@MOLECULE 67336450 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.4428 4.6207 0.0805 Cl 1 noname -0.0845 2 O1 0.3418 -4.0898 -5.3079 O.3 1 noname -0.3696 3 O2 1.1880 -4.1972 -8.8243 O.3 1 noname -0.2114 4 O3 2.3060 -4.5511 -6.9015 O.2 1 noname -0.2463 5 N1 -1.8849 -1.7320 0.0223 N.3 1 noname -0.2897 6 N2 -1.6949 -3.6562 -2.2664 N.3 1 noname -0.2984 7 C1 -1.8829 -1.2171 -1.4198 C.3 1 noname 0.0120 8 C2 -2.2315 -3.1841 0.1812 C.3 1 noname 0.0120 9 C3 -2.1559 -2.2694 -2.5522 C.3 1 noname 0.0112 10 C4 -1.4662 -4.0601 -0.8469 C.3 1 noname 0.0112 11 C5 -0.8121 -1.2340 0.9915 C.3 1 noname 0.0603 12 C6 -0.4970 -3.9435 -3.0538 C.3 1 noname 0.0219 13 C7 -0.4887 0.2367 0.8003 C.2 1 noname -0.0413 14 C8 -1.0083 -1.6163 2.5102 C.2 1 noname -0.0454 15 C9 -0.8216 -3.8107 -4.5431 C.3 1 noname 0.0601 16 C10 0.5495 0.6268 -0.1240 C.2 1 noname -0.0405 17 C11 -1.2491 1.2766 1.4698 C.2 1 noname -0.0405 18 C12 -0.0782 -1.2027 3.4567 C.2 1 noname -0.0510 19 C13 -2.1113 -2.3665 2.9011 C.2 1 noname -0.0510 20 C14 0.8416 2.0073 -0.3697 C.2 1 noname -0.0242 21 C15 -0.9523 2.6537 1.2604 C.2 1 noname -0.0242 22 C16 -0.2510 -1.5394 4.7942 C.2 1 noname -0.0589 23 C17 -2.2841 -2.7032 4.2386 C.2 1 noname -0.0589 24 C18 0.0893 2.9916 0.3393 C.2 1 noname -0.0122 25 C19 -1.3539 -2.2897 5.1851 C.2 1 noname -0.0612 26 C20 0.0405 -3.9665 -6.6900 C.3 1 noname 0.1324 27 C21 1.2367 -4.2534 -7.4764 C.2 1 noname 0.1484 28 H1 -2.5896 -0.3924 -1.5121 H 1 noname 0.0444 29 H2 -0.9004 -0.7676 -1.5639 H 1 noname 0.0444 30 H3 -3.3047 -3.3185 0.0454 H 1 noname 0.0444 31 H4 -1.9819 -3.5209 1.1874 H 1 noname 0.0444 32 H5 -3.2201 -2.2816 -2.7879 H 1 noname 0.0443 33 H6 -1.6606 -1.9120 -3.4549 H 1 noname 0.0443 34 H7 -1.7491 -5.1046 -0.7162 H 1 noname 0.0443 35 H8 -0.3987 -3.9429 -0.6600 H 1 noname 0.0443 36 H9 0.0775 -1.8192 0.7369 H 1 noname 0.0569 37 H10 -0.1595 -4.9586 -2.8446 H 1 noname 0.0454 38 H11 0.2899 -3.2372 -2.7891 H 1 noname 0.0454 39 H12 -1.6085 -4.5170 -4.8078 H 1 noname 0.0580 40 H13 -1.1591 -2.7956 -4.7523 H 1 noname 0.0580 41 H14 1.0840 -0.0930 -0.6105 H 1 noname 0.0626 42 H15 -2.0079 1.0168 2.1000 H 1 noname 0.0626 43 H16 0.7311 -0.6522 3.1698 H 1 noname 0.0626 44 H17 -2.7938 -2.6700 2.2065 H 1 noname 0.0626 45 H18 1.5672 2.2795 -1.0328 H 1 noname 0.0638 46 H19 -1.4693 3.3809 1.7547 H 1 noname 0.0638 47 H20 0.4315 -1.2360 5.4888 H 1 noname 0.0622 48 H21 -3.0934 -3.2537 4.5254 H 1 noname 0.0622 49 H22 -1.4807 -2.5367 6.1666 H 1 noname 0.0622 50 H23 -0.7464 -4.6728 -6.9548 H 1 noname 0.0676 51 H24 -0.2970 -2.9514 -6.8992 H 1 noname 0.0676 52 H25 1.7739 -4.7717 -9.3602 H 1 noname 0.2213 @BOND 1 1 24 1 2 2 15 1 3 2 26 1 4 3 27 1 5 3 52 1 6 4 27 2 7 5 7 1 8 5 8 1 9 11 5 1 10 6 9 1 11 6 10 1 12 6 12 1 13 7 9 1 14 7 28 1 15 7 29 1 16 8 10 1 17 8 30 1 18 8 31 1 19 9 32 1 20 9 33 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 14 1 25 11 36 1 26 12 15 1 27 12 37 1 28 12 38 1 29 13 16 2 30 13 17 1 31 14 18 2 32 14 19 1 33 15 39 1 34 15 40 1 35 16 20 1 36 16 41 1 37 17 21 2 38 17 42 1 39 18 22 1 40 18 43 1 41 19 23 2 42 19 44 1 43 20 24 2 44 20 45 1 45 21 24 1 46 21 46 1 47 22 25 2 48 22 47 1 49 23 25 1 50 23 48 1 51 25 49 1 52 26 27 1 53 26 50 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1