@MOLECULE DB01198 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.8708 2.3584 2.1642 Cl 1 noname -0.0739 2 C1 5.5169 1.9376 1.2500 C.2 1 noname 0.0212 3 C2 4.2433 2.4337 1.6141 C.2 1 noname 0.0364 4 C3 5.6667 1.0839 0.1159 C.2 1 noname -0.0006 5 N1 3.1904 2.0232 0.8343 N.2 1 noname -0.2160 6 C4 4.5430 0.6939 -0.6689 C.2 1 noname 0.0122 7 C5 3.2518 1.1748 -0.2741 C.2 1 noname 0.0410 8 N2 2.0774 0.8456 -0.9458 N.3 1 noname -0.0827 9 C6 1.9381 0.0012 -2.1147 C.2 1 noname 0.1420 10 C7 0.8021 1.2698 -0.4323 C.3 1 noname 0.1783 11 O1 2.7017 -0.1617 -3.0909 O.2 1 noname -0.2587 12 C8 0.6473 -0.6015 -1.8174 C.2 1 noname 0.0986 13 O2 0.3518 2.4501 -1.0445 O.3 1 noname -0.1811 14 C9 -0.0291 0.1649 -0.8694 C.2 1 noname 0.0998 15 N3 0.0724 -1.7615 -2.2629 N.2 1 noname -0.1879 16 C10 0.8878 3.5944 -0.4147 C.2 1 noname 0.0584 17 N4 -1.2713 -0.2377 -0.4620 N.2 1 noname -0.2036 18 C11 -1.1558 -2.1982 -1.8391 C.2 1 noname 0.0459 19 O3 1.9157 3.6050 0.2964 O.2 1 noname -0.2500 20 N5 0.0539 4.7811 -0.7195 N.3 1 noname -0.0252 21 C12 -1.8729 -1.3862 -0.9093 C.2 1 noname 0.0500 22 C13 0.9447 5.9706 -0.5664 C.3 1 noname 0.0209 23 C14 -0.9579 4.7229 -1.8581 C.3 1 noname 0.0209 24 C15 1.3202 6.7076 -1.8801 C.3 1 noname 0.0113 25 C16 -0.9295 5.9457 -2.8154 C.3 1 noname 0.0113 26 N6 0.4520 6.4379 -3.0537 N.3 1 noname -0.3037 27 C17 0.4064 7.6230 -3.9087 C.3 1 noname -0.0132 28 H1 4.0804 3.1031 2.4588 H 1 noname 0.0855 29 H2 6.6585 0.7229 -0.1563 H 1 noname 0.0639 30 H3 4.6668 0.0506 -1.5401 H 1 noname 0.0656 31 H4 0.8063 1.5071 0.6315 H 1 noname 0.0866 32 H5 -1.5423 -3.1428 -2.2218 H 1 noname 0.0856 33 H6 -2.8683 -1.6402 -0.5450 H 1 noname 0.0855 34 H7 0.3607 6.6781 0.0222 H 1 noname 0.0449 35 H8 1.8758 5.5678 -0.1676 H 1 noname 0.0449 36 H9 -0.6638 3.8630 -2.4599 H 1 noname 0.0449 37 H10 -1.9350 4.7417 -1.3752 H 1 noname 0.0449 38 H11 1.1857 7.7709 -1.6819 H 1 noname 0.0443 39 H12 2.2987 6.3274 -2.1735 H 1 noname 0.0443 40 H13 -1.2846 5.5992 -3.7860 H 1 noname 0.0443 41 H14 -1.4433 6.7612 -2.3065 H 1 noname 0.0443 42 H15 0.3720 8.5180 -3.2876 H 1 noname 0.0394 43 H16 1.2959 7.6514 -4.5380 H 1 noname 0.0394 44 H17 -0.4827 7.5830 -4.5380 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 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 10 14 1 15 12 15 1 16 12 14 2 17 13 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 16 20 1 22 17 21 2 23 18 21 1 24 20 22 1 25 20 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 26 1 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 10 31 1 35 18 32 1 36 21 33 1 37 22 34 1 38 22 35 1 39 23 36 1 40 23 37 1 41 24 38 1 42 24 39 1 43 25 40 1 44 25 41 1 45 27 42 1 46 27 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1