@MOLECULE 71586941 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.6440 0.2887 2.9155 Cl 1 noname -0.0820 2 N1 -1.2270 -1.4502 -2.2022 N.3 1 noname -0.3003 3 N2 -1.4951 -0.9999 0.4884 N.3 1 noname -0.1243 4 N3 -0.0957 0.5864 -7.7280 N.3 1 noname -0.0342 5 N4 -1.1677 1.2070 -7.3262 N.2 1 noname -0.2996 6 C1 -0.2529 -0.4480 -1.6102 C.3 1 noname 0.0115 7 C2 -2.5744 -1.6516 -1.5722 C.3 1 noname 0.0115 8 C3 -2.7669 -0.9413 -0.2094 C.3 1 noname 0.0160 9 C4 -0.2965 -0.3796 -0.0512 C.3 1 noname 0.0160 10 C5 -1.6244 -1.0386 -3.5522 C.3 1 noname 0.0025 11 C6 -0.5810 -1.2421 -4.6716 C.3 1 noname 0.0301 12 C7 -1.4534 -1.7704 1.6143 C.2 1 noname -0.0015 13 C8 -0.6748 -0.3304 -5.8349 C.2 1 noname -0.0042 14 C9 -2.0860 -1.3002 2.8152 C.2 1 noname -0.0242 15 C10 -0.8991 -3.1022 1.5351 C.2 1 noname -0.0583 16 C11 0.2713 -0.3675 -6.8489 C.2 1 noname -0.0913 17 C12 -1.5708 0.7000 -6.1429 C.2 1 noname 0.0193 18 C13 -2.2392 -2.1878 3.9237 C.2 1 noname -0.0311 19 C14 -1.0460 -3.9880 2.6399 C.2 1 noname -0.0605 20 C15 -1.7331 -3.5183 3.8078 C.2 1 noname -0.0822 21 C16 0.5909 0.8743 -8.9254 C.3 1 noname -0.0397 22 H1 -3.3513 -1.3266 -2.2643 H 1 noname 0.0444 23 H2 -2.7003 -2.7291 -1.4663 H 1 noname 0.0444 24 H3 -0.4531 0.5408 -2.0230 H 1 noname 0.0444 25 H4 0.7552 -0.6515 -1.9714 H 1 noname 0.0444 26 H5 -3.5244 -1.4679 0.3710 H 1 noname 0.0448 27 H6 -2.9953 0.1013 -0.4308 H 1 noname 0.0448 28 H7 -0.2509 0.6615 0.2683 H 1 noname 0.0448 29 H8 0.5557 -0.8868 0.4011 H 1 noname 0.0448 30 H9 -2.5532 -1.5389 -3.8259 H 1 noname 0.0434 31 H10 -1.8667 0.0240 -3.5319 H 1 noname 0.0434 32 H11 -0.6148 -2.2756 -5.0162 H 1 noname 0.0330 33 H12 0.4242 -1.1042 -4.2733 H 1 noname 0.0330 34 H13 -0.4067 -3.4053 0.6948 H 1 noname 0.0639 35 H14 1.0780 -0.9881 -6.9155 H 1 noname 0.0812 36 H15 -2.3679 1.0060 -5.5849 H 1 noname 0.0859 37 H16 -2.7000 -1.8782 4.7794 H 1 noname 0.0638 38 H17 -0.6708 -4.9357 2.6017 H 1 noname 0.0623 39 H18 -1.8659 -4.1613 4.5884 H 1 noname 0.0623 40 H19 -0.0782 0.7251 -9.7728 H 1 noname 0.0453 41 H20 0.9314 1.9096 -8.9091 H 1 noname 0.0453 42 H21 1.4505 0.2107 -9.0199 H 1 noname 0.0453 @BOND 1 1 14 1 2 2 6 1 3 2 7 1 4 2 10 1 5 3 8 1 6 3 9 1 7 3 12 1 8 4 5 1 9 4 16 1 10 4 21 1 11 5 17 2 12 6 9 1 13 6 24 1 14 6 25 1 15 7 8 1 16 7 22 1 17 7 23 1 18 8 26 1 19 8 27 1 20 9 28 1 21 9 29 1 22 10 11 1 23 10 30 1 24 10 31 1 25 11 13 1 26 11 32 1 27 11 33 1 28 12 14 1 29 12 15 2 30 13 16 2 31 13 17 1 32 14 18 2 33 15 19 1 34 15 34 1 35 16 35 1 36 17 36 1 37 18 20 1 38 18 37 1 39 19 20 2 40 19 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 @SUBSTRUCTURE 1 noname 1