@MOLECULE DB01233 42 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8841 -1.1728 -0.0813 Cl 1 noname -0.0837 2 C1 0.0287 0.2387 0.0620 C.2 1 noname -0.0246 3 C2 1.4141 0.1649 0.1474 C.2 1 noname 0.0212 4 C3 -0.6047 1.4756 0.0946 C.2 1 noname 0.0197 5 N1 2.0247 -1.0275 0.1160 N.3 1 noname -0.1414 6 C4 2.1661 1.3279 0.2654 C.2 1 noname -0.0180 7 C5 0.1473 2.6386 0.2126 C.2 1 noname -0.0105 8 C6 1.5327 2.5648 0.2980 C.2 1 noname 0.0389 9 C7 -0.4860 3.8755 0.2452 C.2 1 noname 0.0168 10 O1 2.2631 3.6943 0.4127 O.3 1 noname -0.2685 11 O2 -1.5682 4.0397 -0.3585 O.2 1 noname -0.2940 12 N2 0.0634 4.8919 0.9239 N.3 1 noname -0.0752 13 C8 2.6057 4.1698 -0.8807 C.3 1 noname 0.0423 14 C9 -0.5791 6.1466 0.9569 C.3 1 noname 0.0158 15 C10 0.2510 7.1228 1.7930 C.3 1 noname 0.0112 16 N3 -0.4151 8.4237 1.8273 N.3 1 noname -0.3025 17 C11 0.3781 9.3565 2.6261 C.3 1 noname -0.0046 18 C12 -0.5482 8.9392 0.4656 C.3 1 noname -0.0046 19 C13 0.5173 8.8171 4.0511 C.3 1 noname -0.0524 20 C14 -1.2453 10.3006 0.5015 C.3 1 noname -0.0524 21 H1 -1.6911 1.5335 0.0276 H 1 noname 0.0647 22 H2 1.4762 -1.8756 0.1041 H 1 noname 0.1243 23 H3 3.0333 -1.0782 0.1041 H 1 noname 0.1243 24 H4 3.2525 1.2700 0.3324 H 1 noname 0.0667 25 H5 0.9381 4.7171 1.3976 H 1 noname 0.1313 26 H6 2.7814 3.3231 -1.5443 H 1 noname 0.0535 27 H7 1.7890 4.7756 -1.2732 H 1 noname 0.0535 28 H8 3.5096 4.7756 -0.8175 H 1 noname 0.0535 29 H9 -0.5793 6.4979 -0.0749 H 1 noname 0.0446 30 H10 -1.5229 5.9738 1.4740 H 1 noname 0.0446 31 H11 0.2510 6.7583 2.8202 H 1 noname 0.0443 32 H12 1.1947 7.2824 1.2713 H 1 noname 0.0443 33 H13 1.3721 9.3646 2.1790 H 1 noname 0.0427 34 H14 -0.2035 10.2769 2.6783 H 1 noname 0.0427 35 H15 0.4678 9.0994 0.1047 H 1 noname 0.0427 36 H16 -1.2083 8.2453 -0.0549 H 1 noname 0.0427 37 H17 0.5151 7.7273 4.0289 H 1 noname 0.0243 38 H18 1.4537 9.1698 4.4832 H 1 noname 0.0243 39 H19 -0.3178 9.1698 4.6563 H 1 noname 0.0243 40 H20 -1.3999 10.6025 1.5374 H 1 noname 0.0243 41 H21 -0.6242 11.0403 -0.0037 H 1 noname 0.0243 42 H22 -2.2085 10.2290 -0.0037 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 20 42 1 @SUBSTRUCTURE 1 noname 1