@MOLECULE 222595 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0168 1.1979 -2.0104 Cl 1 noname -0.0310 2 C1 2.0272 1.3720 -0.6553 C.2 1 noname 0.0722 3 N1 1.8615 0.3343 0.2184 N.2 1 noname -0.2263 4 C2 1.3587 2.5935 -0.4093 C.2 1 noname 0.0397 5 C3 1.0823 0.3959 1.3469 C.2 1 noname 0.0708 6 S1 1.5177 3.9405 -1.4831 S.3 1 noname -0.0899 7 C4 0.5508 2.6677 0.7573 C.2 1 noname 0.0658 8 N2 0.4588 1.5909 1.5820 N.2 1 noname -0.2309 9 C5 0.8582 -0.7137 2.2036 C.2 1 noname -0.0181 10 C6 0.2372 3.8560 -2.7454 C.3 1 noname -0.0134 11 N3 -0.2187 3.7390 1.0941 N.3 1 noname -0.0856 12 C7 -0.0698 -0.5192 3.2826 C.2 1 noname -0.0123 13 C8 1.4822 -1.9859 1.9543 C.2 1 noname -0.0123 14 C9 0.3598 4.8396 1.8586 C.3 1 noname 0.0282 15 C10 -1.6531 3.6031 0.8711 C.3 1 noname 0.0282 16 C11 -0.3737 -1.5924 4.1325 C.2 1 noname -0.0219 17 C12 1.1899 -3.0794 2.8188 C.2 1 noname -0.0219 18 C13 -0.5875 5.2686 3.0289 C.3 1 noname 0.0599 19 C14 -2.4303 3.8988 2.1989 C.3 1 noname 0.0599 20 C15 0.2892 -2.8486 3.9105 C.2 1 noname -0.0038 21 O1 -1.5190 4.1847 3.3092 O.3 1 noname -0.3786 22 N4 0.1302 -3.8527 4.8162 N.3 1 noname -0.1229 23 C16 0.3365 -3.6247 6.2146 C.2 1 noname 0.1254 24 O2 1.0629 -2.6931 6.6232 O.2 1 noname -0.2532 25 N5 -0.3206 -4.5033 7.1179 N.3 1 noname -0.1053 26 C17 -0.5206 -4.2544 8.4556 C.2 1 noname 0.0025 27 N6 -0.5944 -5.3613 9.2717 N.2 1 noname -0.2326 28 C18 -0.6639 -2.9471 9.0290 C.2 1 noname -0.0037 29 C19 -0.7758 -5.3315 10.6291 C.2 1 noname -0.0041 30 C20 -0.8652 -2.8767 10.4296 C.2 1 noname -0.0385 31 C21 -0.9244 -4.0491 11.2547 C.2 1 noname -0.0004 32 N7 -1.1914 -3.9574 12.6147 N.3 1 noname -0.1252 33 C22 -0.3911 -3.1354 13.5010 C.3 1 noname 0.0160 34 C23 -2.3026 -4.6689 13.2173 C.3 1 noname 0.0160 35 C24 0.1663 -3.9492 14.7127 C.3 1 noname 0.0112 36 C25 -1.8669 -5.5376 14.4301 C.3 1 noname 0.0112 37 N8 -0.4154 -5.3299 14.7829 N.3 1 noname -0.3037 38 C26 -0.1468 -5.9056 16.0996 C.3 1 noname -0.0132 39 H1 -0.7403 3.7915 -2.2675 H 1 noname 0.0347 40 H2 0.2797 4.7507 -3.3665 H 1 noname 0.0347 41 H3 0.3969 2.9746 -3.3665 H 1 noname 0.0347 42 H4 -0.5451 0.4461 3.4571 H 1 noname 0.0630 43 H5 2.1695 -2.1200 1.1190 H 1 noname 0.0630 44 H6 1.2693 4.4330 2.3008 H 1 noname 0.0459 45 H7 0.4196 5.6730 1.1585 H 1 noname 0.0459 46 H8 -1.9095 4.3812 0.1521 H 1 noname 0.0459 47 H9 -1.8088 2.5544 0.6178 H 1 noname 0.0459 48 H10 -1.0980 -1.4554 4.9355 H 1 noname 0.0639 49 H11 1.6396 -4.0580 2.6508 H 1 noname 0.0639 50 H12 0.0160 5.3771 3.9301 H 1 noname 0.0580 51 H13 -1.2008 6.0996 2.6804 H 1 noname 0.0580 52 H14 -2.9936 4.8201 2.0507 H 1 noname 0.0580 53 H15 -2.9481 2.9837 2.4863 H 1 noname 0.0580 54 H16 -0.1378 -4.7569 4.4547 H 1 noname 0.1385 55 H17 -0.6780 -5.3849 6.7783 H 1 noname 0.1400 56 H18 -0.6214 -2.0417 8.4236 H 1 noname 0.0656 57 H19 -0.8005 -6.2725 11.1787 H 1 noname 0.0857 58 H20 -0.9776 -1.8928 10.8851 H 1 noname 0.0641 59 H21 0.4598 -2.8204 12.8969 H 1 noname 0.0448 60 H22 -1.0847 -2.3925 13.8948 H 1 noname 0.0448 61 H23 -2.9612 -3.8875 13.5965 H 1 noname 0.0448 62 H24 -2.6535 -5.3476 12.4400 H 1 noname 0.0448 63 H25 1.2323 -4.0921 14.5360 H 1 noname 0.0443 64 H26 -0.1734 -3.4449 15.6174 H 1 noname 0.0443 65 H27 -2.4329 -5.1822 15.2911 H 1 noname 0.0443 66 H28 -1.9476 -6.5784 14.1166 H 1 noname 0.0443 67 H29 -0.1609 -6.9933 16.0304 H 1 noname 0.0394 68 H30 0.8325 -5.5763 16.4472 H 1 noname 0.0394 69 H31 -0.9116 -5.5763 16.8030 H 1 noname 0.0394 @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 31 32 1 36 32 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 37 38 1 43 10 39 1 44 10 40 1 45 10 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 18 51 1 56 19 52 1 57 19 53 1 58 22 54 1 59 25 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 38 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1