@MOLECULE 50422610 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.0343 -2.6619 -3.8807 Cl 1 noname -0.0816 2 C1 -3.7628 -1.1534 -4.0804 C.2 1 noname -0.0044 3 C2 -3.0807 0.0015 -3.7158 C.2 1 noname -0.0149 4 C3 -5.0451 -1.0655 -4.6097 C.2 1 noname -0.0254 5 C4 -3.6810 1.2444 -3.8804 C.2 1 noname -0.0427 6 C5 -1.7339 -0.0908 -3.1599 C.3 1 noname 0.0281 7 C6 -5.6453 0.1774 -4.7742 C.2 1 noname -0.0510 8 C7 -4.9633 1.3323 -4.4096 C.2 1 noname -0.0559 9 N1 -1.7203 0.4681 -1.8655 N.3 1 noname -0.0887 10 C8 -0.4841 0.3833 -1.3553 C.2 1 noname 0.0797 11 N2 0.6462 0.9255 -1.8556 N.2 1 noname -0.3697 12 C9 -0.0941 -0.2814 -0.1990 C.2 1 noname 0.0705 13 N3 1.6897 0.6277 -1.1334 N.3 1 noname -0.0650 14 C10 -0.8789 -0.8776 0.8330 C.2 1 noname 0.1171 15 C11 1.2917 -0.1030 -0.0797 C.2 1 noname -0.0246 16 O1 -2.2059 -1.0821 0.6922 O.3 1 noname -0.1838 17 C12 -0.1795 -1.2465 2.0257 C.2 1 noname 0.0795 18 C13 2.0156 -0.4973 1.0887 C.2 1 noname -0.0134 19 C14 -2.4187 -2.3020 0.1544 C.2 1 noname 0.0036 20 N4 -0.8450 -1.7666 3.0205 N.2 1 noname -0.0020 21 C15 1.2393 -1.0570 2.1526 C.2 1 noname 0.0437 22 C16 -3.7161 -2.7387 -0.0861 C.2 1 noname -0.0232 23 C17 -1.3403 -3.1212 -0.1587 C.2 1 noname -0.0232 24 O2 -1.9598 -1.4745 3.1916 O.2 1 noname -0.1418 25 O3 -0.2798 -2.5880 3.7990 O.3 1 noname -0.1418 26 C18 -3.9352 -3.9947 -0.6398 C.2 1 noname -0.0505 27 C19 -1.5593 -4.3771 -0.7124 C.2 1 noname -0.0505 28 C20 -2.8568 -4.8139 -0.9529 C.2 1 noname -0.0673 29 H1 -5.5800 -1.9712 -4.8956 H 1 noname 0.0638 30 H2 -3.1461 2.1501 -3.5944 H 1 noname 0.0626 31 H3 -1.5047 -1.1492 -3.0360 H 1 noname 0.0483 32 H4 -1.0862 0.5393 -3.7695 H 1 noname 0.0483 33 H5 -6.6509 0.2463 -5.1892 H 1 noname 0.0623 34 H6 -5.4340 2.3069 -4.5386 H 1 noname 0.0622 35 H7 -2.4975 0.8773 -1.3669 H 1 noname 0.1300 36 H8 2.6344 0.9114 -1.3506 H 1 noname 0.1755 37 H9 3.0965 -0.3781 1.1640 H 1 noname 0.0643 38 H10 1.7385 -1.3448 3.0778 H 1 noname 0.0648 39 H11 -4.5618 -2.0964 0.1595 H 1 noname 0.0650 40 H12 -0.3228 -2.7786 0.0299 H 1 noname 0.0650 41 H13 -4.9527 -4.3373 -0.8284 H 1 noname 0.0623 42 H14 -0.7137 -5.0195 -0.9580 H 1 noname 0.0623 43 H15 -3.0286 -5.7989 -1.3871 H 1 noname 0.0622 @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 5 8 2 8 6 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 1 21 17 20 1 22 17 21 2 23 18 21 1 24 19 22 2 25 19 23 1 26 20 24 2 27 20 25 1 28 22 26 1 29 23 27 2 30 26 28 2 31 27 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 13 36 1 40 18 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 26 41 1 45 27 42 1 46 28 43 1 @SUBSTRUCTURE 1 noname 1