@MOLECULE 50420730 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.0155 0.6811 3.5539 Cl 1 noname -0.0573 2 C1 1.0057 0.1849 2.3061 C.2 1 noname -0.0330 3 N1 0.5155 -0.1941 1.0980 N.3 1 noname -0.0697 4 C2 2.4234 0.1453 2.4746 C.2 1 noname 0.0601 5 C3 1.2832 -0.6353 0.0694 C.2 1 noname -0.0281 6 C4 -0.7653 -0.1617 0.6992 C.2 1 noname -0.0542 7 N2 3.1508 -0.3017 1.4058 N.2 1 noname -0.1986 8 C5 3.1359 0.5138 3.6696 C.2 1 noname -0.0005 9 N3 0.5346 -0.9097 -0.9979 N.2 1 noname -0.2025 10 C6 2.6825 -0.7286 0.2052 C.2 1 noname 0.0808 11 C7 -0.7135 -0.6003 -0.6235 C.2 1 noname 0.0313 12 C8 4.5602 0.3990 3.7497 C.2 1 noname 0.0383 13 C9 2.5218 1.0085 4.8602 C.2 1 noname 0.0383 14 N4 3.5516 -1.2488 -0.6859 N.3 1 noname -0.0777 15 C10 -1.8782 -0.8902 -1.4735 C.3 1 noname 0.0422 16 N5 5.2611 0.7414 4.8744 N.2 1 noname -0.2280 17 N6 3.2513 1.3427 5.9699 N.2 1 noname -0.2280 18 C11 4.1022 -0.4367 -1.7537 C.3 1 noname 0.0282 19 C12 4.0329 -2.5740 -0.3790 C.3 1 noname 0.0282 20 N7 -2.0002 -2.3365 -1.6851 N.3 1 noname -0.2947 21 C13 4.6143 1.2129 5.9816 C.2 1 noname 0.0931 22 C14 5.6181 -0.7385 -1.9945 C.3 1 noname 0.0599 23 C15 5.5744 -2.4969 -0.1619 C.3 1 noname 0.0599 24 C16 -2.9656 -2.6292 -2.7861 C.3 1 noname 0.0129 25 C17 -2.0884 -3.1051 -0.3950 C.3 1 noname 0.0129 26 N8 5.3117 1.5473 7.0758 N.3 1 noname -0.0790 27 O1 6.2636 -1.4120 -0.8677 O.3 1 noname -0.3786 28 C18 -3.8010 -3.9404 -2.5643 C.3 1 noname 0.0290 29 C19 -3.5289 -3.5396 -0.0295 C.3 1 noname 0.0290 30 N9 -4.2305 -4.2193 -1.1518 N.3 1 noname 0.0110 31 S1 -5.9371 -3.9624 -1.0060 S 1 noname -0.0613 32 O2 -6.2371 -2.4013 -0.9721 O.2 1 noname -0.1932 33 O3 -6.4610 -4.6320 0.3376 O.2 1 noname -0.1932 34 C20 -6.7781 -4.7045 -2.4138 C.3 1 noname 0.0604 35 H1 -1.6255 0.1422 1.2957 H 1 noname 0.0816 36 H2 5.1440 0.0298 2.9065 H 1 noname 0.0848 37 H3 1.4414 1.1375 4.9253 H 1 noname 0.0848 38 H4 -2.7602 -0.5823 -0.9119 H 1 noname 0.0498 39 H5 -1.6717 -0.4492 -2.4487 H 1 noname 0.0498 40 H6 3.5586 -0.7442 -2.6471 H 1 noname 0.0459 41 H7 4.0231 0.5891 -1.3937 H 1 noname 0.0459 42 H8 3.5671 -2.8452 0.5684 H 1 noname 0.0459 43 H9 3.8424 -3.1712 -1.2707 H 1 noname 0.0459 44 H10 5.6775 -1.4546 -2.8141 H 1 noname 0.0580 45 H11 6.1291 0.2212 -2.0712 H 1 noname 0.0580 46 H12 5.7299 -2.2704 0.8929 H 1 noname 0.0580 47 H13 5.9958 -3.4055 -0.5920 H 1 noname 0.0580 48 H14 -3.6715 -1.7989 -2.7673 H 1 noname 0.0444 49 H15 -2.3443 -2.7965 -3.6659 H 1 noname 0.0444 50 H16 -1.5240 -4.0217 -0.5664 H 1 noname 0.0444 51 H17 -1.7712 -2.4064 0.3791 H 1 noname 0.0444 52 H18 6.3121 1.6734 7.0180 H 1 noname 0.1273 53 H19 4.8369 1.6734 7.9583 H 1 noname 0.1273 54 H20 -4.7344 -3.8029 -3.1102 H 1 noname 0.0458 55 H21 -3.1394 -4.7693 -2.8159 H 1 noname 0.0458 56 H22 -3.4414 -4.2930 0.7533 H 1 noname 0.0458 57 H23 -4.0961 -2.6269 0.1535 H 1 noname 0.0458 58 H24 -6.7306 -5.7906 -2.3343 H 1 noname 0.0440 59 H25 -7.8205 -4.3862 -2.4235 H 1 noname 0.0440 60 H26 -6.2924 -4.3862 -3.3363 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 13 17 2 19 14 18 1 20 14 19 1 21 15 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 1 30 23 27 1 31 24 28 1 32 25 29 1 33 28 30 1 34 29 30 1 35 30 31 1 36 31 32 2 37 31 33 2 38 31 34 1 39 6 35 1 40 12 36 1 41 13 37 1 42 15 38 1 43 15 39 1 44 18 40 1 45 18 41 1 46 19 42 1 47 19 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 34 58 1 63 34 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1