@MOLECULE DB01117 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.7803 -4.5962 -1.5303 Cl 1 noname -0.0862 2 C1 8.4227 -3.6109 -1.3510 C.2 1 noname -0.0200 3 C2 8.1941 -2.5730 -2.2469 C.2 1 noname -0.0279 4 C3 7.5329 -3.8369 -0.3073 C.2 1 noname -0.0279 5 C4 7.0755 -1.7611 -2.0991 C.2 1 noname -0.0525 6 C5 6.4144 -3.0250 -0.1596 C.2 1 noname -0.0525 7 C6 6.1857 -1.9871 -1.0555 C.2 1 noname -0.0515 8 C7 5.0108 -1.1344 -0.9003 C.3 1 noname 0.0131 9 C8 3.7162 -2.0078 -0.9953 C.3 1 noname -0.0458 10 C9 5.2045 -0.2015 0.3367 C.3 1 noname -0.0458 11 C10 2.5056 -1.4572 -0.1730 C.3 1 noname -0.0455 12 C11 4.3251 -0.6144 1.5551 C.3 1 noname -0.0455 13 C12 2.7956 -0.7820 1.2183 C.3 1 noname -0.0095 14 C13 1.9836 0.4122 1.4180 C.2 1 noname 0.0941 15 C14 2.5066 1.6475 1.2292 C.2 1 noname 0.0606 16 C15 0.6095 0.2223 1.8971 C.2 1 noname 0.0938 17 O1 3.7405 1.6819 0.7616 O.3 1 noname -0.2674 18 C16 1.8917 2.9328 1.4723 C.2 1 noname 0.1004 19 O2 0.1049 -0.9056 2.0858 O.2 1 noname -0.2933 20 C17 -0.1270 1.4848 2.1375 C.2 1 noname 0.0250 21 O3 2.4580 4.0330 1.2956 O.2 1 noname -0.2831 22 C18 0.5039 2.7740 1.9579 C.2 1 noname 0.0236 23 C19 -1.4883 1.4017 2.5556 C.2 1 noname -0.0062 24 C20 -0.1914 3.9768 2.2194 C.2 1 noname -0.0037 25 C21 -2.1848 2.6184 2.8034 C.2 1 noname -0.0273 26 C22 -1.5511 3.8811 2.6459 C.2 1 noname -0.0292 27 H1 8.8919 -2.3958 -3.0653 H 1 noname 0.0638 28 H2 7.7122 -4.6507 0.3952 H 1 noname 0.0638 29 H3 6.8962 -0.9473 -2.8017 H 1 noname 0.0626 30 H4 5.7166 -3.2022 0.6588 H 1 noname 0.0626 31 H5 4.9473 -0.4526 -1.7484 H 1 noname 0.0352 32 H6 3.4072 -1.9658 -2.0397 H 1 noname 0.0273 33 H7 3.9713 -2.9649 -0.5404 H 1 noname 0.0273 34 H8 6.2387 -0.3335 0.6548 H 1 noname 0.0273 35 H9 4.8498 0.7826 0.0306 H 1 noname 0.0273 36 H10 2.0893 -0.6619 -0.7913 H 1 noname 0.0273 37 H11 1.9058 -2.3370 0.0601 H 1 noname 0.0273 38 H12 4.6778 -1.6031 1.8487 H 1 noname 0.0273 39 H13 4.3884 0.2174 2.2567 H 1 noname 0.0273 40 H14 2.3996 -1.4179 2.0100 H 1 noname 0.0354 41 H15 4.3602 1.6992 1.4946 H 1 noname 0.2183 42 H16 -1.9813 0.4379 2.6820 H 1 noname 0.0630 43 H17 0.3019 4.9410 2.0968 H 1 noname 0.0630 44 H18 -3.2270 2.5823 3.1208 H 1 noname 0.0622 45 H19 -2.1160 4.7894 2.8554 H 1 noname 0.0622 @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 8 7 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 2 23 18 22 1 24 20 23 1 25 20 22 2 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 3 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 17 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1