@MOLECULE DB01624 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3197 -0.0557 1.3399 Cl 1 noname -0.0835 2 C1 1.6905 0.3083 1.0968 C.2 1 noname -0.0054 3 C2 1.1824 0.4160 -0.2362 C.2 1 noname -0.0071 4 C3 0.8429 0.5035 2.2156 C.2 1 noname -0.0200 5 C4 -0.2106 0.7155 -0.4337 C.2 1 noname -0.0051 6 C5 -0.5297 0.8513 2.0608 C.2 1 noname -0.0216 7 C6 -1.0212 0.9855 0.7191 C.2 1 noname -0.0096 8 C7 -0.7815 0.7332 -1.7484 C.2 1 noname -0.0240 9 S1 -2.6722 1.5458 0.5215 S.3 1 noname -0.0955 10 C8 -1.7170 1.7348 -2.0984 C.2 1 noname -0.0154 11 C9 -0.6092 -0.2344 -2.6813 C.2 1 noname -0.0512 12 C10 -2.6533 2.2056 -1.1134 C.2 1 noname -0.0129 13 C11 -1.7686 2.2789 -3.4289 C.2 1 noname -0.0408 14 C12 0.0557 -1.4774 -2.4804 C.3 1 noname -0.0212 15 C13 -3.5976 3.2435 -1.4032 C.2 1 noname -0.0319 16 C14 -2.7139 3.2992 -3.7263 C.2 1 noname -0.0542 17 C15 0.5658 -2.2583 -3.6924 C.3 1 noname 0.0018 18 C16 -3.5974 3.7762 -2.7181 C.2 1 noname -0.0538 19 N1 1.6178 -3.1680 -3.1937 N.3 1 noname -0.3004 20 C17 1.6811 -4.3129 -4.1431 C.3 1 noname 0.0111 21 C18 2.8941 -2.4605 -2.8039 C.3 1 noname 0.0111 22 C19 3.1191 -4.8356 -4.4657 C.3 1 noname 0.0112 23 C20 3.9502 -2.4318 -3.9403 C.3 1 noname 0.0112 24 N2 4.1879 -3.7827 -4.5345 N.3 1 noname -0.2984 25 C21 4.6376 -3.6344 -5.9177 C.3 1 noname 0.0216 26 C22 5.2013 -4.9666 -6.4163 C.3 1 noname 0.0559 27 O1 5.6381 -4.8225 -7.7597 O.3 1 noname -0.3949 28 H1 1.8467 0.2720 -1.0883 H 1 noname 0.0645 29 H2 1.2559 0.3835 3.2172 H 1 noname 0.0638 30 H3 -1.1728 1.0072 2.9269 H 1 noname 0.0635 31 H4 -1.0331 0.0026 -3.6571 H 1 noname 0.0583 32 H5 -1.0952 1.9201 -4.2073 H 1 noname 0.0629 33 H6 0.9391 -1.1943 -1.9081 H 1 noname 0.0323 34 H7 -0.7148 -2.0974 -2.0222 H 1 noname 0.0323 35 H8 -4.2921 3.6149 -0.6496 H 1 noname 0.0634 36 H9 -2.7616 3.7176 -4.7317 H 1 noname 0.0622 37 H10 -0.2486 -2.8857 -4.0548 H 1 noname 0.0433 38 H11 1.0517 -1.5529 -4.3664 H 1 noname 0.0433 39 H12 -4.2969 4.5761 -2.9610 H 1 noname 0.0623 40 H13 1.1657 -5.1238 -3.6284 H 1 noname 0.0443 41 H14 1.2795 -3.9171 -5.0759 H 1 noname 0.0443 42 H15 2.6079 -1.4247 -2.6217 H 1 noname 0.0443 43 H16 3.3227 -3.0573 -1.9987 H 1 noname 0.0443 44 H17 3.4091 -5.4693 -3.6276 H 1 noname 0.0443 45 H18 3.0747 -5.2503 -5.4728 H 1 noname 0.0443 46 H19 3.5299 -1.8302 -4.7463 H 1 noname 0.0443 47 H20 4.8974 -2.1452 -3.4833 H 1 noname 0.0443 48 H21 3.7439 -3.4162 -6.5022 H 1 noname 0.0454 49 H22 5.4596 -2.9190 -5.8910 H 1 noname 0.0454 50 H23 6.0996 -5.1897 -5.8407 H 1 noname 0.0576 51 H24 4.3839 -5.6868 -6.4519 H 1 noname 0.0576 52 H25 5.7649 -5.6905 -8.1498 H 1 noname 0.2100 @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 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 2 12 9 12 1 13 10 13 1 14 10 12 2 15 11 14 1 16 12 15 1 17 13 16 2 18 14 17 1 19 15 18 2 20 16 18 1 21 17 19 1 22 19 20 1 23 19 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 11 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 @SUBSTRUCTURE 1 noname 1