@MOLECULE 100639 75 79 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2725 -7.1563 12.6150 Cl 1 noname -0.0805 2 C1 4.6100 -5.6327 12.3224 C.2 1 noname 0.0058 3 C2 4.3964 -5.2000 10.9848 C.2 1 noname -0.0078 4 C3 4.2686 -4.7889 13.4148 C.2 1 noname -0.0205 5 C4 3.8543 -3.9018 10.6999 C.2 1 noname 0.0082 6 C5 3.6961 -3.5056 13.2145 C.2 1 noname -0.0076 7 N1 3.6610 -3.4085 9.3891 N.3 1 noname 0.0627 8 C6 3.4944 -3.0961 11.8703 C.2 1 noname -0.0077 9 C7 4.0010 -4.0814 8.1782 C.2 1 noname -0.0433 10 C8 3.0888 -2.1596 9.2599 C.2 1 noname -0.0260 11 C9 2.8979 -1.8475 11.6749 C.2 1 noname 0.0723 12 C10 3.1023 -4.1381 7.0315 C.2 1 noname -0.0523 13 C11 5.2776 -4.7500 8.0561 C.2 1 noname -0.0523 14 C12 2.6777 -1.3937 10.3699 C.2 1 noname 0.0370 15 O1 2.5653 -1.1449 12.6538 O.2 1 noname -0.2968 16 C13 3.4503 -4.8365 5.8358 C.2 1 noname -0.0602 17 C14 5.6425 -5.4812 6.8855 C.2 1 noname -0.0602 18 C15 1.9449 -0.1567 10.1893 C.3 1 noname 0.0329 19 C16 4.7137 -5.5037 5.7993 C.2 1 noname -0.0654 20 N2 0.5364 -0.5266 10.0798 N.3 1 noname -0.0697 21 C17 -0.1894 0.6887 10.3831 C.2 1 noname -0.0383 22 O2 0.2592 1.7056 10.9552 O.2 1 noname -0.2931 23 N3 -1.5527 0.4912 9.8872 N.3 1 noname -0.0706 24 C18 -2.1208 1.7988 9.5407 C.3 1 noname 0.0177 25 C19 -3.6427 1.7781 9.9165 C.3 1 noname -0.0238 26 C20 -1.7293 2.1852 8.0645 C.3 1 noname -0.0238 27 C21 -4.5521 2.4045 8.8301 C.3 1 noname 0.0085 28 C22 -2.8465 1.9900 7.0066 C.3 1 noname 0.0085 29 N4 -4.1889 1.6825 7.5700 N.3 1 noname -0.0617 30 C23 -5.0987 1.9139 6.4622 C.2 1 noname -0.0321 31 O3 -4.7418 2.5164 5.4267 O.2 1 noname -0.2907 32 N5 -6.4663 1.3966 6.6314 N.3 1 noname -0.0617 33 C24 -7.3943 1.6908 5.5371 C.3 1 noname 0.0085 34 C25 -7.0277 0.6084 7.7567 C.3 1 noname 0.0085 35 C26 -8.4193 2.7292 6.0868 C.3 1 noname -0.0206 36 C27 -8.0507 1.5670 8.4602 C.3 1 noname -0.0206 37 C28 -8.9220 2.4935 7.5450 C.3 1 noname 0.0704 38 S1 -9.1683 4.0802 8.3585 S 1 noname 0.0445 39 O4 -7.7559 4.7300 8.6915 O.2 1 noname -0.1921 40 O5 -9.9832 3.8637 9.7066 O.2 1 noname -0.1921 41 C29 -10.0911 5.1762 7.2690 C.3 1 noname 0.0462 42 H1 4.6518 -5.8730 10.1663 H 1 noname 0.0644 43 H2 4.4505 -5.1348 14.4323 H 1 noname 0.0638 44 H3 3.4241 -2.8649 14.0533 H 1 noname 0.0631 45 H4 2.9578 -1.7666 8.2517 H 1 noname 0.0634 46 H5 2.1338 -3.6395 7.0696 H 1 noname 0.0629 47 H6 5.9922 -4.7011 8.8778 H 1 noname 0.0629 48 H7 2.7750 -4.8596 4.9805 H 1 noname 0.0622 49 H8 6.5969 -6.0040 6.8233 H 1 noname 0.0622 50 H9 2.0620 0.4262 11.1029 H 1 noname 0.0485 51 H10 2.2500 0.2643 9.2313 H 1 noname 0.0485 52 H11 4.9820 -6.0566 4.8991 H 1 noname 0.0622 53 H12 0.1478 -1.4288 9.8449 H 1 noname 0.1327 54 H13 -2.0226 -0.3984 9.7988 H 1 noname 0.1326 55 H14 -1.6604 2.5702 10.1581 H 1 noname 0.0470 56 H15 -3.9278 0.7275 9.9703 H 1 noname 0.0296 57 H16 -3.7476 2.4169 10.7935 H 1 noname 0.0296 58 H17 -1.5351 3.2576 8.0800 H 1 noname 0.0296 59 H18 -0.9389 1.4922 7.7761 H 1 noname 0.0296 60 H19 -5.5867 2.1509 9.0615 H 1 noname 0.0436 61 H20 -4.2625 3.4473 8.7004 H 1 noname 0.0436 62 H21 -2.9676 2.9500 6.5047 H 1 noname 0.0436 63 H22 -2.5757 1.1046 6.4313 H 1 noname 0.0436 64 H23 -6.8050 2.1705 4.7557 H 1 noname 0.0436 65 H24 -7.9251 0.7623 5.3270 H 1 noname 0.0436 66 H25 -7.5783 -0.2225 7.3157 H 1 noname 0.0436 67 H26 -6.2058 0.4131 8.4456 H 1 noname 0.0436 68 H27 -7.8814 3.6767 6.1167 H 1 noname 0.0295 69 H28 -9.3024 2.6234 5.4567 H 1 noname 0.0295 70 H29 -8.7638 0.9069 8.9539 H 1 noname 0.0295 71 H30 -7.4394 2.2487 9.0515 H 1 noname 0.0295 72 H31 -9.7607 1.8271 7.3438 H 1 noname 0.0500 73 H32 -10.6781 5.8733 7.8671 H 1 noname 0.0426 74 H33 -9.3963 5.7327 6.6401 H 1 noname 0.0426 75 H34 -10.7579 4.5863 6.6401 H 1 noname 0.0426 @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 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 14 1 17 12 16 1 18 13 17 2 19 14 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 29 30 1 34 30 31 2 35 30 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 38 39 2 44 38 40 2 45 38 41 1 46 3 42 1 47 4 43 1 48 6 44 1 49 10 45 1 50 12 46 1 51 13 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 18 51 1 56 19 52 1 57 20 53 1 58 23 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 27 60 1 65 27 61 1 66 28 62 1 67 28 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 72 35 68 1 73 35 69 1 74 36 70 1 75 36 71 1 76 37 72 1 77 41 73 1 78 41 74 1 79 41 75 1 @SUBSTRUCTURE 1 noname 1