@MOLECULE DB00873 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.1353 -8.1977 -1.9780 Cl 1 noname -0.0948 2 C1 -0.9994 -7.5429 -0.8084 C.3 1 noname 0.1303 3 O1 -1.1709 -6.1362 -0.7182 O.3 1 noname -0.1861 4 C2 -0.1438 -5.3108 -1.0119 C.2 1 noname 0.1615 5 O2 1.0332 -5.6839 -0.8171 O.2 1 noname -0.2409 6 C3 -0.4231 -3.9050 -1.5887 C.3 1 noname 0.1556 7 O3 -1.2096 -3.2949 -0.5570 O.3 1 noname -0.3787 8 C4 -1.0807 -3.7566 -3.0292 C.3 1 noname 0.0115 9 C5 0.8811 -3.0716 -1.6564 C.3 1 noname -0.0136 10 C6 -0.6903 -2.2538 -3.2859 C.3 1 noname -0.0292 11 C7 -2.6436 -3.9059 -3.0547 C.3 1 noname -0.0177 12 C8 -0.5453 -4.7427 -4.1324 C.3 1 noname -0.0560 13 C9 0.7769 -2.0816 -2.8433 C.3 1 noname -0.0462 14 C10 -1.2820 -1.6527 -4.6070 C.3 1 noname -0.0312 15 C11 -3.3984 -3.1443 -4.1934 C.3 1 noname 0.0590 16 C12 -2.8314 -1.6903 -4.3193 C.3 1 noname 0.0005 17 C13 -0.7058 -0.2760 -5.0579 C.3 1 noname -0.0459 18 O4 -3.3275 -3.8593 -5.4179 O.3 1 noname -0.3926 19 C14 -3.7292 -0.5318 -4.8748 C.3 1 noname 0.0127 20 C15 -1.6579 0.4509 -6.0429 C.3 1 noname -0.0304 21 C16 -2.8943 0.6402 -5.2952 C.2 1 noname -0.0294 22 C17 -4.6219 -0.1640 -3.7654 C.2 1 noname -0.0395 23 C18 -4.7142 -0.9335 -6.0187 C.3 1 noname -0.0519 24 C19 -3.1202 1.9024 -4.8627 C.2 1 noname 0.0214 25 C20 -4.8592 1.0910 -3.3563 C.2 1 noname 0.0163 26 C21 -4.1793 2.2504 -3.9306 C.2 1 noname 0.0640 27 O5 -4.4803 3.4299 -3.6467 O.2 1 noname -0.3034 28 H1 -1.2518 -7.8855 0.1951 H 1 noname 0.0748 29 H2 0.0214 -7.6423 -1.1775 H 1 noname 0.0748 30 H3 -1.6187 -3.9778 -0.0204 H 1 noname 0.2116 31 H4 0.9232 -2.4732 -0.7464 H 1 noname 0.0302 32 H5 1.6891 -3.7646 -1.8908 H 1 noname 0.0302 33 H6 -1.1825 -1.5135 -2.6551 H 1 noname 0.0312 34 H7 -2.8292 -4.9627 -3.2464 H 1 noname 0.0300 35 H8 -2.9919 -3.4508 -2.1275 H 1 noname 0.0300 36 H9 -0.0780 -5.6036 -3.6543 H 1 noname 0.0237 37 H10 -1.3757 -5.0784 -4.7535 H 1 noname 0.0237 38 H11 0.1885 -4.2292 -4.7535 H 1 noname 0.0237 39 H12 0.9000 -1.0696 -2.4578 H 1 noname 0.0271 40 H13 1.4197 -2.4407 -3.6471 H 1 noname 0.0271 41 H14 -0.9903 -2.2173 -5.4925 H 1 noname 0.0310 42 H15 -4.4759 -3.1270 -4.0297 H 1 noname 0.0603 43 H16 -2.9516 -1.3234 -3.3000 H 1 noname 0.0344 44 H17 -0.6606 0.3461 -4.1640 H 1 noname 0.0273 45 H18 0.2039 -0.4920 -5.6182 H 1 noname 0.0273 46 H19 -3.3379 -4.8024 -5.2388 H 1 noname 0.2104 47 H20 -1.2581 1.4443 -6.2467 H 1 noname 0.0313 48 H21 -1.8889 -0.2233 -6.8676 H 1 noname 0.0313 49 H22 -5.1688 -0.9041 -3.1812 H 1 noname 0.0586 50 H23 -4.7709 -2.0201 -6.0845 H 1 noname 0.0242 51 H24 -5.7040 -0.5304 -5.8043 H 1 noname 0.0242 52 H25 -4.3551 -0.5304 -6.9657 H 1 noname 0.0242 53 H26 -2.4395 2.6494 -5.2710 H 1 noname 0.0663 54 H27 -5.6007 1.1684 -2.5611 H 1 noname 0.0660 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 6 8 1 8 6 9 1 9 8 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 13 1 15 11 15 1 16 16 14 1 17 14 17 1 18 15 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 19 21 1 23 19 22 1 24 19 23 1 25 20 21 1 26 21 24 2 27 22 25 2 28 24 26 1 29 25 26 1 30 26 27 2 31 2 28 1 32 2 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 20 47 1 51 20 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 @SUBSTRUCTURE 1 noname 1