@MOLECULE 50401270 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.1149 -3.3245 2.7934 Cl 1 noname -0.0429 2 C1 -0.1101 -4.4745 2.6427 C.2 1 noname 0.0272 3 N1 -1.2245 -4.3876 3.4575 N.2 1 noname -0.2251 4 C2 0.0237 -5.5078 1.6857 C.2 1 noname 0.0382 5 C3 -2.2818 -5.2878 3.4051 C.2 1 noname -0.0084 6 N2 1.0909 -5.6178 0.8829 N.3 1 noname 0.0936 7 C4 -1.0720 -6.4249 1.6445 C.2 1 noname -0.0140 8 C5 -2.2288 -6.3715 2.4594 C.2 1 noname 0.0056 9 S1 0.8176 -4.7560 -0.5332 S 1 noname -0.0972 10 N3 -3.2537 -7.2797 2.3788 N.3 1 noname 0.0158 11 O1 -0.3856 -5.4193 -1.3334 O.2 1 noname -0.1952 12 O2 0.4503 -3.2510 -0.1752 O.2 1 noname -0.1952 13 C6 2.2451 -4.7844 -1.5101 C.2 1 noname 0.0164 14 C7 -3.7916 -8.4297 1.7707 C.2 1 noname 0.0624 15 C8 3.4494 -4.3195 -0.9947 C.2 1 noname 0.0312 16 C9 2.1878 -5.2723 -2.8104 C.2 1 noname 0.0312 17 N4 -4.9846 -8.5758 2.4421 N.2 1 noname -0.2485 18 C10 -3.4748 -9.4074 0.7386 C.2 1 noname 0.0100 19 C11 4.5963 -4.3423 -1.7796 C.2 1 noname 0.0165 20 C12 3.3347 -5.2951 -3.5953 C.2 1 noname 0.0165 21 C13 -5.9016 -9.5654 2.2211 C.2 1 noname 0.0086 22 C14 -2.3490 -9.5466 -0.1278 C.2 1 noname 0.0827 23 C15 -4.4574 -10.4385 0.5264 C.2 1 noname -0.0056 24 C16 4.5390 -4.8301 -3.0800 C.2 1 noname 0.0511 25 C17 -5.6615 -10.5433 1.2399 C.2 1 noname -0.0421 26 N5 -2.2613 -10.5748 -1.0499 N.2 1 noname -0.2174 27 N6 -1.3193 -8.6624 -0.0705 N.2 1 noname -0.2388 28 F1 5.6125 -4.8515 -3.8146 F 1 noname -0.1621 29 C18 -1.1932 -10.7137 -1.8776 C.2 1 noname 0.0964 30 C19 -0.2375 -8.7866 -0.8949 C.2 1 noname 0.0686 31 N7 -0.1939 -9.8135 -1.7865 N.2 1 noname -0.2276 32 N8 -1.1344 -11.7192 -2.7614 N.3 1 noname -0.0771 33 C20 0.8607 -7.8275 -0.8203 C.3 1 noname 0.0696 34 H1 -3.1241 -5.1485 4.0828 H 1 noname 0.0857 35 H2 1.8577 -6.1736 1.2337 H 1 noname 0.1507 36 H3 -1.0205 -7.2415 0.9243 H 1 noname 0.0658 37 H4 -3.9031 -6.9571 3.0820 H 1 noname 0.1358 38 H5 3.4944 -3.9369 0.0250 H 1 noname 0.0640 39 H6 1.2434 -5.6369 -3.2146 H 1 noname 0.0640 40 H7 5.5407 -3.9777 -1.3755 H 1 noname 0.0653 41 H8 3.2898 -5.6776 -4.6150 H 1 noname 0.0653 42 H9 -6.8125 -9.5747 2.8197 H 1 noname 0.0839 43 H10 -4.2757 -11.1988 -0.2332 H 1 noname 0.0631 44 H11 -6.3743 -11.3438 1.0419 H 1 noname 0.0639 45 H12 -1.9854 -12.1492 -3.0945 H 1 noname 0.1273 46 H13 -0.2391 -12.0471 -3.0945 H 1 noname 0.1273 47 H14 1.0944 -7.6234 0.2246 H 1 noname 0.0312 48 H15 1.7392 -8.2419 -1.3148 H 1 noname 0.0312 49 H16 0.5684 -6.9012 -1.3148 H 1 noname 0.0312 @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 1 15 13 15 2 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 21 1 22 18 22 1 23 18 23 2 24 19 24 2 25 20 24 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 25 1 30 24 28 1 31 26 29 1 32 27 30 2 33 29 31 2 34 29 32 1 35 30 33 1 36 30 31 1 37 5 34 1 38 6 35 1 39 7 36 1 40 10 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 23 43 1 47 25 44 1 48 32 45 1 49 32 46 1 50 33 47 1 51 33 48 1 52 33 49 1 @SUBSTRUCTURE 1 noname 1