@MOLECULE 50376119 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4170 -5.1659 1.2795 Cl 1 noname -0.0798 2 C1 0.3850 -3.8715 0.9421 C.2 1 noname 0.0083 3 C2 -0.9786 -3.9480 1.3337 C.2 1 noname 0.0023 4 C3 0.9176 -2.7155 0.3288 C.2 1 noname -0.0109 5 C4 -1.8351 -2.7995 1.1374 C.2 1 noname 0.0147 6 C5 0.0913 -1.6102 0.0677 C.2 1 noname -0.0015 7 C6 -3.1590 -2.6942 1.6714 C.2 1 noname 0.0058 8 C7 -1.2876 -1.6687 0.4549 C.2 1 noname 0.0070 9 C8 -3.9169 -1.4720 1.5109 C.2 1 noname 0.0176 10 C9 -3.6650 -3.8317 2.3749 C.2 1 noname -0.0385 11 C10 -2.1367 -0.5681 0.1678 C.2 1 noname 0.0446 12 N1 -3.4254 -0.4872 0.6633 N.3 1 noname 0.0444 13 C11 -5.1094 -1.2305 2.2929 C.2 1 noname 0.1126 14 C12 -4.4268 -4.8257 1.6589 C.2 1 noname -0.0420 15 C13 -3.2578 -4.0739 3.7464 C.2 1 noname -0.0420 16 O1 -1.6713 0.3345 -0.5737 O.2 1 noname -0.2896 17 C14 -4.2112 0.7077 0.3384 C.3 1 noname 0.0551 18 O2 -5.1915 -0.1239 2.8918 O.2 1 noname -0.2902 19 C15 -6.2776 -2.1508 2.3107 C.3 1 noname 0.0090 20 C16 -4.7840 -6.0543 2.2885 C.2 1 noname -0.0560 21 C17 -3.5977 -5.3147 4.3725 C.2 1 noname -0.0560 22 C18 -4.9406 0.7531 -0.9499 C.2 1 noname 0.0363 23 C19 -7.1391 -2.1850 3.5834 C.3 1 noname -0.0580 24 C20 -4.3601 -6.2792 3.6313 C.2 1 noname -0.0555 25 N2 -6.1923 0.3052 -1.0967 N.2 1 noname -0.2249 26 C21 -4.5518 1.3334 -2.1605 C.2 1 noname 0.0022 27 C22 -6.5867 0.6043 -2.3425 C.2 1 noname 0.0384 28 N3 -5.5809 1.2116 -3.0350 N.3 1 noname -0.1694 29 C23 -7.9538 0.2631 -2.7692 C.3 1 noname 0.0574 30 C24 -5.5368 1.6146 -4.3701 C.2 1 noname 0.0395 31 O3 -4.5115 2.1481 -4.8769 O.2 1 noname -0.2674 32 N4 -6.6176 1.3826 -5.1689 N.3 1 noname -0.0537 33 C25 -6.8221 1.6068 -6.5576 C.3 1 noname -0.0073 34 H1 -1.3598 -4.8686 1.7755 H 1 noname 0.0644 35 H2 1.9720 -2.6761 0.0555 H 1 noname 0.0638 36 H3 0.5089 -0.7307 -0.4224 H 1 noname 0.0631 37 H4 -4.7364 -4.6461 0.6293 H 1 noname 0.0629 38 H5 -2.6975 -3.3247 4.3057 H 1 noname 0.0629 39 H6 -4.9876 0.7407 1.1027 H 1 noname 0.0507 40 H7 -3.4756 1.5095 0.2737 H 1 noname 0.0507 41 H8 -6.9299 -1.7733 1.5232 H 1 noname 0.0347 42 H9 -5.8387 -3.1449 2.2250 H 1 noname 0.0347 43 H10 -5.3680 -6.8046 1.7555 H 1 noname 0.0622 44 H11 -3.2816 -5.5214 5.3950 H 1 noname 0.0622 45 H12 -7.3299 -3.2205 3.8652 H 1 noname 0.0235 46 H13 -6.6121 -1.6794 4.3925 H 1 noname 0.0235 47 H14 -8.0861 -1.6794 3.3947 H 1 noname 0.0235 48 H15 -4.6284 -7.2220 4.1080 H 1 noname 0.0622 49 H16 -3.5962 1.8065 -2.3870 H 1 noname 0.0817 50 H17 -8.5802 0.1067 -1.8910 H 1 noname 0.0309 51 H18 -8.3622 1.0784 -3.3663 H 1 noname 0.0309 52 H19 -7.9311 -0.6486 -3.3663 H 1 noname 0.0309 53 H20 -7.3869 0.9823 -4.6511 H 1 noname 0.1323 54 H21 -6.8980 0.6492 -7.0729 H 1 noname 0.0397 55 H22 -7.7431 2.1715 -6.7028 H 1 noname 0.0397 56 H23 -5.9821 2.1715 -6.9620 H 1 noname 0.0397 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 22 26 2 29 25 27 2 30 26 28 1 31 27 29 1 32 27 28 1 33 28 30 1 34 30 31 2 35 30 32 1 36 32 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 14 37 1 41 15 38 1 42 17 39 1 43 17 40 1 44 19 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 26 49 1 53 29 50 1 54 29 51 1 55 29 52 1 56 32 53 1 57 33 54 1 58 33 55 1 59 33 56 1 @SUBSTRUCTURE 1 noname 1