@MOLECULE 76957189 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.4956 -9.7632 -5.9430 Cl 1 noname -0.0813 2 S1 0.4351 -6.3129 -3.6222 S.3 1 noname -0.1474 3 N1 -1.8846 -3.5123 -1.8659 N.3 1 noname -0.2999 4 N2 -1.9949 -0.7019 -0.8959 N.3 1 noname -0.2964 5 C1 -1.6914 -2.4121 -2.8712 C.3 1 noname 0.0111 6 C2 -2.0850 -3.2176 -0.4125 C.3 1 noname 0.0111 7 C3 -1.3914 -1.0043 -2.2377 C.3 1 noname 0.0114 8 C4 -2.7505 -1.8245 -0.2317 C.3 1 noname 0.0114 9 C5 -0.8225 -4.5051 -2.0199 C.3 1 noname 0.0074 10 C6 -1.0177 0.0198 -0.0227 C.3 1 noname 0.0238 11 C7 -0.8725 -5.0905 -3.4326 C.3 1 noname 0.0071 12 C8 -1.6798 0.6120 1.1612 C.2 1 noname -0.0544 13 C9 -2.2370 1.9182 1.0347 C.2 1 noname -0.0508 14 C10 0.3763 -7.0016 -5.2842 C.3 1 noname 0.0562 15 C11 -1.8702 -0.1901 2.3421 C.2 1 noname -0.0553 16 C12 1.4369 -7.9930 -5.4380 C.2 1 noname -0.0136 17 C13 0.5640 -5.9326 -6.2608 C.2 1 noname -0.0473 18 C14 -3.0785 2.4223 2.0747 C.2 1 noname -0.0648 19 C15 -1.9515 2.7317 -0.1436 C.3 1 noname 0.0000 20 C16 -2.7220 0.3063 3.3784 C.2 1 noname -0.0684 21 C17 -3.3264 1.5913 3.2229 C.2 1 noname -0.0634 22 C18 1.1176 -9.3102 -5.7464 C.2 1 noname -0.0036 23 C19 2.7660 -7.6198 -5.2760 C.2 1 noname -0.0419 24 C20 -0.4253 -5.6684 -7.2008 C.2 1 noname -0.0522 25 C21 1.7321 -5.1792 -6.2507 C.2 1 noname -0.0522 26 C22 2.1273 -10.2542 -5.8928 C.2 1 noname -0.0252 27 C23 3.7758 -8.5637 -5.4224 C.2 1 noname -0.0558 28 C24 -0.2466 -4.6508 -8.1306 C.2 1 noname -0.0592 29 C25 1.9108 -4.1615 -7.1805 C.2 1 noname -0.0592 30 C26 3.4564 -9.8809 -5.7308 C.2 1 noname -0.0509 31 C27 0.9214 -3.8973 -8.1204 C.2 1 noname -0.0613 32 H1 -2.5729 -2.3433 -3.5085 H 1 noname 0.0443 33 H2 -0.8617 -2.6656 -3.5310 H 1 noname 0.0443 34 H3 -2.7215 -3.9843 0.0293 H 1 noname 0.0443 35 H4 -1.1017 -3.2091 0.0576 H 1 noname 0.0443 36 H5 -1.6667 -0.2216 -2.9446 H 1 noname 0.0444 37 H6 -0.3164 -0.8904 -2.0979 H 1 noname 0.0444 38 H7 -3.7691 -1.8555 -0.6184 H 1 noname 0.0444 39 H8 -2.8345 -1.6260 0.8367 H 1 noname 0.0444 40 H9 -0.9627 -5.3032 -1.2908 H 1 noname 0.0439 41 H10 0.1451 -4.0303 -1.8574 H 1 noname 0.0439 42 H11 -0.5291 0.8067 -0.5973 H 1 noname 0.0481 43 H12 -0.3152 -0.7432 0.3124 H 1 noname 0.0481 44 H13 -1.8401 -5.5653 -3.5951 H 1 noname 0.0393 45 H14 -0.7324 -4.2925 -4.1617 H 1 noname 0.0393 46 H15 -0.5913 -7.4764 -5.4467 H 1 noname 0.0517 47 H16 -1.4069 -1.0938 2.4375 H 1 noname 0.0626 48 H17 -3.4942 3.3511 2.0043 H 1 noname 0.0625 49 H18 -2.8839 2.9687 -0.6560 H 1 noname 0.0280 50 H19 -1.4604 3.6553 0.1629 H 1 noname 0.0280 51 H20 -1.2971 2.1785 -0.8172 H 1 noname 0.0280 52 H21 -2.8955 -0.2492 4.2161 H 1 noname 0.0622 53 H22 -3.9550 1.9313 3.9507 H 1 noname 0.0622 54 H23 3.0004 -6.6532 -5.0497 H 1 noname 0.0626 55 H24 -1.2824 -6.2213 -7.2082 H 1 noname 0.0626 56 H25 2.4580 -5.3731 -5.5609 H 1 noname 0.0626 57 H26 1.8930 -11.2208 -6.1191 H 1 noname 0.0638 58 H27 4.7511 -8.2898 -5.3035 H 1 noname 0.0622 59 H28 -0.9726 -4.4569 -8.8203 H 1 noname 0.0622 60 H29 2.7679 -3.6087 -7.1730 H 1 noname 0.0622 61 H30 4.1974 -10.5736 -5.8382 H 1 noname 0.0623 62 H31 1.0526 -3.1505 -8.8027 H 1 noname 0.0622 @BOND 1 1 22 1 2 2 11 1 3 14 2 1 4 3 5 1 5 3 6 1 6 3 9 1 7 4 7 1 8 4 8 1 9 4 10 1 10 5 7 1 11 5 32 1 12 5 33 1 13 6 8 1 14 6 34 1 15 6 35 1 16 7 36 1 17 7 37 1 18 8 38 1 19 8 39 1 20 9 11 1 21 9 40 1 22 9 41 1 23 10 12 1 24 10 42 1 25 10 43 1 26 11 44 1 27 11 45 1 28 12 13 1 29 12 15 2 30 13 18 2 31 13 19 1 32 14 16 1 33 14 17 1 34 14 46 1 35 15 20 1 36 15 47 1 37 16 22 1 38 16 23 2 39 17 24 2 40 17 25 1 41 18 21 1 42 18 48 1 43 19 49 1 44 19 50 1 45 19 51 1 46 20 21 2 47 20 52 1 48 21 53 1 49 22 26 2 50 23 27 1 51 23 54 1 52 24 28 1 53 24 55 1 54 25 29 2 55 25 56 1 56 26 30 1 57 26 57 1 58 27 30 2 59 27 58 1 60 28 31 2 61 28 59 1 62 29 31 1 63 29 60 1 64 30 61 1 65 31 62 1 @SUBSTRUCTURE 1 noname 1