@MOLECULE DB00838 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.6624 1.0236 1.5809 Cl 1 noname -0.1147 2 C1 2.7964 0.8199 -0.2001 C.3 1 noname 0.0863 3 C2 3.2102 -0.7000 -0.5011 C.3 1 noname 0.0320 4 C3 3.9234 1.8652 -0.5841 C.3 1 noname 0.0752 5 C4 1.3688 1.1432 -0.8545 C.3 1 noname -0.0119 6 C5 2.1310 -1.5551 0.0838 C.2 1 noname -0.0059 7 C6 4.5569 -1.0013 0.0472 C.2 1 noname -0.0384 8 C7 3.3436 -1.1028 -2.0064 C.3 1 noname -0.0504 9 O1 4.4000 1.6518 -1.9068 O.3 1 noname -0.3911 10 C8 3.4783 3.3577 -0.4818 C.3 1 noname -0.0188 11 C9 1.0373 2.6634 -0.6339 C.3 1 noname -0.0301 12 C10 0.2858 0.1443 -0.3178 C.3 1 noname -0.0127 13 C11 2.4267 -2.4542 1.0415 C.2 1 noname 0.0329 14 C12 0.7271 -1.3468 -0.3495 C.3 1 noname 0.1229 15 C13 4.8111 -1.9094 0.9887 C.2 1 noname 0.0171 16 C14 2.1105 3.6736 -1.1481 C.3 1 noname -0.0168 17 C15 -0.3357 3.2989 -0.9138 C.3 1 noname -0.0462 18 C16 3.7605 -2.7193 1.5756 C.2 1 noname 0.0666 19 F1 -0.2005 -2.0946 0.3474 F 1 noname -0.2424 20 C17 1.4855 4.9404 -0.4863 C.3 1 noname 0.0283 21 C18 2.3065 3.7357 -2.7073 C.3 1 noname -0.0586 22 C19 -0.0565 4.7808 -0.5848 C.3 1 noname -0.0336 23 O2 3.9780 -3.5720 2.4633 O.2 1 noname -0.3030 24 C20 2.0043 6.3551 -0.8817 C.2 1 noname 0.1538 25 C21 -0.7527 5.1490 0.7385 C.3 1 noname -0.0618 26 O3 2.4983 7.1052 -0.0123 O.2 1 noname -0.2886 27 C22 1.9136 6.8048 -2.2677 C.3 1 noname 0.1020 28 O4 0.6723 7.4638 -2.4712 O.3 1 noname -0.3885 29 H1 4.7775 1.6828 0.0681 H 1 noname 0.0619 30 H2 1.3587 0.9917 -1.9339 H 1 noname 0.0326 31 H3 5.4659 -0.4965 -0.2799 H 1 noname 0.0587 32 H4 3.3512 -2.1893 -2.0924 H 1 noname 0.0243 33 H5 2.4997 -0.6998 -2.5665 H 1 noname 0.0243 34 H6 4.2727 -0.6998 -2.4093 H 1 noname 0.0243 35 H7 4.4612 0.7089 -2.0767 H 1 noname 0.2105 36 H8 3.3375 3.5521 0.5815 H 1 noname 0.0299 37 H9 4.2171 3.9261 -1.0466 H 1 noname 0.0299 38 H10 1.0035 2.5298 0.4473 H 1 noname 0.0312 39 H11 0.1497 0.3879 0.7358 H 1 noname 0.0303 40 H12 -0.5556 0.2162 -1.0070 H 1 noname 0.0303 41 H13 1.5482 -2.9908 1.4000 H 1 noname 0.0664 42 H14 0.6971 -1.8024 -1.3392 H 1 noname 0.0709 43 H15 5.8602 -1.9883 1.2739 H 1 noname 0.0660 44 H16 -0.5437 3.2142 -1.9804 H 1 noname 0.0272 45 H17 -1.0494 2.9113 -0.1868 H 1 noname 0.0272 46 H18 1.8406 4.9509 0.5442 H 1 noname 0.0392 47 H19 2.3568 2.7232 -3.1078 H 1 noname 0.0236 48 H20 1.4662 4.2635 -3.1584 H 1 noname 0.0236 49 H21 3.2322 4.2635 -2.9364 H 1 noname 0.0236 50 H22 -0.4531 5.4485 -1.3496 H 1 noname 0.0307 51 H23 -1.0314 4.2380 1.2682 H 1 noname 0.0233 52 H24 -0.0721 5.7348 1.3564 H 1 noname 0.0233 53 H25 -1.6474 5.7348 0.5276 H 1 noname 0.0233 54 H26 2.6875 7.5583 -2.4145 H 1 noname 0.0646 55 H27 1.8938 5.9143 -2.8960 H 1 noname 0.0646 56 H28 0.2780 7.6731 -1.6214 H 1 noname 0.2106 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 2 13 6 14 1 14 7 15 2 15 10 16 1 16 11 17 1 17 11 16 1 18 12 14 1 19 13 18 1 20 14 19 1 21 15 18 1 22 16 20 1 23 16 21 1 24 17 22 1 25 18 23 2 26 20 24 1 27 20 22 1 28 22 25 1 29 24 26 2 30 24 27 1 31 27 28 1 32 4 29 1 33 5 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 17 44 1 48 17 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 27 54 1 58 27 55 1 59 28 56 1 @SUBSTRUCTURE 1 noname 1