@MOLECULE 91826974 50 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.0812 -2.8807 4.8539 Cl 1 noname -0.0835 2 O1 8.2666 -1.3071 -2.0115 O.3 1 noname -0.2601 3 O2 9.4982 -1.7262 0.4714 O.3 1 noname -0.2630 4 O3 0.8952 -1.0957 -1.0499 O.2 1 noname -0.2525 5 N1 4.8067 -1.6195 -0.6653 N.3 1 noname -0.3004 6 N2 1.1299 -2.3763 0.8588 N.3 1 noname -0.1108 7 N3 -0.7938 -1.3089 0.4941 N.3 1 noname -0.1165 8 C1 2.4575 -2.9127 0.6753 C.3 1 noname 0.0259 9 C2 3.4689 -2.0511 1.5001 C.3 1 noname -0.0237 10 C3 2.8491 -3.3374 -0.7880 C.3 1 noname -0.0237 11 C4 4.8336 -1.8611 0.8132 C.3 1 noname -0.0002 12 C5 3.6984 -2.2328 -1.4862 C.3 1 noname -0.0002 13 C6 6.1210 -2.0561 -1.2021 C.3 1 noname 0.0274 14 C7 7.3821 -1.2010 -0.8668 C.3 1 noname 0.1009 15 C8 0.3280 -2.6155 1.9253 C.2 1 noname 0.0085 16 C9 0.4415 -1.5570 0.0196 C.2 1 noname 0.1260 17 C10 -0.8933 -1.9571 1.6574 C.2 1 noname 0.0159 18 C11 8.0533 -1.6275 0.4835 C.3 1 noname 0.0815 19 C12 0.5290 -3.3507 3.1354 C.2 1 noname -0.0155 20 C13 -2.0048 -2.0185 2.5480 C.2 1 noname 0.0061 21 C14 9.5845 -0.9627 -1.8619 C.2 1 noname 0.0256 22 C15 10.1946 -1.1781 -0.5749 C.2 1 noname 0.0257 23 C16 -0.5693 -3.4073 4.0458 C.2 1 noname -0.0196 24 C17 -1.8111 -2.7610 3.7501 C.2 1 noname -0.0044 25 C18 10.3663 -0.6222 -3.0030 C.2 1 noname -0.0219 26 C19 11.6040 -1.0322 -0.4223 C.2 1 noname -0.0221 27 C20 11.7861 -0.5035 -2.8446 C.2 1 noname -0.0635 28 C21 12.3986 -0.7028 -1.5660 C.2 1 noname -0.0633 29 H1 2.4473 -3.8444 1.2410 H 1 noname 0.0477 30 H2 3.0289 -1.0762 1.7101 H 1 noname 0.0296 31 H3 3.6130 -2.4973 2.4842 H 1 noname 0.0296 32 H4 1.9443 -3.5207 -1.3675 H 1 noname 0.0296 33 H5 3.4772 -4.2247 -0.7086 H 1 noname 0.0296 34 H6 5.3778 -1.0538 1.3034 H 1 noname 0.0431 35 H7 5.3865 -2.7914 0.9434 H 1 noname 0.0431 36 H8 3.0397 -1.4456 -1.8531 H 1 noname 0.0431 37 H9 4.1350 -2.6812 -2.3786 H 1 noname 0.0431 38 H10 6.0473 -2.1869 -2.2817 H 1 noname 0.0458 39 H11 6.3198 -3.0565 -0.8177 H 1 noname 0.0458 40 H12 7.0454 -0.1604 -0.7983 H 1 noname 0.0646 41 H13 7.6273 -2.5733 0.8182 H 1 noname 0.0600 42 H14 7.7623 -0.8664 1.2076 H 1 noname 0.0600 43 H15 -1.4780 -0.7654 0.0730 H 1 noname 0.1385 44 H16 1.4153 -3.8129 3.3384 H 1 noname 0.0640 45 H17 -2.8896 -1.5570 2.3371 H 1 noname 0.0655 46 H18 -0.4669 -3.9177 4.9230 H 1 noname 0.0638 47 H19 9.9268 -0.4668 -3.9103 H 1 noname 0.0651 48 H20 12.0408 -1.1608 0.4904 H 1 noname 0.0651 49 H21 12.3663 -0.2745 -3.6516 H 1 noname 0.0623 50 H22 13.4097 -0.6093 -1.4695 H 1 noname 0.0623 @BOND 1 1 24 1 2 2 14 1 3 2 21 1 4 3 18 1 5 3 22 1 6 4 16 2 7 5 11 1 8 5 12 1 9 5 13 1 10 6 8 1 11 6 15 1 12 6 16 1 13 7 16 1 14 7 17 1 15 7 43 1 16 8 9 1 17 8 10 1 18 8 29 1 19 9 11 1 20 9 30 1 21 9 31 1 22 10 12 1 23 10 32 1 24 10 33 1 25 11 34 1 26 11 35 1 27 12 36 1 28 12 37 1 29 14 13 1 30 13 38 1 31 13 39 1 32 14 18 1 33 14 40 1 34 15 17 2 35 15 19 1 36 17 20 1 37 18 41 1 38 18 42 1 39 19 23 2 40 19 44 1 41 20 24 2 42 20 45 1 43 21 22 1 44 21 25 2 45 22 26 2 46 23 24 1 47 23 46 1 48 25 27 1 49 25 47 1 50 26 28 1 51 26 48 1 52 27 28 2 53 27 49 1 54 28 50 1 @SUBSTRUCTURE 1 noname 1