@MOLECULE DB07255 50 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.0248 2.4270 2.9552 Cl 1 noname -0.0808 2 C1 -1.3998 2.2871 2.5243 C.2 1 noname -0.0148 3 C2 -0.8320 3.1860 1.5764 C.2 1 noname 0.0402 4 C3 -0.5938 1.2730 3.1052 C.2 1 noname -0.0285 5 N1 -1.6453 3.9073 0.7746 N.3 1 noname 0.0228 6 C4 0.5542 3.1035 1.2743 C.2 1 noname 0.0363 7 C5 0.7796 1.1553 2.7504 C.2 1 noname -0.0314 8 C6 -2.1537 3.3766 -0.3818 C.2 1 noname 0.0397 9 O1 1.2551 3.8758 0.4246 O.3 1 noname -0.2408 10 C7 1.3348 2.0912 1.8351 C.2 1 noname 0.0316 11 N2 -3.0490 4.1584 -1.0473 N.2 1 noname -0.2312 12 C8 -1.7833 2.0943 -0.9069 C.2 1 noname -0.0238 13 C9 2.4711 3.1145 0.3286 C.3 1 noname 0.1588 14 O2 2.6019 2.1526 1.3935 O.3 1 noname -0.2447 15 C10 -3.5789 3.7113 -2.2153 C.2 1 noname 0.0845 16 C11 -2.4193 1.6417 -2.0730 C.2 1 noname 0.0084 17 N3 -3.3030 2.4693 -2.6886 N.2 1 noname -0.2562 18 N4 -4.0815 4.5791 -3.0546 N.3 1 noname 0.0307 19 C12 -3.2457 5.2194 -3.9138 C.2 1 noname -0.0333 20 C13 -3.9904 6.0580 -4.7423 C.2 1 noname -0.0620 21 C14 -1.8029 5.1498 -4.0313 C.2 1 noname -0.0851 22 C15 -3.3181 6.8954 -5.6760 C.2 1 noname -0.0347 23 C16 -1.0881 5.9608 -4.9638 C.2 1 noname -0.0650 24 N5 -4.0700 7.7171 -6.4740 N.3 1 noname -0.1316 25 C17 -1.8758 6.8331 -5.7585 C.2 1 noname -0.0861 26 C18 -3.9875 7.5809 -7.9212 C.3 1 noname 0.0267 27 C19 -5.0699 8.6061 -5.9009 C.3 1 noname 0.0267 28 C20 -5.3602 7.8251 -8.6478 C.3 1 noname 0.0599 29 C21 -6.4606 8.0638 -6.3827 C.3 1 noname 0.0599 30 O3 -6.5447 7.6867 -7.7930 O.3 1 noname -0.3786 31 H1 -1.0311 0.5823 3.8262 H 1 noname 0.0639 32 H2 -1.8757 4.8534 1.0427 H 1 noname 0.1358 33 H3 1.3959 0.3615 3.1726 H 1 noname 0.0651 34 H4 -1.0285 1.4720 -0.4261 H 1 noname 0.0672 35 H5 2.3954 2.5385 -0.5937 H 1 noname 0.0892 36 H6 3.2854 3.8270 0.4609 H 1 noname 0.0892 37 H7 -2.2284 0.6558 -2.4969 H 1 noname 0.0841 38 H8 -5.0771 4.7484 -3.0397 H 1 noname 0.1373 39 H9 -5.0775 6.0590 -4.6617 H 1 noname 0.0656 40 H10 -1.2375 4.4659 -3.3983 H 1 noname 0.0639 41 H11 -0.0036 5.9164 -5.0633 H 1 noname 0.0623 42 H12 -1.3518 7.4816 -6.4606 H 1 noname 0.0639 43 H13 -3.3089 8.3754 -8.2315 H 1 noname 0.0458 44 H14 -3.7151 6.5378 -8.0817 H 1 noname 0.0458 45 H15 -5.0035 8.4844 -4.8198 H 1 noname 0.0458 46 H16 -4.9024 9.5849 -6.3504 H 1 noname 0.0458 47 H17 -5.3741 8.8700 -8.9578 H 1 noname 0.0579 48 H18 -5.4717 7.0348 -9.3901 H 1 noname 0.0579 49 H19 -6.6357 7.1292 -5.8497 H 1 noname 0.0579 50 H20 -7.1693 8.8864 -6.2876 H 1 noname 0.0579 @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 10 1 11 8 11 2 12 8 12 1 13 9 13 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 14 1 18 15 17 2 19 15 18 1 20 16 17 1 21 18 19 1 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 1 27 22 25 2 28 23 25 1 29 24 26 1 30 24 27 1 31 26 28 1 32 27 29 1 33 28 30 1 34 29 30 1 35 4 31 1 36 5 32 1 37 7 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 16 37 1 42 18 38 1 43 20 39 1 44 21 40 1 45 23 41 1 46 25 42 1 47 26 43 1 48 26 44 1 49 27 45 1 50 27 46 1 51 28 47 1 52 28 48 1 53 29 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1