@MOLECULE 222666 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0649 0.8997 -1.8151 Cl 1 noname -0.0242 2 C1 2.0416 1.1675 -0.5009 C.2 1 noname 0.0821 3 N1 1.8382 0.1855 0.4343 N.2 1 noname -0.2225 4 C2 1.3799 2.4094 -0.3469 C.2 1 noname 0.0638 5 C3 1.0411 0.3205 1.5426 C.2 1 noname 0.0597 6 O1 1.5382 3.4130 -1.2359 O.3 1 noname -0.2533 7 C4 0.5400 2.5455 0.7921 C.2 1 noname 0.0761 8 N2 0.4279 1.5268 1.6817 N.2 1 noname -0.2270 9 C5 0.7995 -0.6991 2.5107 C.2 1 noname -0.0182 10 C6 0.5572 3.3005 -2.2564 C.3 1 noname 0.0426 11 N3 -0.2947 3.5858 1.0580 N.3 1 noname -0.0794 12 C7 -0.1283 -0.4154 3.5669 C.2 1 noname -0.0131 13 C8 1.4738 -1.9650 2.3902 C.2 1 noname -0.0131 14 C9 0.1705 4.7463 1.7954 C.3 1 noname 0.0282 15 C10 -1.6935 3.3658 0.7491 C.3 1 noname 0.0282 16 C11 -0.3850 -1.4129 4.5114 C.2 1 noname -0.0220 17 C12 1.2311 -2.9746 3.3496 C.2 1 noname -0.0220 18 C13 -0.8848 5.2520 2.8298 C.3 1 noname 0.0599 19 C14 -2.4834 3.4044 2.0891 C.3 1 noname 0.0599 20 C15 0.3105 -2.6831 4.3971 C.2 1 noname -0.0046 21 O2 -2.0043 4.3506 3.0965 O.3 1 noname -0.3786 22 N4 0.1897 -3.7305 5.2519 N.3 1 noname -0.1236 23 C16 -0.1215 -3.4454 6.5800 C.2 1 noname 0.1203 24 O3 -0.1810 -2.2403 6.9066 O.2 1 noname -0.2544 25 N5 -0.3756 -4.4006 7.5886 N.3 1 noname -0.1231 26 C17 -0.6802 -3.9691 8.8479 C.2 1 noname -0.0014 27 C18 -0.8758 -5.0611 9.7588 C.2 1 noname -0.0005 28 C19 -0.7998 -2.5656 9.2562 C.2 1 noname -0.0005 29 C20 -1.1974 -4.7165 11.1060 C.2 1 noname 0.0047 30 C21 -1.1189 -2.2645 10.5977 C.2 1 noname 0.0047 31 N6 -1.2883 -3.3673 11.3987 N.2 1 noname -0.2542 32 H1 0.3626 2.2473 -2.4588 H 1 noname 0.0535 33 H2 -0.3636 3.7839 -1.9301 H 1 noname 0.0535 34 H3 0.9196 3.7839 -3.1636 H 1 noname 0.0535 35 H4 -0.6326 0.5472 3.6509 H 1 noname 0.0630 36 H5 2.1681 -2.1591 1.5726 H 1 noname 0.0630 37 H6 1.0355 4.3919 2.3559 H 1 noname 0.0459 38 H7 0.2908 5.5251 1.0423 H 1 noname 0.0459 39 H8 -2.0046 4.2169 0.1433 H 1 noname 0.0459 40 H9 -1.7561 2.3561 0.3433 H 1 noname 0.0459 41 H10 -1.1008 -1.2077 5.3074 H 1 noname 0.0639 42 H11 1.7339 -3.9395 3.2843 H 1 noname 0.0639 43 H12 -0.3720 5.3268 3.7887 H 1 noname 0.0580 44 H13 -1.3540 6.1333 2.3925 H 1 noname 0.0580 45 H14 -3.4855 3.7593 1.8485 H 1 noname 0.0580 46 H15 -2.3484 2.4292 2.5571 H 1 noname 0.0580 47 H16 0.3244 -4.6738 4.9170 H 1 noname 0.1385 48 H17 -0.3393 -5.3939 7.4091 H 1 noname 0.1385 49 H18 -0.7847 -6.1003 9.4430 H 1 noname 0.0655 50 H19 -0.6506 -1.7415 8.5585 H 1 noname 0.0655 51 H20 -1.3678 -5.4590 11.8856 H 1 noname 0.0839 52 H21 -1.2269 -1.2523 10.9875 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 10 32 1 36 10 33 1 37 10 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 22 47 1 51 25 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1