@MOLECULE DB07369 53 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.4857 -2.2026 2.0312 Cl 1 noname -0.0834 2 C1 -3.8185 -2.2870 1.7875 C.2 1 noname -0.0107 3 C2 -2.9202 -2.3044 2.9017 C.2 1 noname -0.0111 4 C3 -3.2786 -2.3424 0.4633 C.2 1 noname -0.0397 5 C4 -1.4995 -2.3771 2.6855 C.2 1 noname -0.0124 6 C5 -1.8733 -2.4012 0.2008 C.2 1 noname -0.0490 7 N1 -0.6792 -2.4247 3.7803 N.3 1 noname 0.0847 8 C6 -0.9913 -2.4166 1.3260 C.2 1 noname -0.0409 9 S1 1.0397 -2.5187 3.7271 S 1 noname -0.0814 10 C7 -1.0672 -1.4306 4.7019 C.3 1 noname 0.0103 11 O1 1.5807 -1.2022 2.9823 O.2 1 noname -0.1931 12 O2 1.4573 -3.8384 2.9174 O.2 1 noname -0.1931 13 C8 1.9033 -2.6344 5.2604 C.2 1 noname 0.0800 14 C9 1.1778 -2.9649 6.4319 C.2 1 noname 0.0343 15 C10 3.3269 -2.4519 5.2296 C.2 1 noname 0.0187 16 C11 1.9515 -3.0791 7.6166 C.2 1 noname 0.0383 17 C12 4.0820 -2.5433 6.4286 C.2 1 noname 0.0038 18 C13 3.3420 -2.8382 7.6016 C.2 1 noname 0.0352 19 C14 1.5824 -3.3766 8.8862 C.2 1 noname 0.0888 20 N2 3.8007 -2.9230 8.8263 N.2 1 noname -0.1603 21 C15 2.7623 -3.2339 9.7050 C.2 1 noname 0.1277 22 C16 0.2466 -3.6826 9.3836 C.3 1 noname 0.0170 23 O3 2.8384 -3.3624 10.9461 O.2 1 noname -0.2598 24 C17 -0.1002 -5.1092 9.4785 C.2 1 noname -0.1382 25 N3 -0.8634 -5.7875 8.6024 N.3 1 noname -0.1079 26 C18 0.1903 -5.9420 10.5556 C.2 1 noname -0.0451 27 C19 -1.0553 -7.0402 9.0621 C.2 1 noname -0.1338 28 C20 -0.3987 -7.1753 10.2875 C.2 1 noname -0.0499 29 C21 0.9656 -5.5894 11.7415 C.3 1 noname 0.0067 30 C22 -1.8232 -8.0841 8.3896 C.3 1 noname 0.0032 31 C23 -0.3413 -8.3720 11.1218 C.3 1 noname 0.0047 32 H1 -3.3184 -2.2623 3.9154 H 1 noname 0.0655 33 H2 -3.9674 -2.3396 -0.3815 H 1 noname 0.0638 34 H3 -1.4889 -2.4330 -0.8187 H 1 noname 0.0623 35 H4 0.0828 -2.4591 1.1450 H 1 noname 0.0639 36 H5 -0.9230 -1.8002 5.7172 H 1 noname 0.0413 37 H6 -0.4603 -0.5380 4.5505 H 1 noname 0.0413 38 H7 -2.1184 -1.1852 4.5505 H 1 noname 0.0413 39 H8 0.0991 -3.1206 6.4225 H 1 noname 0.0646 40 H9 3.8377 -2.2426 4.2897 H 1 noname 0.0640 41 H10 5.1619 -2.3964 6.4473 H 1 noname 0.0646 42 H11 0.2322 -3.3105 10.4081 H 1 noname 0.0381 43 H12 -0.4355 -3.2656 8.6427 H 1 noname 0.0381 44 H13 -1.2328 -5.4162 7.7388 H 1 noname 0.1521 45 H14 1.2943 -6.4989 12.2443 H 1 noname 0.0280 46 H15 1.8355 -5.0030 11.4458 H 1 noname 0.0280 47 H16 0.3457 -5.0030 12.4197 H 1 noname 0.0280 48 H17 -2.2947 -8.7252 9.1344 H 1 noname 0.0293 49 H18 -2.5909 -7.6259 7.7661 H 1 noname 0.0293 50 H19 -1.1571 -8.6806 7.7661 H 1 noname 0.0293 51 H20 -0.3552 -8.0831 12.1728 H 1 noname 0.0280 52 H21 -1.2019 -9.0057 10.9078 H 1 noname 0.0280 53 H22 0.5760 -8.9204 10.9078 H 1 noname 0.0280 @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 7 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 18 1 21 18 20 2 22 19 21 1 23 19 22 1 24 20 21 1 25 21 23 2 26 22 24 1 27 24 25 1 28 24 26 2 29 25 27 1 30 26 28 1 31 26 29 1 32 27 30 1 33 27 28 2 34 28 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 8 35 1 39 10 36 1 40 10 37 1 41 10 38 1 42 14 39 1 43 15 40 1 44 17 41 1 45 22 42 1 46 22 43 1 47 25 44 1 48 29 45 1 49 29 46 1 50 29 47 1 51 30 48 1 52 30 49 1 53 30 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @SUBSTRUCTURE 1 noname 1