@MOLECULE DB07379 54 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3162 -4.4582 -2.3371 Cl 1 noname -0.0830 2 C1 2.4846 -3.1195 -1.7352 C.2 1 noname -0.0186 3 C2 1.2956 -3.2960 -1.0372 C.2 1 noname -0.0566 4 C3 2.9885 -1.8399 -1.9373 C.2 1 noname -0.0586 5 C4 0.6104 -2.1929 -0.5414 C.2 1 noname -0.0253 6 C5 2.3033 -0.7368 -1.4415 C.2 1 noname -0.0282 7 N1 -0.5358 -2.3631 0.1315 N.3 1 noname 0.0160 8 C6 1.1143 -0.9133 -0.7435 C.2 1 noname -0.0635 9 N2 2.7891 0.4968 -1.6363 N.3 1 noname -0.1537 10 C7 -1.0130 -1.1695 0.5100 C.2 1 noname 0.0709 11 N3 -1.8658 -0.4538 -0.2863 N.2 1 noname -0.2641 12 C8 -0.6586 -0.5897 1.7523 C.2 1 noname -0.0167 13 C9 -2.4024 0.7683 0.0572 C.2 1 noname 0.0815 14 N4 0.0839 -1.0375 2.7732 N.2 1 noname -0.2274 15 C10 -1.1731 0.6651 2.0826 C.2 1 noname 0.1225 16 N5 -2.0393 1.3341 1.2536 N.2 1 noname -0.2531 17 N6 -3.2616 1.3915 -0.7607 N.3 1 noname -0.0658 18 C11 0.0729 -0.0529 3.6987 C.2 1 noname -0.0429 19 N7 -0.6649 1.0019 3.2843 N.3 1 noname 0.0208 20 C12 -2.5474 2.2244 -1.6463 C.3 1 noname 0.0397 21 C13 -0.8634 2.2155 3.9741 C.3 1 noname -0.0370 22 C14 -3.5283 2.9361 -2.5802 C.3 1 noname -0.0289 23 C15 -1.5788 1.3772 -2.4739 C.3 1 noname 0.0592 24 C16 0.2265 3.2126 3.5759 C.3 1 noname -0.0463 25 C17 -2.2354 2.7886 3.6134 C.3 1 noname -0.0463 26 C18 -4.4970 3.7833 -1.7526 C.3 1 noname -0.0612 27 C19 -2.7533 3.8398 -3.5411 C.3 1 noname -0.0612 28 O1 -2.3095 0.4126 -3.2168 O.3 1 noname -0.3946 29 H1 0.9005 -4.2994 -0.8788 H 1 noname 0.0655 30 H2 3.9209 -1.7015 -2.4847 H 1 noname 0.0654 31 H3 -0.9725 -3.2533 0.3237 H 1 noname 0.1358 32 H4 0.5770 -0.0483 -0.3546 H 1 noname 0.0656 33 H5 3.7860 0.6412 -1.7097 H 1 noname 0.1242 34 H6 2.1583 1.2821 -1.7097 H 1 noname 0.1242 35 H7 -4.2619 1.2583 -0.7176 H 1 noname 0.1316 36 H8 0.5921 -0.1031 4.6558 H 1 noname 0.1016 37 H9 -2.0173 2.9308 -1.0074 H 1 noname 0.0496 38 H10 -0.8025 1.9554 5.0309 H 1 noname 0.0504 39 H11 -4.0893 2.1957 -3.1504 H 1 noname 0.0314 40 H12 -1.1135 2.0250 -3.2168 H 1 noname 0.0580 41 H13 -0.9579 0.8044 -1.7850 H 1 noname 0.0580 42 H14 0.6827 3.6300 4.4736 H 1 noname 0.0249 43 H15 0.9874 2.7025 2.9852 H 1 noname 0.0249 44 H16 -0.2141 4.0158 2.9852 H 1 noname 0.0249 45 H17 -2.7848 3.0181 4.5264 H 1 noname 0.0249 46 H18 -2.1064 3.6992 3.0284 H 1 noname 0.0249 47 H19 -2.7925 2.0568 3.0284 H 1 noname 0.0249 48 H20 -4.3086 3.6185 -0.6917 H 1 noname 0.0234 49 H21 -4.3502 4.8374 -1.9882 H 1 noname 0.0234 50 H22 -5.5221 3.4976 -1.9882 H 1 noname 0.0234 51 H23 -2.1491 4.5444 -2.9697 H 1 noname 0.0234 52 H24 -2.1038 3.2301 -4.1692 H 1 noname 0.0234 53 H25 -3.4549 4.3888 -4.1692 H 1 noname 0.0234 54 H26 -2.7602 -0.1822 -2.6129 H 1 noname 0.2100 @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 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 13 17 1 18 14 18 2 19 15 19 1 20 15 16 1 21 20 17 1 22 18 19 1 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 3 29 1 32 4 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 17 35 1 38 18 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 56 28 54 1 @SUBSTRUCTURE 1 noname 1