@MOLECULE 50365509 63 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.1281 1.3287 3.2754 Cl 1 noname -0.0579 2 C1 1.0870 0.4837 2.1742 C.2 1 noname -0.0347 3 N1 0.5462 -0.1089 1.0727 N.3 1 noname -0.0694 4 C2 2.4954 0.3614 2.3593 C.2 1 noname 0.0587 5 C3 1.2753 -0.7801 0.1437 C.2 1 noname -0.0297 6 C4 -0.7498 -0.1950 0.7557 C.2 1 noname -0.0541 7 N2 3.1688 -0.3264 1.3884 N.2 1 noname -0.2002 8 C5 3.2834 0.8558 3.4629 C.2 1 noname 0.0026 9 N3 0.4814 -1.3061 -0.7892 N.2 1 noname -0.2029 10 C6 2.6650 -0.9150 0.2830 C.2 1 noname 0.0802 11 C7 -0.7559 -0.9667 -0.4089 C.2 1 noname 0.0313 12 C8 4.7094 0.6511 3.5900 C.2 1 noname 0.0212 13 C9 2.6753 1.6023 4.5288 C.2 1 noname -0.0209 14 N4 3.4977 -1.6601 -0.4772 N.3 1 noname -0.0777 15 C10 -1.9325 -1.2284 -1.2503 C.3 1 noname 0.0422 16 C11 5.4397 1.1579 4.6755 C.2 1 noname -0.0497 17 C12 5.6801 0.0017 2.8201 C.2 1 noname 0.0330 18 C13 3.4128 2.1152 5.6294 C.2 1 noname -0.0392 19 C14 4.1345 -1.0754 -1.6386 C.3 1 noname 0.0282 20 C15 3.8603 -2.9457 0.0718 C.3 1 noname 0.0282 21 N5 -1.8095 -0.5065 -2.5213 N.3 1 noname -0.2947 22 N6 6.7329 0.8299 4.5429 N.3 1 noname -0.0151 23 C16 4.8118 1.8946 5.7070 C.2 1 noname -0.0229 24 N7 6.8630 0.1487 3.4469 N.2 1 noname -0.2940 25 C17 5.6028 -1.5851 -1.8162 C.3 1 noname 0.0599 26 C18 5.4015 -2.9505 0.3159 C.3 1 noname 0.0599 27 C19 -2.8169 -0.9988 -3.5045 C.3 1 noname 0.0129 28 C20 -1.6159 0.9730 -2.3268 C.3 1 noname 0.0129 29 O1 6.1825 -2.0809 -0.5697 O.3 1 noname -0.3786 30 C21 -3.3621 0.1231 -4.4535 C.3 1 noname 0.0290 31 C22 -2.9155 1.7841 -2.5294 C.3 1 noname 0.0290 32 N8 -3.5866 1.4623 -3.8146 N.3 1 noname 0.0110 33 S1 -5.2876 1.7533 -3.6663 S 1 noname -0.0613 34 O2 -5.9314 1.8825 -5.1144 O.2 1 noname -0.1932 35 O3 -5.9667 0.5431 -2.8903 O.2 1 noname -0.1932 36 C23 -5.5576 3.2797 -2.7513 C.3 1 noname 0.0604 37 H1 -1.5823 0.2475 1.3028 H 1 noname 0.0816 38 H2 1.6017 1.7888 4.5013 H 1 noname 0.0629 39 H3 -1.9150 -2.2911 -1.4919 H 1 noname 0.0498 40 H4 -2.7905 -0.8017 -0.7308 H 1 noname 0.0498 41 H5 5.5374 -0.5335 1.8813 H 1 noname 0.0863 42 H6 2.9058 2.6774 6.4135 H 1 noname 0.0623 43 H7 3.5539 -1.4376 -2.4871 H 1 noname 0.0459 44 H8 4.1788 -0.0076 -1.4246 H 1 noname 0.0459 45 H9 3.3597 -3.0069 1.0381 H 1 noname 0.0459 46 H10 3.6339 -3.6745 -0.7064 H 1 noname 0.0459 47 H11 7.4903 1.0599 5.1702 H 1 noname 0.1754 48 H12 5.3930 2.2837 6.5431 H 1 noname 0.0643 49 H13 5.5676 -2.4549 -2.4722 H 1 noname 0.0580 50 H14 6.2151 -0.7243 -2.0850 H 1 noname 0.0580 51 H15 5.5625 -2.5344 1.3104 H 1 noname 0.0580 52 H16 5.7525 -3.9557 0.0824 H 1 noname 0.0580 53 H17 -2.2757 -1.7075 -4.1313 H 1 noname 0.0444 54 H18 -3.6582 -1.3377 -2.8999 H 1 noname 0.0444 55 H19 -1.3343 1.0952 -1.2810 H 1 noname 0.0444 56 H20 -0.9308 1.2836 -3.1156 H 1 noname 0.0444 57 H21 -2.5839 0.3006 -5.1958 H 1 noname 0.0458 58 H22 -4.3540 -0.1993 -4.7701 H 1 noname 0.0458 59 H23 -3.6108 1.4677 -1.7520 H 1 noname 0.0458 60 H24 -2.6258 2.8320 -2.6080 H 1 noname 0.0458 61 H25 -5.5211 3.0735 -1.6816 H 1 noname 0.0440 62 H26 -4.7813 4.0001 -3.0091 H 1 noname 0.0440 63 H27 -6.5340 3.6900 -3.0091 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 2 11 7 10 2 12 8 12 2 13 8 13 1 14 9 11 1 15 10 14 1 16 11 15 1 17 12 16 1 18 12 17 1 19 13 18 2 20 14 19 1 21 14 20 1 22 15 21 1 23 16 22 1 24 16 23 2 25 17 24 2 26 18 23 1 27 19 25 1 28 20 26 1 29 21 27 1 30 21 28 1 31 22 24 1 32 25 29 1 33 26 29 1 34 27 30 1 35 28 31 1 36 30 32 1 37 31 32 1 38 32 33 1 39 33 34 2 40 33 35 2 41 33 36 1 42 6 37 1 43 13 38 1 44 15 39 1 45 15 40 1 46 17 41 1 47 18 42 1 48 19 43 1 49 19 44 1 50 20 45 1 51 20 46 1 52 22 47 1 53 23 48 1 54 25 49 1 55 25 50 1 56 26 51 1 57 26 52 1 58 27 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 36 61 1 67 36 62 1 68 36 63 1 @SUBSTRUCTURE 1 noname 1