@MOLECULE DB06911 50 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9898 -0.6850 1.1607 Cl 1 noname -0.0842 2 C1 -0.3283 0.5284 0.1942 C.2 1 noname -0.0104 3 C2 1.0897 0.6222 0.1690 C.2 1 noname -0.0186 4 C3 -1.1445 1.4263 -0.5632 C.2 1 noname -0.0267 5 C4 1.6883 1.6355 -0.6179 C.2 1 noname -0.0381 6 C5 -0.5503 2.4449 -1.3644 C.2 1 noname -0.0489 7 C6 0.8761 2.5289 -1.3752 C.2 1 noname -0.0490 8 C7 3.1409 1.6963 -0.6510 C.3 1 noname 0.0279 9 N1 3.7288 2.4631 0.3811 N.3 1 noname -0.0715 10 C8 4.6871 3.4084 0.1561 C.2 1 noname 0.0474 11 O1 4.9979 3.8722 -0.9692 O.2 1 noname -0.2904 12 C9 5.4636 3.7838 1.3505 C.3 1 noname 0.0907 13 N2 6.9089 3.7650 1.3754 N.3 1 noname -0.0562 14 C10 5.1092 5.1842 1.8577 C.3 1 noname -0.0274 15 C11 7.9020 3.3119 0.5100 C.2 1 noname 0.0538 16 C12 7.2532 4.3170 2.6241 C.3 1 noname 0.0067 17 C13 6.2068 5.3982 2.8995 C.3 1 noname -0.0379 18 O2 9.1222 3.4279 0.8090 O.2 1 noname -0.2886 19 C14 7.6894 2.6807 -0.7980 C.3 1 noname 0.0794 20 N3 6.9790 1.4155 -0.6938 N.3 1 noname -0.3203 21 C15 9.0401 2.4526 -1.4796 C.3 1 noname -0.0271 22 C16 8.8185 1.7947 -2.8431 C.3 1 noname -0.0451 23 C17 10.1692 1.5666 -3.5247 C.3 1 noname -0.0627 24 C18 7.9547 2.7077 -3.7155 C.3 1 noname -0.0627 25 H1 1.7064 -0.0700 0.7424 H 1 noname 0.0641 26 H2 -2.2301 1.3335 -0.5295 H 1 noname 0.0638 27 H3 -1.1631 3.1331 -1.9465 H 1 noname 0.0623 28 H4 1.3588 3.2973 -1.9791 H 1 noname 0.0626 29 H5 3.4910 0.6781 -0.4814 H 1 noname 0.0483 30 H6 3.4017 2.2159 -1.5730 H 1 noname 0.0483 31 H7 3.4459 2.3267 1.3411 H 1 noname 0.1314 32 H8 5.1884 2.9028 1.9303 H 1 noname 0.0568 33 H9 5.2580 5.8962 1.0459 H 1 noname 0.0288 34 H10 4.1487 5.1355 2.3707 H 1 noname 0.0288 35 H11 7.1342 3.5169 3.3547 H 1 noname 0.0436 36 H12 8.2248 4.7926 2.4901 H 1 noname 0.0436 37 H13 6.6694 6.3640 2.6966 H 1 noname 0.0280 38 H14 5.7742 5.1962 3.8795 H 1 noname 0.0280 39 H15 7.0329 3.3446 -1.3604 H 1 noname 0.0559 40 H16 5.9697 1.4046 -0.6576 H 1 noname 0.1191 41 H17 7.4950 0.5481 -0.6576 H 1 noname 0.1191 42 H18 9.4663 3.4374 -1.6709 H 1 noname 0.0290 43 H19 9.5838 1.7330 -0.8676 H 1 noname 0.0290 44 H20 8.3139 0.8382 -2.7072 H 1 noname 0.0298 45 H21 10.9414 1.4361 -2.7666 H 1 noname 0.0233 46 H22 10.1160 0.6730 -4.1466 H 1 noname 0.0233 47 H23 10.4124 2.4281 -4.1466 H 1 noname 0.0233 48 H24 7.3468 3.3501 -3.0785 H 1 noname 0.0233 49 H25 8.5974 3.3233 -4.3448 H 1 noname 0.0233 50 H26 7.3045 2.1000 -4.3448 H 1 noname 0.0233 @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 22 23 1 25 22 24 1 26 3 25 1 27 4 26 1 28 6 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 12 32 1 34 14 33 1 35 14 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 23 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 24 49 1 51 24 50 1 @SUBSTRUCTURE 1 noname 1