@MOLECULE DB01807 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.8938 -1.4214 0.0012 Cl 1 noname -0.0851 2 C1 8.2157 -1.5941 -0.0122 C.2 1 noname -0.0106 3 C2 7.6480 -2.8597 -0.1023 C.2 1 noname -0.0189 4 C3 7.4008 -0.4708 0.0668 C.2 1 noname -0.0189 5 C4 6.2654 -3.0020 -0.1133 C.2 1 noname -0.0225 6 C5 6.0181 -0.6131 0.0557 C.2 1 noname -0.0225 7 C6 5.4504 -1.8787 -0.0343 C.2 1 noname -0.0167 8 N1 4.1175 -2.0159 -0.0450 N.3 1 noname -0.1154 9 C7 3.3319 -0.9330 0.0312 C.2 1 noname 0.1519 10 O1 3.8424 0.2051 0.1121 O.2 1 noname -0.2351 11 N2 2.0338 -1.0666 0.0208 N.2 1 noname -0.1350 12 C8 1.2863 -0.0363 0.0932 C.2 1 noname 0.0114 13 N3 -0.0526 -0.0312 0.0926 N.3 1 noname 0.0052 14 C9 1.7129 1.2733 0.1863 C.2 1 noname 0.0069 15 N4 -0.4589 1.1835 0.1784 N.3 1 noname -0.0748 16 C10 -0.8380 -1.1142 0.0153 C.2 1 noname -0.0216 17 C11 0.5600 2.0448 0.2401 C.2 1 noname -0.0752 18 C12 -2.2207 -0.9721 0.0244 C.2 1 noname -0.0487 19 C13 -0.2700 -2.3797 -0.0739 C.2 1 noname -0.0487 20 C14 0.4782 3.4989 0.3431 C.3 1 noname -0.0018 21 C15 -3.0354 -2.0954 -0.0558 C.2 1 noname -0.0598 22 C16 -1.0847 -3.5031 -0.1541 C.2 1 noname -0.0598 23 C17 -0.2714 3.8783 1.6218 C.3 1 noname -0.0551 24 C18 -0.2696 4.0548 -0.8704 C.3 1 noname -0.0551 25 C19 1.8898 4.0874 0.3858 C.3 1 noname -0.0551 26 C20 -2.4674 -3.3609 -0.1450 C.2 1 noname -0.0788 27 H1 8.2871 -3.7405 -0.1642 H 1 noname 0.0638 28 H2 7.8460 0.5216 0.1374 H 1 noname 0.0638 29 H3 5.8202 -3.9944 -0.1840 H 1 noname 0.0639 30 H4 5.3791 0.2677 0.1177 H 1 noname 0.0639 31 H5 3.7050 -2.9355 -0.1104 H 1 noname 0.1390 32 H6 2.7443 1.6248 0.2119 H 1 noname 0.0670 33 H7 -1.4391 1.4265 0.1949 H 1 noname 0.1482 34 H8 -2.6661 0.0203 0.0944 H 1 noname 0.0639 35 H9 0.8142 -2.4912 -0.0810 H 1 noname 0.0639 36 H10 -4.1197 -1.9840 -0.0486 H 1 noname 0.0623 37 H11 -0.6393 -4.4955 -0.2241 H 1 noname 0.0623 38 H12 -0.5783 2.9728 2.1453 H 1 noname 0.0239 39 H13 0.3828 4.4661 2.2656 H 1 noname 0.0239 40 H14 -1.1528 4.4661 1.3655 H 1 noname 0.0239 41 H15 -0.6431 3.2294 -1.4765 H 1 noname 0.0239 42 H16 -1.1070 4.6656 -0.5328 H 1 noname 0.0239 43 H17 0.4084 4.6656 -1.4666 H 1 noname 0.0239 44 H18 2.1986 4.2161 1.4232 H 1 noname 0.0239 45 H19 2.5807 3.4112 -0.1177 H 1 noname 0.0239 46 H20 1.8958 5.0541 -0.1177 H 1 noname 0.0239 47 H21 -3.1062 -4.2419 -0.2079 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 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 2 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 22 26 1 29 3 27 1 30 4 28 1 31 5 29 1 32 6 30 1 33 8 31 1 34 14 32 1 35 15 33 1 36 18 34 1 37 19 35 1 38 21 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 49 26 47 1 @SUBSTRUCTURE 1 noname 1