@MOLECULE DB02733 55 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3199 -4.4416 -2.3570 Cl 1 noname -0.0694 2 C1 2.4888 -3.1049 -1.7500 C.2 1 noname 0.0372 3 C2 2.9944 -1.8249 -1.9449 C.2 1 noname 0.0027 4 C3 1.2985 -3.2836 -1.0548 C.2 1 noname -0.0085 5 C4 4.1848 -1.6462 -2.6401 C.2 1 noname 0.0869 6 C5 2.3096 -0.7235 -1.4447 C.2 1 noname 0.0025 7 C6 0.6137 -2.1823 -0.5547 C.2 1 noname 0.0030 8 O1 4.6394 -0.4951 -2.8154 O.2 1 noname -0.2585 9 O2 4.8498 -2.7158 -3.1258 O.3 1 noname -0.2182 10 C7 1.1192 -0.9022 -0.7496 C.2 1 noname -0.0376 11 N1 -0.5339 -2.3545 0.1155 N.3 1 noname 0.0191 12 C8 -1.0104 -1.1623 0.4990 C.2 1 noname 0.0709 13 N2 -1.8612 -0.4417 -0.2951 N.2 1 noname -0.2640 14 C9 -0.6575 -0.5890 1.7448 C.2 1 noname -0.0166 15 C10 -2.3971 0.7792 0.0535 C.2 1 noname 0.0815 16 N3 0.0829 -1.0426 2.7647 N.2 1 noname -0.2274 17 C11 -1.1712 0.6647 2.0804 C.2 1 noname 0.1225 18 N4 -2.0353 1.3387 1.2533 N.2 1 noname -0.2530 19 N5 -3.2542 1.4074 -0.7627 N.3 1 noname -0.0658 20 C12 0.0714 -0.0626 3.6950 C.2 1 noname -0.0429 21 N6 -0.6646 0.9950 3.2846 N.3 1 noname 0.0208 22 C13 -2.5376 2.2439 -1.6430 C.3 1 noname 0.0397 23 C14 -0.8630 2.2054 3.9801 C.3 1 noname -0.0370 24 C15 -3.5163 2.9612 -2.5750 C.3 1 noname -0.0289 25 C16 -1.5685 1.3997 -2.4731 C.3 1 noname 0.0592 26 C17 0.2287 3.2033 3.5886 C.3 1 noname -0.0463 27 C18 -2.2338 2.7817 3.6199 C.3 1 noname -0.0463 28 C19 -4.4853 3.8054 -1.7448 C.3 1 noname -0.0612 29 C20 -2.7387 3.8688 -3.5302 C.3 1 noname -0.0612 30 O3 -2.2991 0.4396 -3.2220 O.3 1 noname -0.3946 31 H1 0.9020 -4.2874 -0.9020 H 1 noname 0.0655 32 H2 2.7060 0.2802 -1.5976 H 1 noname 0.0632 33 H3 5.1795 -3.2460 -2.3965 H 1 noname 0.2216 34 H4 0.5822 -0.0386 -0.3574 H 1 noname 0.0639 35 H5 -0.9718 -3.2452 0.3025 H 1 noname 0.1358 36 H6 -4.2547 1.2750 -0.7220 H 1 noname 0.1316 37 H7 0.5889 -0.1181 4.6527 H 1 noname 0.1016 38 H8 -2.0079 2.9465 -0.9998 H 1 noname 0.0496 39 H9 -0.8041 1.9400 5.0356 H 1 noname 0.0504 40 H10 -4.0771 2.2242 -3.1498 H 1 noname 0.0314 41 H11 -1.1014 2.0507 -3.2121 H 1 noname 0.0580 42 H12 -0.9494 0.8228 -1.7861 H 1 noname 0.0580 43 H13 0.6820 3.6177 4.4891 H 1 noname 0.0249 44 H14 0.9913 2.6947 2.9989 H 1 noname 0.0249 45 H15 -0.2096 4.0085 2.9989 H 1 noname 0.0249 46 H16 -2.7823 3.0124 4.5332 H 1 noname 0.0249 47 H17 -2.1029 3.6921 3.0350 H 1 noname 0.0249 48 H18 -2.7928 2.0513 3.0350 H 1 noname 0.0249 49 H19 -4.2950 3.6396 -0.6844 H 1 noname 0.0234 50 H20 -4.3411 4.8600 -1.9793 H 1 noname 0.0234 51 H21 -5.5103 3.5179 -1.9793 H 1 noname 0.0234 52 H22 -2.1366 4.5716 -2.9542 H 1 noname 0.0234 53 H23 -2.0869 3.2617 -4.1584 H 1 noname 0.0234 54 H24 -3.4386 4.4198 -4.1584 H 1 noname 0.0234 55 H25 -2.7528 -0.1567 -2.6218 H 1 noname 0.2100 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 15 19 1 20 16 20 2 21 17 21 1 22 17 18 1 23 22 19 1 24 20 21 1 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 4 31 1 34 6 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 19 36 1 39 20 37 1 40 22 38 1 41 23 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 51 28 49 1 52 28 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 29 54 1 57 30 55 1 @SUBSTRUCTURE 1 noname 1