@MOLECULE DB01103 58 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5903 1.6930 -0.4300 Cl 1 noname -0.0830 2 C1 1.9179 1.5734 -0.2443 C.2 1 noname -0.0033 3 C2 1.3046 0.2867 -0.2656 C.2 1 noname 0.0150 4 C3 1.1478 2.7636 -0.0693 C.2 1 noname -0.0256 5 C4 -0.1095 0.2267 -0.1058 C.2 1 noname 0.0281 6 C5 -0.2674 2.7171 0.0912 C.2 1 noname -0.0318 7 N1 -0.7273 -0.9782 -0.1230 N.2 1 noname -0.2721 8 C6 -0.8900 1.4391 0.0692 C.2 1 noname -0.0317 9 C7 -2.0747 -1.0910 0.0241 C.2 1 noname 0.0280 10 C8 -2.2795 1.3541 0.2281 C.2 1 noname -0.0052 11 C9 -2.8866 0.0862 0.2304 C.2 1 noname -0.0305 12 C10 -2.6669 -2.3843 -0.0110 C.2 1 noname -0.0011 13 N2 -3.0174 2.4629 0.3753 N.3 1 noname -0.1350 14 C11 -4.2816 -0.0207 0.4890 C.2 1 noname 0.0026 15 C12 -4.0808 -2.4840 0.1757 C.2 1 noname -0.0042 16 C13 -3.4313 2.9237 -0.8914 C.3 1 noname 0.0086 17 C14 -4.8699 -1.3220 0.4491 C.2 1 noname 0.0076 18 C15 -4.2739 4.1897 -0.7233 C.3 1 noname -0.0365 19 C16 -4.2672 1.8424 -1.5792 C.3 1 noname -0.0494 20 O1 -6.1942 -1.4579 0.6733 O.3 1 noname -0.2771 21 C17 -3.4380 5.2709 -0.0354 C.3 1 noname -0.0389 22 C18 -6.8953 -1.3583 -0.5575 C.3 1 noname 0.0423 23 C19 -4.2805 6.5370 0.1327 C.3 1 noname -0.0018 24 N3 -3.4818 7.5702 0.7900 N.3 1 noname -0.3038 25 C20 -4.2869 8.7799 0.9506 C.3 1 noname -0.0046 26 C21 -3.0526 7.0924 2.1034 C.3 1 noname -0.0046 27 C22 -4.7360 9.2798 -0.4239 C.3 1 noname -0.0524 28 C23 -2.2167 8.1737 2.7912 C.3 1 noname -0.0524 29 H1 1.8960 -0.6191 -0.3992 H 1 noname 0.0661 30 H2 1.6518 3.7300 -0.0580 H 1 noname 0.0638 31 H3 -0.8528 3.6266 0.2260 H 1 noname 0.0630 32 H4 -2.0559 -3.2718 -0.1758 H 1 noname 0.0646 33 H5 -3.2233 2.8749 1.2742 H 1 noname 0.1284 34 H6 -4.8790 0.8638 0.7101 H 1 noname 0.0657 35 H7 -4.5636 -3.4590 0.1087 H 1 noname 0.0650 36 H8 -2.5090 3.1250 -1.4362 H 1 noname 0.0465 37 H9 -4.4969 4.5546 -1.7258 H 1 noname 0.0283 38 H10 -5.0863 3.9387 -0.0413 H 1 noname 0.0283 39 H11 -4.7483 1.2201 -0.8246 H 1 noname 0.0246 40 H12 -5.0285 2.3127 -2.2015 H 1 noname 0.0246 41 H13 -3.6203 1.2241 -2.2015 H 1 noname 0.0246 42 H14 -3.2149 4.9060 0.9672 H 1 noname 0.0280 43 H15 -2.6255 5.5219 -0.7173 H 1 noname 0.0280 44 H16 -7.1104 -2.3579 -0.9351 H 1 noname 0.0535 45 H17 -7.8302 -0.8202 -0.4006 H 1 noname 0.0535 46 H18 -6.2835 -0.8202 -1.2816 H 1 noname 0.0535 47 H19 -4.5033 6.9183 -0.8638 H 1 noname 0.0430 48 H20 -5.0927 6.3024 0.8207 H 1 noname 0.0430 49 H21 -5.1793 8.4761 1.4977 H 1 noname 0.0427 50 H22 -3.6189 9.5313 1.3716 H 1 noname 0.0427 51 H23 -3.9635 6.9601 2.6871 H 1 noname 0.0427 52 H24 -2.3981 6.2416 1.9142 H 1 noname 0.0427 53 H25 -4.9470 8.4273 -1.0695 H 1 noname 0.0243 54 H26 -5.6365 9.8842 -0.3142 H 1 noname 0.0243 55 H27 -3.9446 9.8842 -0.8671 H 1 noname 0.0243 56 H28 -2.3008 8.0649 3.8725 H 1 noname 0.0243 57 H29 -1.1728 8.0689 2.4956 H 1 noname 0.0243 58 H30 -2.5811 9.1575 2.4956 H 1 noname 0.0243 @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 5 8 1 8 6 8 1 9 7 9 1 10 8 10 2 11 9 11 1 12 9 12 2 13 10 13 1 14 10 11 1 15 11 14 2 16 12 15 1 17 16 13 1 18 14 17 1 19 15 17 2 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 20 22 1 25 21 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 3 29 1 32 4 30 1 33 6 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 19 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 28 57 1 60 28 58 1 @SUBSTRUCTURE 1 noname 1