@MOLECULE DB01611 49 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6434 1.2885 0.3234 Cl 1 noname -0.0816 2 C1 1.9655 1.2565 0.1514 C.2 1 noname 0.0024 3 C2 1.2770 0.0272 0.3281 C.2 1 noname 0.0167 4 C3 1.2760 2.4687 -0.1684 C.2 1 noname -0.0246 5 C4 -0.1341 0.0512 0.1731 C.2 1 noname 0.0372 6 C5 -0.1325 2.5118 -0.3270 C.2 1 noname -0.0253 7 N1 -0.8561 -1.1023 0.3307 N.2 1 noname -0.2791 8 C6 -0.8359 1.2915 -0.1538 C.2 1 noname -0.0226 9 C7 -2.2209 -1.1310 0.1914 C.2 1 noname -0.0088 10 C8 -2.2456 1.2673 -0.2988 C.2 1 noname -0.0089 11 C9 -2.9410 0.0507 -0.1255 C.2 1 noname -0.0385 12 N2 -2.9131 2.3900 -0.5981 N.3 1 noname -0.1376 13 C10 -3.2851 3.0472 0.5926 C.3 1 noname 0.0086 14 C11 -4.1812 2.1273 1.4243 C.3 1 noname -0.0365 15 C12 -4.0472 4.3291 0.2509 C.3 1 noname -0.0494 16 C13 -4.5849 2.8405 2.7163 C.3 1 noname -0.0389 17 C14 -5.4811 1.9206 3.5480 C.3 1 noname -0.0016 18 N3 -5.8668 2.6020 4.7826 N.3 1 noname -0.3012 19 C15 -6.7231 1.7231 5.5773 C.3 1 noname 0.0215 20 C16 -6.5951 3.8270 4.4561 C.3 1 noname -0.0045 21 C17 -5.9610 0.4412 5.9190 C.3 1 noname 0.0559 22 C18 -6.9987 4.5401 5.7481 C.3 1 noname -0.0524 23 O1 -6.7927 -0.4125 6.6908 O.3 1 noname -0.3949 24 H1 1.8078 -0.8932 0.5717 H 1 noname 0.0661 25 H2 1.8431 3.3909 -0.2956 H 1 noname 0.0638 26 H3 -0.6502 3.4395 -0.5707 H 1 noname 0.0630 27 H4 -2.7291 -2.0851 0.3313 H 1 noname 0.0839 28 H5 -4.0251 0.0240 -0.2354 H 1 noname 0.0655 29 H6 -3.1009 2.6859 -1.5453 H 1 noname 0.1284 30 H7 -2.3467 3.2625 1.1038 H 1 noname 0.0465 31 H8 -5.0952 1.9752 0.8501 H 1 noname 0.0283 32 H9 -3.5712 1.2719 1.7144 H 1 noname 0.0283 33 H10 -4.3455 4.8308 1.1715 H 1 noname 0.0246 34 H11 -3.4046 4.9897 -0.3311 H 1 noname 0.0246 35 H12 -4.9345 4.0800 -0.3311 H 1 noname 0.0246 36 H13 -3.6709 2.9925 3.2905 H 1 noname 0.0280 37 H14 -5.1949 3.6959 2.4262 H 1 noname 0.0280 38 H15 -6.4040 1.7673 2.9887 H 1 noname 0.0430 39 H16 -4.8800 1.0640 3.8530 H 1 noname 0.0430 40 H17 -6.9120 2.2522 6.5113 H 1 noname 0.0454 41 H18 -7.5550 1.4481 4.9289 H 1 noname 0.0454 42 H19 -5.8848 4.4685 3.9345 H 1 noname 0.0427 43 H20 -7.5101 3.5082 3.9568 H 1 noname 0.0427 44 H21 -5.7732 -0.0977 4.9903 H 1 noname 0.0576 45 H22 -5.1301 0.7064 6.5727 H 1 noname 0.0576 46 H23 -7.2374 3.8002 6.5122 H 1 noname 0.0243 47 H24 -6.1736 5.1640 6.0917 H 1 noname 0.0243 48 H25 -7.8726 5.1640 5.5610 H 1 noname 0.0243 49 H26 -6.6368 -0.2525 7.6245 H 1 noname 0.2100 @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 8 1 9 7 9 1 10 8 10 2 11 9 11 2 12 10 12 1 13 10 11 1 14 13 12 1 15 13 14 1 16 13 15 1 17 14 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 3 24 1 26 4 25 1 27 6 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 22 48 1 50 23 49 1 @SUBSTRUCTURE 1 noname 1