@MOLECULE DB07222 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9661 6.3427 -5.2034 Cl 1 noname -0.0851 2 C1 4.7408 4.8041 -4.5453 C.2 1 noname -0.0160 3 C2 3.8034 4.4856 -3.5170 C.2 1 noname -0.0049 4 C3 5.5971 3.8489 -5.1306 C.2 1 noname -0.0300 5 C4 3.7376 3.1335 -3.0614 C.2 1 noname -0.0188 6 C5 5.5593 2.5028 -4.7141 C.2 1 noname -0.0499 7 N1 2.7857 2.9823 -2.0461 N.3 1 noname -0.1379 8 C6 4.6330 2.1660 -3.6925 C.2 1 noname -0.0304 9 C7 2.2981 1.9329 -1.2848 C.2 1 noname 0.1314 10 C8 4.7577 0.7310 -3.4097 C.3 1 noname 0.0054 11 O1 2.7732 0.7931 -1.4532 O.2 1 noname -0.2744 12 C9 1.2127 2.0554 -0.2544 C.3 1 noname 0.0544 13 C10 1.0142 0.7993 0.6233 C.3 1 noname 0.0177 14 C11 -0.2129 2.1789 -0.8092 C.3 1 noname 0.0338 15 N2 -0.0010 -0.1076 0.0285 N.3 1 noname -0.0672 16 C12 -0.8574 0.7780 -0.7643 C.2 1 noname 0.0434 17 C13 -0.7917 -0.9466 0.9968 C.3 1 noname 0.0171 18 O2 -1.9321 0.4524 -1.3134 O.2 1 noname -0.2948 19 C14 -1.5065 -0.1754 2.1828 C.3 1 noname -0.0370 20 C15 0.0201 -2.2066 1.4495 C.3 1 noname -0.0370 21 C16 -1.4243 -0.7910 3.6146 C.3 1 noname -0.0518 22 C17 0.8168 -1.9797 2.7724 C.3 1 noname -0.0518 23 C18 -0.0368 -1.4170 3.9557 C.3 1 noname -0.0532 24 H1 3.1564 5.2529 -3.0918 H 1 noname 0.0655 25 H2 6.2940 4.1535 -5.9114 H 1 noname 0.0638 26 H3 6.2161 1.7568 -5.1614 H 1 noname 0.0626 27 H4 2.3360 3.8525 -1.8001 H 1 noname 0.1371 28 H5 4.7714 0.5731 -2.3313 H 1 noname 0.0280 29 H6 3.9104 0.2001 -3.8439 H 1 noname 0.0280 30 H7 5.6837 0.3542 -3.8439 H 1 noname 0.0280 31 H8 1.5945 2.9449 0.2468 H 1 noname 0.0416 32 H9 1.9523 0.2445 0.6079 H 1 noname 0.0443 33 H10 0.5938 1.1329 1.5721 H 1 noname 0.0443 34 H11 -0.7704 2.8132 -0.1200 H 1 noname 0.0369 35 H12 -0.1244 2.4603 -1.8585 H 1 noname 0.0369 36 H13 -1.6213 -1.2739 0.3701 H 1 noname 0.0472 37 H14 -0.9815 0.7765 2.2630 H 1 noname 0.0282 38 H15 -2.5683 -0.1931 1.9371 H 1 noname 0.0282 39 H16 -0.7183 -2.9765 1.6733 H 1 noname 0.0282 40 H17 0.7681 -2.3775 0.6753 H 1 noname 0.0282 41 H18 -1.5514 0.0432 4.3046 H 1 noname 0.0267 42 H19 -2.1337 -1.6185 3.6235 H 1 noname 0.0267 43 H20 1.1468 -2.9687 3.0903 H 1 noname 0.0267 44 H21 1.5513 -1.2072 2.5444 H 1 noname 0.0267 45 H22 0.5507 -0.5937 4.3620 H 1 noname 0.0266 46 H23 -0.2644 -2.2829 4.5773 H 1 noname 0.0266 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 8 10 1 11 9 11 2 12 12 9 1 13 12 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 1 19 16 18 2 20 17 19 1 21 17 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 23 1 26 3 24 1 27 4 25 1 28 6 26 1 29 7 27 1 30 10 28 1 31 10 29 1 32 10 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 17 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 @SUBSTRUCTURE 1 noname 1