@MOLECULE DB07227 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.5199 -10.7991 4.3747 Cl 1 noname -0.0829 2 C1 4.8348 -9.2613 4.2669 C.2 1 noname -0.0051 3 C2 3.9950 -8.9048 3.1707 C.2 1 noname -0.0011 4 C3 5.0771 -8.2748 5.2699 C.2 1 noname -0.0273 5 C4 3.4011 -7.5914 3.0792 C.2 1 noname -0.0105 6 C5 4.4982 -6.9635 5.2322 C.2 1 noname -0.0436 7 N1 2.6304 -7.2395 1.9728 N.3 1 noname -0.1273 8 C6 3.6487 -6.6331 4.1411 C.2 1 noname -0.0312 9 C7 1.5702 -8.1662 1.5676 C.2 1 noname 0.1406 10 C8 2.9365 -5.9925 1.2529 C.3 1 noname 0.0237 11 O1 1.5386 -9.3500 1.9677 O.2 1 noname -0.2693 12 C9 0.5001 -7.5994 0.6229 C.3 1 noname 0.0734 13 C10 2.2540 -5.8520 -0.1333 C.3 1 noname 0.0128 14 N2 0.8393 -6.2948 -0.0436 N.3 1 noname -0.2879 15 C11 0.2960 -6.4765 -1.3999 C.3 1 noname 0.0389 16 C12 -1.1634 -6.1662 -1.5209 C.2 1 noname -0.0559 17 N3 -1.8894 -6.3835 -2.6388 N.3 1 noname -0.0352 18 C13 -1.9938 -5.5680 -0.5673 C.2 1 noname 0.0176 19 C14 -3.1400 -5.9570 -2.3765 C.2 1 noname -0.0454 20 C15 -1.4279 -6.9473 -3.8461 C.3 1 noname -0.0146 21 N4 -3.2046 -5.4542 -1.1239 N.2 1 noname -0.2389 22 C16 -1.6002 -8.3965 -3.8036 C.2 1 noname -0.0367 23 C17 -0.4956 -9.2315 -3.9247 C.2 1 noname -0.0452 24 C18 -2.8688 -8.9411 -3.6419 C.2 1 noname -0.0452 25 C19 -0.6596 -10.6112 -3.8843 C.2 1 noname -0.0160 26 C20 -3.0328 -10.3208 -3.6015 C.2 1 noname -0.0160 27 C21 -1.9282 -11.1559 -3.7227 C.2 1 noname -0.0129 28 C22 -2.0807 -12.4383 -3.6851 C.1 1 noname 0.0587 29 N5 -2.2162 -13.5778 -3.6516 N.1 1 noname -0.1842 30 H1 3.8049 -9.6451 2.3936 H 1 noname 0.0655 31 H2 5.7328 -8.5341 6.1011 H 1 noname 0.0638 32 H3 4.6997 -6.2335 6.0162 H 1 noname 0.0623 33 H4 3.1875 -5.6457 4.1187 H 1 noname 0.0639 34 H5 2.5258 -5.2042 1.8838 H 1 noname 0.0453 35 H6 4.0098 -6.0392 1.0685 H 1 noname 0.0453 36 H7 0.4125 -8.3178 -0.1922 H 1 noname 0.0527 37 H8 -0.3636 -7.3790 1.2503 H 1 noname 0.0527 38 H9 2.2205 -4.7897 -0.3754 H 1 noname 0.0444 39 H10 2.7440 -6.5504 -0.8116 H 1 noname 0.0444 40 H11 0.8130 -5.7446 -2.0204 H 1 noname 0.0495 41 H12 0.3973 -7.5406 -1.6132 H 1 noname 0.0495 42 H13 -1.7397 -5.2443 0.4420 H 1 noname 0.0856 43 H14 -3.9756 -6.0108 -3.0743 H 1 noname 0.1015 44 H15 -2.0821 -6.5645 -4.6294 H 1 noname 0.0523 45 H16 -0.3570 -6.7478 -3.8845 H 1 noname 0.0523 46 H17 0.4992 -8.8044 -4.0515 H 1 noname 0.0626 47 H18 -3.7350 -8.2863 -3.5469 H 1 noname 0.0626 48 H19 0.2065 -11.2661 -3.9793 H 1 noname 0.0636 49 H20 -4.0276 -10.7479 -3.4747 H 1 noname 0.0636 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 16 18 2 20 17 19 1 21 17 20 1 22 18 21 1 23 19 21 2 24 20 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 3 33 3 30 1 34 4 31 1 35 6 32 1 36 8 33 1 37 10 34 1 38 10 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 15 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 26 49 1 @SUBSTRUCTURE 1 noname 1