@MOLECULE 50396816 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.8900 -7.0304 -3.9959 Cl 1 noname -0.0489 2 C1 1.5855 -5.5121 -3.3265 C.2 1 noname 0.0184 3 N1 2.6457 -4.6875 -3.0012 N.2 1 noname -0.2249 4 C2 0.2436 -5.1019 -3.1064 C.2 1 noname 0.0041 5 C3 2.4998 -3.4327 -2.4543 C.2 1 noname 0.0076 6 C4 0.0879 -3.8060 -2.5409 C.2 1 noname -0.0273 7 C5 1.1756 -2.9518 -2.2096 C.2 1 noname 0.0047 8 N2 1.1153 -1.7084 -1.6833 N.3 1 noname 0.0152 9 C6 0.3312 -0.6926 -1.1976 C.2 1 noname 0.0633 10 N3 1.2779 0.1779 -0.7350 N.2 1 noname -0.2456 11 C7 -1.0836 -0.3935 -1.0190 C.2 1 noname 0.0131 12 C8 1.0001 1.3517 -0.0953 C.2 1 noname 0.0174 13 C9 -2.2916 -1.1224 -1.3140 C.2 1 noname 0.0827 14 C10 -1.3441 0.8530 -0.3919 C.2 1 noname 0.0031 15 C11 -0.3506 1.7190 0.0517 C.2 1 noname -0.0294 16 N4 -3.5537 -0.6094 -1.0478 N.2 1 noname -0.2172 17 N5 -2.2312 -2.3667 -1.8493 N.2 1 noname -0.2386 18 C12 -0.7796 3.0450 0.5156 C.3 1 noname 0.0251 19 C13 -4.6916 -1.2998 -1.3059 C.2 1 noname 0.0964 20 C14 -3.3485 -3.0956 -2.1258 C.2 1 noname 0.0686 21 N6 -0.8365 4.0172 -0.6010 N.3 1 noname -0.2963 22 N7 -4.5630 -2.5466 -1.8490 N.2 1 noname -0.2274 23 N8 -5.8969 -0.7788 -1.0383 N.3 1 noname -0.0771 24 C15 -3.2459 -4.4321 -2.7044 C.3 1 noname 0.0696 25 C16 -1.5501 5.2676 -0.1796 C.3 1 noname 0.0128 26 C17 0.4415 4.1800 -1.3609 C.3 1 noname 0.0128 27 C18 -0.9542 6.6335 -0.7314 C.3 1 noname 0.0290 28 C19 1.3336 5.3594 -0.8446 C.3 1 noname 0.0290 29 N9 0.5437 6.6385 -0.8861 N.3 1 noname 0.0110 30 S1 1.2343 7.7797 0.2186 S 1 noname -0.0613 31 O1 0.9593 7.3058 1.7112 O.2 1 noname -0.1932 32 O2 0.5753 9.2079 -0.0139 O.2 1 noname -0.1932 33 C20 3.0095 7.8855 -0.0599 C.3 1 noname 0.0604 34 H1 -0.6069 -5.7371 -3.3541 H 1 noname 0.0655 35 H2 3.3906 -2.8476 -2.2258 H 1 noname 0.0856 36 H3 -0.9235 -3.4467 -2.3505 H 1 noname 0.0641 37 H4 2.0773 -1.4057 -1.6293 H 1 noname 0.1358 38 H5 1.8180 1.9666 0.2802 H 1 noname 0.0843 39 H6 -2.3770 1.1665 -0.2407 H 1 noname 0.0635 40 H7 -1.8018 2.9255 0.8747 H 1 noname 0.0481 41 H8 -0.0015 3.3965 1.1932 H 1 noname 0.0481 42 H9 -6.0040 0.2204 -0.9374 H 1 noname 0.1273 43 H10 -6.6981 -1.3854 -0.9374 H 1 noname 0.1273 44 H11 -3.1891 -5.1708 -1.9048 H 1 noname 0.0312 45 H12 -4.1233 -4.6299 -3.3201 H 1 noname 0.0312 46 H13 -2.3485 -4.4936 -3.3201 H 1 noname 0.0312 47 H14 -2.5447 5.1661 -0.6140 H 1 noname 0.0444 48 H15 -1.4282 5.2920 0.9032 H 1 noname 0.0444 49 H16 0.9982 3.2612 -1.1766 H 1 noname 0.0444 50 H17 0.1358 4.4380 -2.3748 H 1 noname 0.0444 51 H18 -1.3371 6.7570 -1.7445 H 1 noname 0.0458 52 H19 -1.1566 7.3927 0.0240 H 1 noname 0.0458 53 H20 1.5487 5.1713 0.2073 H 1 noname 0.0458 54 H21 2.1515 5.4864 -1.5539 H 1 noname 0.0458 55 H22 3.5265 7.9164 0.8992 H 1 noname 0.0440 56 H23 3.3414 7.0138 -0.6238 H 1 noname 0.0440 57 H24 3.2355 8.7906 -0.6238 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 2 17 13 17 1 18 14 15 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 29 30 1 34 30 31 2 35 30 32 2 36 30 33 1 37 4 34 1 38 5 35 1 39 6 36 1 40 8 37 1 41 12 38 1 42 14 39 1 43 18 40 1 44 18 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 33 55 1 59 33 56 1 60 33 57 1 @SUBSTRUCTURE 1 noname 1