@MOLECULE 76972759 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.0563 -6.8397 2.5374 Cl 1 noname -0.0835 2 S1 2.0916 -2.4310 -1.3377 S.3 1 noname -0.0955 3 O1 10.1308 4.7495 3.9171 O.2 1 noname -0.2968 4 N1 6.6838 -1.7461 4.3627 N.3 1 noname -0.3004 5 N2 8.8714 0.1417 3.7874 N.3 1 noname -0.3002 6 N3 9.1004 3.8923 2.1180 N.3 1 noname -0.0823 7 C1 6.6946 -0.4329 5.0775 C.3 1 noname 0.0111 8 C2 7.8329 -2.1345 3.4738 C.3 1 noname 0.0111 9 C3 8.0985 0.2643 5.0644 C.3 1 noname 0.0111 10 C4 8.5167 -0.9232 2.8015 C.3 1 noname 0.0111 11 C5 5.3615 -1.9414 3.7225 C.3 1 noname 0.0018 12 C6 8.9068 1.4382 3.1127 C.3 1 noname 0.0066 13 C7 5.1644 -3.4154 3.3267 C.3 1 noname -0.0212 14 C8 9.5825 2.4675 4.0210 C.3 1 noname 0.0339 15 C9 4.0934 -3.6660 2.4430 C.2 1 noname -0.0512 16 C10 3.6871 -3.4486 1.1740 C.2 1 noname -0.0240 17 C11 9.6178 3.7623 3.3472 C.2 1 noname 0.0369 18 C12 2.4069 -4.0588 0.9129 C.2 1 noname -0.0051 19 C13 4.4262 -2.6994 0.1861 C.2 1 noname -0.0154 20 C14 1.6364 -3.7142 -0.2456 C.2 1 noname -0.0096 21 C15 3.7703 -2.1251 -0.9675 C.2 1 noname -0.0129 22 C16 1.8270 -5.0618 1.7932 C.2 1 noname -0.0071 23 C17 5.8471 -2.4885 0.2778 C.2 1 noname -0.0408 24 C18 0.4077 -4.3531 -0.5934 C.2 1 noname -0.0216 25 C19 4.4225 -1.3185 -1.9329 C.2 1 noname -0.0319 26 C20 8.5515 5.1256 1.7110 C.3 1 noname -0.0089 27 C21 0.5952 -5.6892 1.4896 C.2 1 noname -0.0054 28 C22 6.5311 -1.7028 -0.6925 C.2 1 noname -0.0542 29 C23 -0.0859 -5.3403 0.2949 C.2 1 noname -0.0200 30 C24 5.8183 -1.1130 -1.7757 C.2 1 noname -0.0538 31 H1 7.4818 -2.8253 2.7072 H 1 noname 0.0443 32 H2 8.5977 -2.5603 4.1232 H 1 noname 0.0443 33 H3 5.9551 0.2308 4.6293 H 1 noname 0.0443 34 H4 6.3172 -0.5557 6.0927 H 1 noname 0.0443 35 H5 7.8551 -0.5084 2.0410 H 1 noname 0.0443 36 H6 9.3944 -1.2177 2.2262 H 1 noname 0.0443 37 H7 7.9834 1.3177 5.3197 H 1 noname 0.0443 38 H8 8.6723 -0.2881 5.8085 H 1 noname 0.0443 39 H9 4.5748 -1.6429 4.4153 H 1 noname 0.0433 40 H10 5.2654 -1.3170 2.8343 H 1 noname 0.0433 41 H11 7.8893 1.7609 2.8920 H 1 noname 0.0435 42 H12 9.4693 1.3490 2.1834 H 1 noname 0.0435 43 H13 5.0427 -4.0199 4.2256 H 1 noname 0.0323 44 H14 6.0692 -3.6628 2.7715 H 1 noname 0.0323 45 H15 9.0200 2.5568 4.9504 H 1 noname 0.0374 46 H16 10.6000 2.1449 4.2417 H 1 noname 0.0374 47 H17 3.3959 -4.1813 2.9205 H 1 noname 0.0583 48 H18 9.1034 3.1379 1.5083 H 1 noname 0.1306 49 H19 2.3196 -5.3186 2.6486 H 1 noname 0.0645 50 H20 6.3701 -2.9069 1.0470 H 1 noname 0.0629 51 H21 -0.0945 -4.1085 -1.4469 H 1 noname 0.0635 52 H22 3.9094 -0.9021 -2.7099 H 1 noname 0.0634 53 H23 7.5007 4.9891 1.4558 H 1 noname 0.0396 54 H24 8.6373 5.8473 2.5233 H 1 noname 0.0396 55 H25 9.0923 5.4939 0.8392 H 1 noname 0.0396 56 H26 7.5380 -1.5613 -0.6115 H 1 noname 0.0622 57 H27 -0.9594 -5.8158 0.0681 H 1 noname 0.0638 58 H28 6.3191 -0.5335 -2.4494 H 1 noname 0.0623 @BOND 1 1 27 1 2 2 20 1 3 2 21 1 4 3 17 2 5 4 7 1 6 4 8 1 7 4 11 1 8 5 9 1 9 5 10 1 10 5 12 1 11 6 17 1 12 6 26 1 13 6 48 1 14 7 9 1 15 7 33 1 16 7 34 1 17 8 10 1 18 8 31 1 19 8 32 1 20 9 37 1 21 9 38 1 22 10 35 1 23 10 36 1 24 11 13 1 25 11 39 1 26 11 40 1 27 12 14 1 28 12 41 1 29 12 42 1 30 13 15 1 31 13 43 1 32 13 44 1 33 14 17 1 34 14 45 1 35 14 46 1 36 15 16 2 37 15 47 1 38 16 18 1 39 16 19 1 40 18 20 2 41 18 22 1 42 19 21 1 43 19 23 2 44 20 24 1 45 21 25 2 46 22 27 2 47 22 49 1 48 23 28 1 49 23 50 1 50 24 29 2 51 24 51 1 52 25 30 1 53 25 52 1 54 26 53 1 55 26 54 1 56 26 55 1 57 27 29 1 58 28 30 2 59 28 56 1 60 29 57 1 61 30 58 1 @SUBSTRUCTURE 1 noname 1