@MOLECULE DB06859 54 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3951 -0.5118 -0.4323 Cl 1 noname -0.0799 2 C1 0.9651 0.3100 -0.7715 C.2 1 noname 0.0117 3 C2 -0.0291 -0.1868 -1.6394 C.2 1 noname 0.0175 4 C3 0.7870 1.5728 -0.1865 C.2 1 noname 0.0030 5 C4 -1.2065 0.5699 -1.9306 C.2 1 noname 0.0250 6 C5 -0.3047 2.4348 -0.4855 C.2 1 noname 0.0083 7 O1 -2.1699 0.0752 -2.8014 O.3 1 noname -0.2725 8 C6 -1.3216 1.8715 -1.3266 C.2 1 noname 0.0143 9 C7 -0.3330 3.8045 0.0086 C.2 1 noname 0.0199 10 C8 -3.1672 -0.7975 -2.2112 C.3 1 noname 0.0556 11 O2 -1.4908 4.2847 0.1499 O.2 1 noname -0.2941 12 N1 0.7571 4.6709 0.3003 N.3 1 noname -0.0627 13 C9 -4.1487 -1.2547 -3.2922 C.3 1 noname -0.0034 14 C10 0.4745 6.0367 0.7574 C.3 1 noname 0.0178 15 C11 2.1306 4.2696 0.1797 C.3 1 noname 0.0242 16 C12 -5.2005 -2.1751 -2.6698 C.3 1 noname 0.0710 17 C13 1.5103 7.1898 0.6188 C.3 1 noname -0.0370 18 C14 -0.0019 6.0756 2.2066 C.3 1 noname -0.0370 19 C15 2.6086 4.2748 -1.2868 C.2 1 noname -0.0857 20 O3 -6.1115 -2.5993 -3.6731 O.3 1 noname -0.3142 21 C16 1.0962 8.2289 1.6593 C.3 1 noname -0.0517 22 C17 0.0551 7.5627 2.5636 C.3 1 noname -0.0517 23 C18 3.8587 3.9282 -1.5800 C.2 1 noname -0.0932 24 N2 -7.0052 -3.3814 -3.1443 N.3 1 noname -0.0232 25 C19 -7.8455 -3.7728 -4.0699 C.2 1 noname -0.1047 26 N3 -8.8092 -4.5512 -3.7681 N.2 1 noname -0.2613 27 N4 -7.6958 -3.3644 -5.3056 N.3 1 noname -0.1234 28 H1 0.1144 -1.1684 -2.0911 H 1 noname 0.0665 29 H2 1.5340 1.9004 0.5365 H 1 noname 0.0646 30 H3 -2.2209 2.4580 -1.5149 H 1 noname 0.0658 31 H4 -2.6249 -1.6767 -1.8631 H 1 noname 0.0572 32 H5 -3.7195 -0.1815 -1.5016 H 1 noname 0.0572 33 H6 -4.6743 -0.3641 -3.6370 H 1 noname 0.0314 34 H7 -3.5798 -1.8593 -3.9985 H 1 noname 0.0314 35 H8 -0.2832 6.1930 -0.0104 H 1 noname 0.0472 36 H9 2.6943 5.0363 0.7112 H 1 noname 0.0480 37 H10 2.1525 3.2370 0.5282 H 1 noname 0.0480 38 H11 -4.6983 -3.0813 -2.3311 H 1 noname 0.0588 39 H12 -5.7928 -1.5861 -1.9696 H 1 noname 0.0588 40 H13 2.4854 6.8031 0.9150 H 1 noname 0.0282 41 H14 1.3793 7.6429 -0.3639 H 1 noname 0.0282 42 H15 -1.0460 5.7632 2.2259 H 1 noname 0.0282 43 H16 0.7346 5.5530 2.8169 H 1 noname 0.0282 44 H17 2.0274 4.5397 -2.1701 H 1 noname 0.0583 45 H18 1.9722 8.4400 2.2725 H 1 noname 0.0267 46 H19 0.5953 9.0379 1.1276 H 1 noname 0.0267 47 H20 -0.9136 7.9909 2.3060 H 1 noname 0.0267 48 H21 0.4273 7.6323 3.5857 H 1 noname 0.0267 49 H22 4.1188 2.8765 -1.7002 H 1 noname 0.0535 50 H23 4.6232 4.6958 -1.7002 H 1 noname 0.0535 51 H24 -7.0409 -3.6433 -2.1695 H 1 noname 0.1639 52 H25 -8.8883 -4.6151 -2.7632 H 1 noname 0.1899 53 H26 -8.5064 -3.2070 -5.8871 H 1 noname 0.1268 54 H27 -6.7697 -3.2070 -5.6767 H 1 noname 0.1268 @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 9 1 9 6 8 1 10 7 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 19 23 2 24 20 24 1 25 21 22 1 26 24 25 1 27 25 26 2 28 25 27 1 29 3 28 1 30 4 29 1 31 8 30 1 32 10 31 1 33 10 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 26 52 1 54 27 53 1 55 27 54 1 @SUBSTRUCTURE 1 noname 1