@MOLECULE DB01242 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4458 2.4705 0.5443 Cl 1 noname -0.0855 2 C1 2.0313 1.5601 0.6712 C.2 1 noname -0.0223 3 C2 1.9278 0.3234 -0.0271 C.2 1 noname -0.0267 4 C3 0.9586 2.0391 1.4745 C.2 1 noname -0.0513 5 C4 0.7333 -0.4435 0.1207 C.2 1 noname -0.0241 6 C5 -0.2521 1.3099 1.6011 C.2 1 noname -0.0554 7 N1 0.8445 -1.6795 -0.4361 N.3 1 noname -0.0191 8 C6 -0.3676 0.0599 0.9244 C.2 1 noname -0.0507 9 C7 0.2625 -2.8503 -0.1036 C.2 1 noname -0.0348 10 C8 0.8914 -1.5599 -1.8402 C.3 1 noname 0.0094 11 C9 -1.6601 -0.6050 1.2244 C.3 1 noname 0.0121 12 C10 -1.0397 -3.0071 0.4838 C.2 1 noname -0.0555 13 C11 1.1159 -3.9742 -0.3226 C.2 1 noname -0.0607 14 C12 -0.3908 -0.8899 -2.3381 C.3 1 noname -0.0268 15 C13 -2.0362 -1.9145 0.5030 C.3 1 noname 0.0119 16 C14 -1.4393 -4.2778 0.9801 C.2 1 noname -0.0660 17 C15 0.6798 -5.2598 0.1066 C.2 1 noname -0.0704 18 C16 -0.3400 -0.7601 -3.8617 C.3 1 noname -0.0012 19 C17 -0.5687 -5.3945 0.7821 C.2 1 noname -0.0857 20 N2 -1.5652 -0.1198 -4.3374 N.3 1 noname -0.3092 21 C18 -1.5166 0.0041 -5.7934 C.3 1 noname -0.0136 22 C19 -1.6848 1.2087 -3.7389 C.3 1 noname -0.0136 23 H1 2.7432 -0.0278 -0.6595 H 1 noname 0.0655 24 H2 1.0667 2.9854 2.0046 H 1 noname 0.0638 25 H3 -1.0727 1.7001 2.2030 H 1 noname 0.0626 26 H4 1.7265 -0.8900 -2.0450 H 1 noname 0.0439 27 H5 0.9084 -2.5828 -2.2164 H 1 noname 0.0439 28 H6 -1.5742 -0.8708 2.2781 H 1 noname 0.0320 29 H7 -2.4048 0.1241 0.9052 H 1 noname 0.0320 30 H8 2.0838 -3.8528 -0.8091 H 1 noname 0.0639 31 H9 -1.2111 -1.5696 -2.1073 H 1 noname 0.0293 32 H10 -0.3930 0.1232 -1.9359 H 1 noname 0.0293 33 H11 -2.8744 -2.3309 1.0616 H 1 noname 0.0320 34 H12 -2.1588 -1.6500 -0.5473 H 1 noname 0.0320 35 H13 -2.3904 -4.3930 1.4999 H 1 noname 0.0626 36 H14 1.2990 -6.1370 -0.0812 H 1 noname 0.0623 37 H15 0.4715 -0.0747 -4.1064 H 1 noname 0.0430 38 H16 -0.3467 -1.7675 -4.2779 H 1 noname 0.0430 39 H17 -0.8647 -6.3746 1.1561 H 1 noname 0.0622 40 H18 -1.5016 -0.9890 -6.2423 H 1 noname 0.0394 41 H19 -2.3955 0.5469 -6.1413 H 1 noname 0.0394 42 H20 -0.6165 0.5469 -6.0820 H 1 noname 0.0394 43 H21 -1.6768 1.1198 -2.6526 H 1 noname 0.0394 44 H22 -0.8470 1.8281 -4.0590 H 1 noname 0.0394 45 H23 -2.6198 1.6685 -4.0590 H 1 noname 0.0394 @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 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 11 15 1 16 12 16 1 17 12 15 1 18 13 17 2 19 14 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 1 24 20 22 1 25 3 23 1 26 4 24 1 27 6 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 @SUBSTRUCTURE 1 noname 1