11 1 8 4 13 1 9 5 11 2 10 5 16 1 11 6 8 1 12 6 32 2 13 7 9 2 14 7 32 1 15 8 9 1 16 8 58 1 17 10 12 1 18 10 16 2 19 11 14 1 20 12 34 1 21 13 17 1 22 13 35 1 23 13 36 1 24 14 15 1 25 14 37 1 26 14 38 1 27 15 20 1 28 15 39 1 29 15 40 1 30 17 21 2 31 17 22 1 32 18 19 1 33 18 43 1 34 18 44 1 35 19 41 1 36 19 42 1 37 20 24 1 38 20 45 1 39 20 46 1 40 21 25 1 41 21 47 1 42 22 26 2 43 22 48 1 44 23 25 2 45 23 26 1 46 23 27 1 47 24 49 1 48 24 50 1 49 24 51 1 50 25 52 1 51 26 53 1 52 27 28 1 53 27 29 2 54 28 30 2 55 28 32 1 56 29 31 1 57 29 54 1 58 30 33 1 59 30 55 1 60 31 33 2 61 31 56 1 62 33 57 1 @SUBSTRUCTURE 1 noname 1