@MOLECULE DB01521 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.7698 -1.3938 -1.1807 Cl 1 noname -0.0605 2 C1 -0.4755 -1.1354 -0.1789 C.2 1 noname 0.0595 3 C2 -0.2145 -2.0934 0.8824 C.2 1 noname 0.1244 4 C3 0.2923 -0.0437 -0.3830 C.2 1 noname 0.0074 5 O1 -0.2964 -3.3335 0.7480 O.2 1 noname -0.2889 6 C4 0.1807 -1.3775 2.2098 C.3 1 noname 0.0125 7 C5 1.4826 0.2662 0.5129 C.3 1 noname -0.0062 8 C6 -0.1949 0.8316 -1.4399 C.3 1 noname -0.0293 9 C7 1.1461 -0.1646 1.9943 C.3 1 noname -0.0365 10 C8 1.8447 1.8028 0.5035 C.3 1 noname -0.0290 11 C9 2.7198 -0.5542 0.0512 C.3 1 noname -0.0555 12 C10 0.8124 1.9019 -1.9270 C.3 1 noname -0.0460 13 C11 1.6920 2.6116 -0.8546 C.3 1 noname -0.0340 14 C12 3.0514 2.3972 1.3403 C.3 1 noname -0.0487 15 C13 1.2152 4.0395 -0.4222 C.3 1 noname -0.0303 16 C14 2.7696 3.8937 1.6674 C.3 1 noname -0.0448 17 C15 2.2523 4.7723 0.4569 C.3 1 noname -0.0034 18 C16 0.6470 5.1311 -1.3498 C.3 1 noname -0.0471 19 C17 1.3460 5.9294 0.8798 C.3 1 noname 0.0598 20 C18 3.3840 5.2084 -0.4759 C.3 1 noname -0.0569 21 C19 0.4452 6.2714 -0.3347 C.3 1 noname -0.0262 22 O2 2.1422 7.0575 1.2112 O.3 1 noname -0.3924 23 H1 -0.7430 -0.9596 2.6100 H 1 noname 0.0350 24 H2 0.7428 -2.1106 2.7883 H 1 noname 0.0350 25 H3 -0.3742 0.1632 -2.2820 H 1 noname 0.0313 26 H4 -1.0266 1.3682 -0.9833 H 1 noname 0.0313 27 H5 0.6199 0.6875 2.4247 H 1 noname 0.0280 28 H6 2.0965 -0.4889 2.4180 H 1 noname 0.0280 29 H7 0.9788 1.9695 1.1442 H 1 noname 0.0314 30 H8 3.2633 -0.9147 0.9245 H 1 noname 0.0239 31 H9 2.3899 -1.4034 -0.5474 H 1 noname 0.0239 32 H10 3.3737 0.0801 -0.5474 H 1 noname 0.0239 33 H11 1.5161 1.3573 -2.5565 H 1 noname 0.0273 34 H12 0.1955 2.6915 -2.3561 H 1 noname 0.0273 35 H13 2.6261 2.6817 -1.4120 H 1 noname 0.0309 36 H14 3.0694 1.8703 2.2943 H 1 noname 0.0270 37 H15 3.9280 2.3820 0.6927 H 1 noname 0.0270 38 H16 0.3051 3.6581 0.0406 H 1 noname 0.0312 39 H17 1.9552 3.8783 2.3916 H 1 noname 0.0273 40 H18 3.7375 4.3116 1.9444 H 1 noname 0.0273 41 H19 1.4211 5.4264 -2.0581 H 1 noname 0.0270 42 H20 -0.3292 4.8090 -1.7124 H 1 noname 0.0270 43 H21 0.7873 5.7111 1.7899 H 1 noname 0.0605 44 H22 4.2374 5.5372 0.1172 H 1 noname 0.0237 45 H23 3.6804 4.3688 -1.1047 H 1 noname 0.0237 46 H24 3.0404 6.0298 -1.1047 H 1 noname 0.0237 47 H25 0.8346 7.1833 -0.7874 H 1 noname 0.0293 48 H26 -0.5909 6.2291 0.0011 H 1 noname 0.0293 49 H27 2.1998 7.1391 2.1660 H 1 noname 0.2104 @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 6 9 1 9 7 10 1 10 7 11 1 11 7 9 1 12 8 12 1 13 10 13 1 14 10 14 1 15 13 12 1 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 21 1 26 6 23 1 27 6 24 1 28 8 25 1 29 8 26 1 30 9 27 1 31 9 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 @SUBSTRUCTURE 1 noname 1