@MOLECULE 50351953 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.0324 -3.8187 2.8214 Cl 1 noname -0.0363 2 C1 -6.4056 -3.4227 1.2245 C.2 1 noname 0.0526 3 N1 -7.5185 -2.6473 0.9843 N.2 1 noname -0.2208 4 C2 -5.5554 -3.9059 0.1903 C.2 1 noname 0.0427 5 C3 -7.8984 -2.2769 -0.2757 C.2 1 noname 0.0018 6 N2 -4.4723 -4.6603 0.4211 N.3 1 noname 0.0935 7 C4 -5.9645 -3.5129 -1.1022 C.2 1 noname -0.0054 8 C5 -7.1193 -2.7027 -1.4127 C.2 1 noname -0.0053 9 S1 -3.1337 -3.6679 0.6348 S 1 noname -0.0973 10 C6 -7.4700 -2.3430 -2.7749 C.2 1 noname -0.0204 11 O1 -3.2558 -2.9054 2.0248 O.2 1 noname -0.1952 12 O2 -3.0664 -2.6069 -0.5475 O.2 1 noname -0.1952 13 C7 -1.6958 -4.6298 0.6291 C.2 1 noname 0.0164 14 C8 -6.6725 -2.7832 -3.8894 C.2 1 noname -0.0720 15 C9 -8.6394 -1.5258 -3.0533 C.2 1 noname 0.0098 16 C10 -0.4708 -4.0504 0.9384 C.2 1 noname 0.0312 17 C11 -1.7656 -5.9821 0.3152 C.2 1 noname 0.0312 18 N3 -7.0785 -2.3973 -5.1264 N.3 1 noname -0.1505 19 C12 -9.0537 -1.1294 -4.3449 C.2 1 noname 0.0110 20 C13 0.6845 -4.8232 0.9338 C.2 1 noname 0.0165 21 C14 -0.6102 -6.7549 0.3106 C.2 1 noname 0.0165 22 C15 -8.1823 -1.6313 -5.3307 C.2 1 noname -0.0038 23 C16 -6.4785 -2.7005 -6.2782 C.2 1 noname -0.1558 24 C17 0.6148 -6.1755 0.6199 C.2 1 noname 0.0511 25 N4 -8.2889 -1.4416 -6.6400 N.2 1 noname -0.2057 26 C18 -7.2714 -2.0774 -7.2365 C.2 1 noname 0.0295 27 F1 1.6961 -6.8989 0.6156 F 1 noname -0.1621 28 N5 -7.0506 -2.1084 -8.5578 N.3 1 noname -0.1120 29 H1 -8.7935 -1.6620 -0.3708 H 1 noname 0.0846 30 H2 -4.6184 -5.6596 0.4309 H 1 noname 0.1507 31 H3 -5.3400 -3.8622 -1.9244 H 1 noname 0.0647 32 H4 -5.7771 -3.3980 -3.7983 H 1 noname 0.0802 33 H5 -9.2574 -1.1815 -2.2241 H 1 noname 0.0630 34 H6 -0.4161 -2.9899 1.1846 H 1 noname 0.0640 35 H7 -2.7262 -6.4364 0.0727 H 1 noname 0.0640 36 H8 -9.9306 -0.5166 -4.5534 H 1 noname 0.0659 37 H9 1.6452 -4.3689 1.1763 H 1 noname 0.0653 38 H10 -0.6649 -7.8154 0.0644 H 1 noname 0.0653 39 H11 -5.5769 -3.3000 -6.4035 H 1 noname 0.0829 40 H12 -7.8302 -2.1201 -9.1999 H 1 noname 0.1258 41 H13 -6.1047 -2.1201 -8.9117 H 1 noname 0.1258 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 1 24 19 22 1 25 20 24 2 26 21 24 1 27 22 25 2 28 23 26 2 29 24 27 1 30 25 26 1 31 26 28 1 32 5 29 1 33 6 30 1 34 7 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 23 39 1 43 28 40 1 44 28 41 1 @SUBSTRUCTURE 1 noname 1