@MOLECULE DB00882 57 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1633 -2.9898 1.1259 Cl 1 noname -0.0764 2 C1 -1.0645 -1.4160 0.6170 C.2 1 noname 0.0061 3 C2 0.1506 -0.8529 0.3804 C.2 1 noname -0.0333 4 C3 -2.1735 -0.7034 0.4400 C.2 1 noname -0.0107 5 C4 0.2791 0.1456 -0.5781 C.2 1 noname -0.0376 6 C5 1.2641 -1.2757 1.0970 C.2 1 noname -0.0376 7 C6 -2.0924 0.5883 0.0224 C.2 1 noname -0.0499 8 C7 -3.3886 -1.2666 0.6767 C.2 1 noname -0.0389 9 C8 1.5210 0.7212 -0.8200 C.2 1 noname -0.0543 10 C9 2.5060 -0.7002 0.8551 C.2 1 noname -0.0543 11 C10 -3.2514 1.3330 -0.1625 C.2 1 noname -0.0324 12 C11 -0.8505 1.1639 -0.2194 C.2 1 noname -0.0324 13 C12 -3.5700 -2.6320 0.4899 C.2 1 noname -0.0432 14 C13 -4.4490 -0.4768 1.1053 C.2 1 noname -0.0432 15 C14 2.6344 0.2983 -0.1034 C.2 1 noname -0.0536 16 C15 -3.1685 2.6532 -0.5894 C.2 1 noname -0.0248 17 C16 -0.7676 2.4841 -0.6463 C.2 1 noname -0.0248 18 C17 -4.8119 -3.2075 0.7318 C.2 1 noname -0.0563 19 C18 -5.6909 -1.0523 1.3472 C.2 1 noname -0.0563 20 C19 -1.9266 3.2288 -0.8312 C.2 1 noname 0.0056 21 C20 -5.8724 -2.4177 1.1604 C.2 1 noname -0.0566 22 O1 -1.8461 4.5110 -1.2458 O.3 1 noname -0.2737 23 C21 -1.8768 4.5525 -2.6649 C.3 1 noname 0.0661 24 C22 -1.7856 6.0057 -3.1347 C.3 1 noname 0.0223 25 N1 -1.8172 6.0485 -4.5957 N.3 1 noname -0.3015 26 C23 -1.7300 7.4371 -5.0447 C.3 1 noname -0.0046 27 C24 -3.0670 5.4594 -5.0735 C.3 1 noname -0.0046 28 C25 -0.4220 8.0536 -4.5446 C.3 1 noname -0.0524 29 C26 -3.1001 5.5041 -6.6025 C.3 1 noname -0.0524 30 H1 -0.5940 0.4772 -1.1400 H 1 noname 0.0629 31 H2 1.1633 -2.0587 1.8486 H 1 noname 0.0629 32 H3 1.6218 1.5041 -1.5716 H 1 noname 0.0622 33 H4 3.3791 -1.0318 1.4171 H 1 noname 0.0622 34 H5 -4.2253 0.8817 0.0271 H 1 noname 0.0630 35 H6 0.0584 0.5799 -0.0744 H 1 noname 0.0630 36 H7 -2.7385 -3.2513 0.1538 H 1 noname 0.0629 37 H8 -4.3067 0.5939 1.2518 H 1 noname 0.0629 38 H9 3.6083 0.7496 -0.2930 H 1 noname 0.0622 39 H10 -4.0774 3.2372 -0.7344 H 1 noname 0.0650 40 H11 0.2063 2.9354 -0.8359 H 1 noname 0.0650 41 H12 -4.9542 -4.2782 0.5853 H 1 noname 0.0622 42 H13 -6.5225 -0.4329 1.6833 H 1 noname 0.0622 43 H14 -6.8462 -2.8690 1.3501 H 1 noname 0.0622 44 H15 -0.9744 4.0351 -2.9905 H 1 noname 0.0585 45 H16 -2.8571 4.1677 -2.9459 H 1 noname 0.0585 46 H17 -2.6882 6.5168 -2.7998 H 1 noname 0.0454 47 H18 -0.8055 6.3842 -2.8444 H 1 noname 0.0454 48 H19 -1.6803 7.3982 -6.1328 H 1 noname 0.0427 49 H20 -2.5497 7.9629 -4.5550 H 1 noname 0.0427 50 H21 -3.0380 4.4112 -4.7758 H 1 noname 0.0427 51 H22 -3.8634 6.1078 -4.7083 H 1 noname 0.0427 52 H23 -0.4152 8.0568 -3.4546 H 1 noname 0.0243 53 H24 0.4199 7.4666 -4.9115 H 1 noname 0.0243 54 H25 -0.3390 9.0766 -4.9115 H 1 noname 0.0243 55 H26 -3.1086 4.4875 -6.9956 H 1 noname 0.0243 56 H27 -3.9974 6.0283 -6.9314 H 1 noname 0.0243 57 H28 -2.2179 6.0283 -6.9699 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 2 10 7 11 2 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 16 20 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 5 30 1 33 6 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 21 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 57 29 55 1 58 29 56 1 59 29 57 1 @SUBSTRUCTURE 1 noname 1