@MOLECULE 66586339 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 13.0645 -0.3604 4.1926 Cl 1 noname -0.0846 2 O1 4.9740 2.3699 0.4493 O.2 1 noname -0.2817 3 N1 8.3096 0.3407 4.0460 N.3 1 noname -0.3062 4 N2 6.1171 0.7429 1.5981 N.3 1 noname 0.0705 5 N3 6.9997 -0.2591 1.5714 N.2 1 noname -0.2574 6 C1 5.5567 1.1426 2.8905 C.3 1 noname 0.0411 7 C2 5.1242 0.0161 3.8717 C.3 1 noname -0.0338 8 C3 6.4571 2.1468 3.6731 C.3 1 noname -0.0222 9 C4 6.1691 -1.0451 4.3216 C.3 1 noname -0.0388 10 C5 7.9232 1.7654 4.0412 C.3 1 noname -0.0005 11 C6 7.4996 -0.5379 4.9248 C.3 1 noname -0.0020 12 C7 5.7854 1.4191 0.4454 C.2 1 noname 0.0632 13 C8 9.7218 0.2199 4.4044 C.3 1 noname -0.0133 14 C9 6.4157 0.9770 -0.7486 C.2 1 noname 0.0132 15 C10 7.6575 -0.7769 0.5020 C.2 1 noname 0.0346 16 C11 7.3390 -0.1424 -0.7052 C.2 1 noname 0.0132 17 C12 8.6029 -1.8850 0.6011 C.3 1 noname 0.0168 18 C13 6.1116 1.6333 -1.9653 C.2 1 noname -0.0075 19 C14 7.9491 -0.6324 -1.8976 C.2 1 noname -0.0214 20 C15 9.7019 -1.5094 1.4858 C.2 1 noname -0.0482 21 C16 6.7238 1.1324 -3.1504 C.2 1 noname -0.0382 22 C17 7.6218 0.0228 -3.1144 C.2 1 noname -0.0343 23 C18 9.9504 -2.2474 2.6372 C.2 1 noname -0.0450 24 C19 10.4997 -0.4140 1.1766 C.2 1 noname -0.0450 25 C20 10.9968 -1.8898 3.4795 C.2 1 noname -0.0254 26 C21 11.5461 -0.0564 2.0189 C.2 1 noname -0.0254 27 C22 11.7946 -0.7944 3.1704 C.2 1 noname -0.0125 28 H1 4.5943 1.6854 2.7046 H 1 noname 0.0493 29 H2 4.2405 -0.4874 3.4799 H 1 noname 0.0284 30 H3 4.7998 0.5482 4.7660 H 1 noname 0.0284 31 H4 5.9335 2.4830 4.5681 H 1 noname 0.0296 32 H5 6.5661 3.0290 3.0423 H 1 noname 0.0296 33 H6 5.7007 -1.7459 5.0126 H 1 noname 0.0280 34 H7 6.4450 -1.5682 3.4060 H 1 noname 0.0280 35 H8 8.1868 2.2166 4.9979 H 1 noname 0.0431 36 H9 8.5945 2.2294 3.3186 H 1 noname 0.0431 37 H10 7.2999 -0.0257 5.8660 H 1 noname 0.0430 38 H11 8.1018 -1.4146 5.1632 H 1 noname 0.0430 39 H12 10.0071 -0.8321 4.4080 H 1 noname 0.0394 40 H13 9.8825 0.6433 5.3959 H 1 noname 0.0394 41 H14 10.3287 0.7585 3.6766 H 1 noname 0.0394 42 H15 8.0949 -2.7610 1.0043 H 1 noname 0.0382 43 H16 8.9962 -2.1166 -0.3888 H 1 noname 0.0382 44 H17 5.4792 2.4331 -1.9926 H 1 noname 0.0630 45 H18 8.5946 -1.4219 -1.8773 H 1 noname 0.0629 46 H19 6.5158 1.5764 -4.0448 H 1 noname 0.0622 47 H20 8.0389 -0.3075 -3.9847 H 1 noname 0.0622 48 H21 9.3650 -3.0512 2.8640 H 1 noname 0.0626 49 H22 10.3174 0.1275 0.3317 H 1 noname 0.0626 50 H23 11.1792 -2.4313 4.3244 H 1 noname 0.0638 51 H24 12.1315 0.7474 1.7921 H 1 noname 0.0638 @BOND 1 1 27 1 2 2 12 2 3 3 10 1 4 3 11 1 5 3 13 1 6 4 5 1 7 6 4 1 8 4 12 1 9 5 15 2 10 6 7 1 11 6 8 1 12 6 28 1 13 7 9 1 14 7 29 1 15 7 30 1 16 8 10 1 17 8 31 1 18 8 32 1 19 9 11 1 20 9 33 1 21 9 34 1 22 10 35 1 23 10 36 1 24 11 37 1 25 11 38 1 26 12 14 1 27 13 39 1 28 13 40 1 29 13 41 1 30 14 16 1 31 14 18 2 32 15 16 1 33 15 17 1 34 16 19 2 35 17 20 1 36 17 42 1 37 17 43 1 38 18 21 1 39 18 44 1 40 19 22 1 41 19 45 1 42 20 23 2 43 20 24 1 44 21 22 2 45 21 46 1 46 22 47 1 47 23 25 1 48 23 48 1 49 24 26 2 50 24 49 1 51 25 27 2 52 25 50 1 53 26 27 1 54 26 51 1 @SUBSTRUCTURE 1 noname 1