@MOLECULE DB00972 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.7836 -5.3840 -0.4150 Cl 1 noname -0.0846 2 C1 0.1330 -4.0171 -0.0442 C.2 1 noname -0.0125 3 C2 1.4442 -3.9164 -0.4946 C.2 1 noname -0.0254 4 C3 -0.4228 -2.9916 0.7118 C.2 1 noname -0.0254 5 C4 2.1994 -2.7902 -0.1891 C.2 1 noname -0.0450 6 C5 0.3324 -1.8654 1.0173 C.2 1 noname -0.0450 7 C6 1.6436 -1.7647 0.5669 C.2 1 noname -0.0482 8 C7 2.4369 -0.5818 0.8878 C.3 1 noname 0.0168 9 C8 1.7843 0.6046 0.3418 C.2 1 noname 0.0346 10 N1 1.5403 0.7644 -0.9987 N.2 1 noname -0.2574 11 C9 1.3520 1.6841 1.1561 C.2 1 noname 0.0132 12 N2 0.9730 1.8192 -1.5942 N.3 1 noname 0.0705 13 C10 0.7225 2.8387 0.5375 C.2 1 noname 0.0132 14 C11 1.5509 1.6588 2.5766 C.2 1 noname -0.0214 15 C12 0.5502 2.9099 -0.8669 C.2 1 noname 0.0632 16 C13 0.6629 1.8308 -3.0022 C.3 1 noname 0.0411 17 C14 0.2344 3.9198 1.3251 C.2 1 noname -0.0075 18 C15 1.0731 2.7542 3.3528 C.2 1 noname -0.0343 19 O1 0.0410 3.9101 -1.4171 O.2 1 noname -0.2817 20 C16 -0.5240 0.8939 -3.4109 C.3 1 noname -0.0222 21 C17 1.9012 1.7672 -3.9325 C.3 1 noname -0.0338 22 C18 0.4012 3.8523 2.7404 C.2 1 noname -0.0382 23 C19 -0.4044 -0.6490 -3.2808 C.3 1 noname -0.0005 24 C20 2.7464 0.4820 -3.8881 C.3 1 noname -0.0388 25 N3 0.9531 -1.2433 -3.1867 N.3 1 noname -0.3062 26 C21 1.9844 -0.8368 -4.1826 C.3 1 noname -0.0020 27 C22 0.8463 -2.7012 -3.1630 C.3 1 noname -0.0133 28 H1 1.8801 -4.7206 -1.0874 H 1 noname 0.0638 29 H2 -1.4510 -3.0706 1.0650 H 1 noname 0.0638 30 H3 3.2276 -2.7113 -0.5423 H 1 noname 0.0626 31 H4 -0.1035 -1.0613 1.6101 H 1 noname 0.0626 32 H5 2.4221 -0.4779 1.9727 H 1 noname 0.0382 33 H6 3.3865 -0.6880 0.3633 H 1 noname 0.0382 34 H7 2.0564 0.8216 3.0578 H 1 noname 0.0629 35 H8 0.2971 2.8552 -3.0718 H 1 noname 0.0493 36 H9 -0.2533 4.7752 0.8577 H 1 noname 0.0630 37 H10 1.2241 2.7521 4.4323 H 1 noname 0.0622 38 H11 -1.3275 1.1563 -2.7227 H 1 noname 0.0296 39 H12 -0.6467 1.0609 -4.4810 H 1 noname 0.0296 40 H13 1.5013 1.8063 -4.9458 H 1 noname 0.0284 41 H14 2.5669 2.5544 -3.5786 H 1 noname 0.0284 42 H15 0.0081 4.6543 3.3651 H 1 noname 0.0622 43 H16 -0.8685 -0.9036 -2.3280 H 1 noname 0.0431 44 H17 -0.8053 -1.0572 -4.2086 H 1 noname 0.0431 45 H18 3.4715 0.5875 -4.6951 H 1 noname 0.0280 46 H19 3.0876 0.3987 -2.8562 H 1 noname 0.0280 47 H20 1.4226 -0.6625 -5.1002 H 1 noname 0.0430 48 H21 2.7294 -1.6315 -4.1423 H 1 noname 0.0430 49 H22 0.8210 -3.0469 -2.1296 H 1 noname 0.0394 50 H23 -0.0684 -3.0068 -3.6709 H 1 noname 0.0394 51 H24 1.7068 -3.1368 -3.6709 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 11 14 1 15 12 15 1 16 16 12 1 17 13 17 1 18 13 15 1 19 14 18 2 20 15 19 2 21 16 20 1 22 16 21 1 23 17 22 2 24 18 22 1 25 20 23 1 26 21 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 25 26 1 31 3 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 8 32 1 36 8 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1