@MOLECULE DB06878 44 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9912 -0.7907 1.1661 Cl 1 noname -0.0842 2 C1 -0.3840 0.4899 0.2521 C.2 1 noname -0.0104 3 C2 1.0305 0.6067 0.1781 C.2 1 noname -0.0186 4 C3 -1.2410 1.4203 -0.4159 C.2 1 noname -0.0267 5 C4 1.5846 1.6756 -0.5668 C.2 1 noname -0.0381 6 C5 -0.6919 2.4952 -1.1745 C.2 1 noname -0.0489 7 C6 0.7317 2.6015 -1.2351 C.2 1 noname -0.0490 8 C7 3.0338 1.7605 -0.6521 C.3 1 noname 0.0279 9 N1 3.6521 2.4710 0.4023 N.3 1 noname -0.0715 10 C8 4.5886 3.4429 0.1996 C.2 1 noname 0.0474 11 O1 4.8487 3.9799 -0.9058 O.2 1 noname -0.2904 12 C9 5.4068 3.7558 1.3842 C.3 1 noname 0.0907 13 N2 6.8520 3.7575 1.3521 N.3 1 noname -0.0562 14 C10 5.0547 5.1167 1.9909 C.3 1 noname -0.0274 15 C11 7.8159 3.3738 0.4225 C.2 1 noname 0.0538 16 C12 7.2383 4.2366 2.6185 C.3 1 noname 0.0067 17 C13 6.1897 5.2827 3.0009 C.3 1 noname -0.0379 18 O2 9.0454 3.4898 0.6808 O.2 1 noname -0.2886 19 C14 7.5600 2.8213 -0.9130 C.3 1 noname 0.0789 20 N3 6.8705 1.5414 -0.8604 N.3 1 noname -0.3203 21 C15 8.8855 2.6563 -1.6592 C.3 1 noname -0.0323 22 C16 8.6188 2.0804 -3.0513 C.3 1 noname -0.0634 23 H1 1.6782 -0.1100 0.6831 H 1 noname 0.0641 24 H2 -2.3231 1.3090 -0.3461 H 1 noname 0.0638 25 H3 -1.3360 3.2086 -1.6886 H 1 noname 0.0623 26 H4 1.1803 3.4129 -1.8082 H 1 noname 0.0626 27 H5 3.4034 0.7392 -0.5598 H 1 noname 0.0483 28 H6 3.2514 2.3398 -1.5494 H 1 noname 0.0483 29 H7 3.4091 2.2714 1.3621 H 1 noname 0.1314 30 H8 5.1660 2.8366 1.9183 H 1 noname 0.0568 31 H9 5.1622 5.8795 1.2198 H 1 noname 0.0288 32 H10 4.1159 5.0218 2.5365 H 1 noname 0.0288 33 H11 7.1585 3.3913 3.3019 H 1 noname 0.0436 34 H12 8.1976 4.7344 2.4769 H 1 noname 0.0436 35 H13 6.6316 6.2661 2.8407 H 1 noname 0.0280 36 H14 5.7988 5.0141 3.9823 H 1 noname 0.0280 37 H15 6.8733 3.5085 -1.4073 H 1 noname 0.0559 38 H16 5.8611 1.5120 -0.8421 H 1 noname 0.1191 39 H17 7.4012 0.6823 -0.8421 H 1 noname 0.1191 40 H18 9.2912 3.6574 -1.8052 H 1 noname 0.0284 41 H19 9.4622 1.9086 -1.1146 H 1 noname 0.0284 42 H20 8.6282 0.9916 -3.0021 H 1 noname 0.0231 43 H21 7.6450 2.4197 -3.4044 H 1 noname 0.0231 44 H22 9.3931 2.4197 -3.7393 H 1 noname 0.0231 @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 8 9 1 10 9 10 1 11 10 11 2 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 17 1 21 19 20 1 22 19 21 1 23 21 22 1 24 3 23 1 25 4 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 12 30 1 32 14 31 1 33 14 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 22 43 1 45 22 44 1 @SUBSTRUCTURE 1 noname 1