@MOLECULE 115936 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9079 3.0044 0.0204 Cl 1 noname -0.0713 2 C1 -0.5697 2.2621 -1.4563 C.2 1 noname 0.0351 3 C2 -0.0871 3.0061 -2.5828 C.2 1 noname 0.0289 4 C3 -0.7480 0.8649 -1.6507 C.2 1 noname 0.0134 5 C4 0.0718 4.4466 -2.6176 C.2 1 noname 0.0255 6 C5 0.2566 2.4516 -3.8375 C.2 1 noname -0.0010 7 C6 -0.4367 0.2554 -2.9189 C.2 1 noname -0.0049 8 O1 0.8191 5.0342 -3.4292 O.2 1 noname -0.2929 9 N1 -0.7278 5.1470 -1.6101 N.3 1 noname -0.0654 10 C7 0.0695 1.0714 -3.9865 C.2 1 noname -0.0162 11 C8 -0.6157 -1.1726 -3.1268 C.2 1 noname 0.0475 12 C9 -0.2821 6.5359 -1.5109 C.3 1 noname 0.0345 13 C10 -1.7676 4.5705 -0.8522 C.3 1 noname -0.0051 14 N2 -1.1095 -1.8888 -2.0559 N.2 1 noname -0.2227 15 C11 -0.3275 -1.9095 -4.3306 C.2 1 noname 0.0402 16 C12 1.1484 6.7607 -0.9553 C.3 1 noname 0.0732 17 C13 -1.2694 7.2798 -0.5863 C.3 1 noname -0.0195 18 C14 -1.3367 -3.2279 -2.0697 C.2 1 noname 0.0454 19 C15 0.1435 -1.4082 -5.4403 C.1 1 noname -0.0101 20 C16 -0.5668 -3.3039 -4.3377 C.2 1 noname 0.0369 21 S1 0.9064 8.5646 -0.7137 S 1 noname 0.0453 22 C17 -0.9014 8.7651 -0.4376 C.3 1 noname 0.0588 23 N3 -1.0581 -3.9073 -3.2184 N.2 1 noname -0.2313 24 C18 0.5743 -0.9062 -6.4346 C.1 1 noname -0.0269 25 C19 -0.2895 -4.0912 -5.5356 C.3 1 noname 0.0467 26 O2 1.3318 9.3542 -2.0581 O.2 1 noname -0.1917 27 O3 1.7506 9.1049 0.5463 O.2 1 noname -0.1917 28 C20 1.0307 -0.3755 -7.4895 C.2 1 noname -0.0258 29 C21 -1.5789 -4.7602 -6.0160 C.3 1 noname -0.0597 30 C22 1.5078 0.9696 -7.4518 C.2 1 noname 0.0129 31 C23 1.0689 -1.1098 -8.6974 C.2 1 noname -0.0243 32 N4 1.9982 1.5106 -8.6236 N.2 1 noname -0.2633 33 C24 1.5787 -0.5319 -9.8926 C.2 1 noname -0.0315 34 C25 2.0442 0.8215 -9.7973 C.2 1 noname 0.0173 35 N5 2.5362 1.4223 -10.8894 N.3 1 noname -0.1209 36 H1 -1.1241 0.2598 -0.8258 H 1 noname 0.0645 37 H2 0.6478 3.0603 -4.6527 H 1 noname 0.0631 38 H3 0.3220 0.6253 -4.9484 H 1 noname 0.0629 39 H4 -0.2802 6.8532 -2.5537 H 1 noname 0.0485 40 H5 -1.5525 4.6898 0.2097 H 1 noname 0.0399 41 H6 -2.7087 5.0663 -1.0902 H 1 noname 0.0399 42 H7 -1.8456 3.5096 -1.0902 H 1 noname 0.0399 43 H8 1.2260 6.2304 -0.0061 H 1 noname 0.0479 44 H9 1.8560 6.5494 -1.7570 H 1 noname 0.0479 45 H10 -2.2374 7.2545 -1.0867 H 1 noname 0.0296 46 H11 -1.1559 6.8375 0.4035 H 1 noname 0.0296 47 H12 -1.7287 -3.7391 -1.1905 H 1 noname 0.1061 48 H13 -1.3768 9.2965 -1.2621 H 1 noname 0.0463 49 H14 -1.1213 9.0477 0.5919 H 1 noname 0.0463 50 H15 0.0151 -3.3765 -6.3002 H 1 noname 0.0329 51 H16 0.3945 -4.8805 -5.2239 H 1 noname 0.0329 52 H17 -2.1715 -5.0677 -5.1543 H 1 noname 0.0234 53 H18 -2.1518 -4.0549 -6.6179 H 1 noname 0.0234 54 H19 -1.3320 -5.6348 -6.6179 H 1 noname 0.0234 55 H20 1.4979 1.5732 -6.5442 H 1 noname 0.0853 56 H21 0.7004 -2.1356 -8.7073 H 1 noname 0.0637 57 H22 1.6106 -1.0932 -10.8264 H 1 noname 0.0656 58 H23 1.9242 1.6487 -11.6603 H 1 noname 0.1257 59 H24 3.5191 1.6487 -10.9417 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 12 9 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 22 1 23 18 23 2 24 19 24 3 25 20 25 1 26 20 23 1 27 21 26 2 28 21 27 2 29 21 22 1 30 24 28 1 31 25 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 13 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 22 48 1 52 22 49 1 53 25 50 1 54 25 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 31 56 1 60 33 57 1 61 35 58 1 62 35 59 1 @SUBSTRUCTURE 1 noname 1