@MOLECULE DB04642 52 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8107 -0.6933 1.8252 Cl 1 noname -0.0673 2 C1 -0.2890 0.2150 0.5027 C.2 1 noname 0.0306 3 C2 0.3173 -0.4154 -0.5776 C.2 1 noname 0.0591 4 C3 -0.4654 1.5937 0.4935 C.2 1 noname 0.0066 5 O1 0.4886 -1.7545 -0.5686 O.3 1 noname -0.2597 6 C4 0.7471 0.3330 -1.6672 C.2 1 noname 0.0306 7 C5 -0.0355 2.3421 -0.5961 C.2 1 noname -0.0153 8 C6 -0.6479 -2.3809 -1.1453 C.3 1 noname 0.0535 9 Cl2 1.4829 -0.4321 -2.9784 Cl 1 noname -0.0673 10 C7 0.5708 1.7117 -1.6765 C.2 1 noname 0.0066 11 N1 -0.2055 3.6712 -0.6050 N.3 1 noname -0.1328 12 C8 -0.4537 -3.8985 -1.1351 C.3 1 noname -0.0291 13 C9 -0.2045 4.3546 0.5476 C.2 1 noname 0.0787 14 C10 -1.6782 -4.5735 -1.7565 C.3 1 noname -0.0511 15 O2 -0.0449 3.7521 1.6312 O.2 1 noname -0.2672 16 N2 -0.3745 5.6837 0.5387 N.3 1 noname 0.0895 17 C11 -1.4840 -6.0911 -1.7463 C.3 1 noname -0.0527 18 C12 -0.3735 6.3670 1.6914 C.2 1 noname 0.0616 19 C13 -2.7085 -6.7660 -2.3676 C.3 1 noname -0.0439 20 O3 -0.2139 5.7646 2.7750 O.2 1 noname -0.2867 21 C14 -0.5499 7.7458 1.6821 C.2 1 noname 0.0191 22 C15 -2.5143 -8.2836 -2.3575 C.3 1 noname 0.0335 23 C16 -0.5488 8.4546 2.8778 C.2 1 noname 0.0278 24 C17 -0.7273 8.4157 0.4772 C.2 1 noname -0.0081 25 C18 -3.6827 -8.9277 -2.9504 C.2 1 noname 0.1348 26 Cl3 -0.3335 7.6416 4.3402 Cl 1 noname -0.0724 27 C19 -0.7252 9.8333 2.8686 C.2 1 noname -0.0150 28 C20 -0.9037 9.7944 0.4680 C.2 1 noname -0.0453 29 O4 -3.7309 -10.1735 -3.0411 O.2 1 noname -0.2559 30 O5 -4.7111 -8.1778 -3.4006 O.3 1 noname -0.2189 31 C21 -0.9026 10.5032 1.6636 C.2 1 noname -0.0347 32 H1 -0.9408 2.0880 1.3407 H 1 noname 0.0656 33 H2 -1.4793 -2.1424 -0.4820 H 1 noname 0.0571 34 H3 -0.6668 -2.0499 -2.1837 H 1 noname 0.0571 35 H4 0.9079 2.2985 -2.5309 H 1 noname 0.0656 36 H5 -0.3344 4.1580 -1.4806 H 1 noname 0.1385 37 H6 0.3901 -4.1122 -1.7911 H 1 noname 0.0290 38 H7 -0.4224 -4.2047 -0.0895 H 1 noname 0.0290 39 H8 -2.5220 -4.3598 -1.1005 H 1 noname 0.0267 40 H9 -1.7095 -4.2673 -2.8021 H 1 noname 0.0267 41 H10 -0.5034 6.1705 -0.3368 H 1 noname 0.1418 42 H11 -0.6402 -6.3047 -2.4023 H 1 noname 0.0267 43 H12 -1.4527 -6.3973 -0.7007 H 1 noname 0.0267 44 H13 -3.5523 -6.5523 -1.7116 H 1 noname 0.0272 45 H14 -2.7398 -6.4598 -3.4133 H 1 noname 0.0272 46 H15 -1.6781 -8.5130 -3.0180 H 1 noname 0.0372 47 H16 -2.4906 -8.6055 -1.3163 H 1 noname 0.0372 48 H17 -0.7281 7.8598 -0.4604 H 1 noname 0.0631 49 H18 -0.7243 10.3892 3.8062 H 1 noname 0.0638 50 H19 -1.0428 10.3197 -0.4769 H 1 noname 0.0622 51 H20 -5.1987 -7.8222 -2.6541 H 1 noname 0.2213 52 H21 -1.0409 11.5844 1.6564 H 1 noname 0.0623 @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 1 8 6 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 16 18 1 19 17 19 1 20 18 20 2 21 18 21 1 22 19 22 1 23 21 23 2 24 21 24 1 25 22 25 1 26 23 26 1 27 23 27 1 28 24 28 2 29 25 29 2 30 25 30 1 31 27 31 2 32 28 31 1 33 4 32 1 34 8 33 1 35 8 34 1 36 10 35 1 37 11 36 1 38 12 37 1 39 12 38 1 40 14 39 1 41 14 40 1 42 16 41 1 43 17 42 1 44 17 43 1 45 19 44 1 46 19 45 1 47 22 46 1 48 22 47 1 49 24 48 1 50 27 49 1 51 28 50 1 52 30 51 1 53 31 52 1 @SUBSTRUCTURE 1 noname 1