@MOLECULE tcmdc-125885 77 82 0 0 0 SMALL GASTEIGER @ATOM 1 CL -8.3501 1.7278 0.9459 Cl 1 UNL1111111111 -0.0519 2 CL -3.0942 1.6991 -0.1744 Cl 1 UNL1111111111 -0.0844 3 S -5.7511 -0.9764 0.2102 S.O2 1 UNL1111111111 2.2261 4 O 5.2986 1.2636 -1.7739 O.2 1 UNL1111111111 -0.5566 5 O 1.4859 -3.0695 0.3732 O.2 1 UNL1111111111 -0.4226 6 O -5.7825 -0.6123 -1.1873 O.2 1 UNL1111111111 -0.8908 7 O -6.8257 -1.7191 0.8306 O.2 1 UNL1111111111 -0.8961 8 N 5.5416 -0.5226 -0.4388 N.am 1 UNL1111111111 -0.5300 9 N 8.1952 1.4714 1.3107 N.3 1 UNL1111111111 -0.4351 10 N 1.8408 -1.4345 -2.6529 N.ar 1 UNL1111111111 -0.3108 11 N -0.5486 -3.5054 1.3401 N.am 1 UNL1111111111 -0.5891 12 C 6.8981 -0.1587 0.0010 C.3 1 UNL1111111111 0.1173 13 C 6.8204 1.0669 0.9538 C.3 1 UNL1111111111 -0.1654 14 C 7.4260 -1.4189 0.7206 C.3 1 UNL1111111111 -0.2904 15 C 6.1775 -2.2125 1.1434 C.3 1 UNL1111111111 -0.2796 16 C 5.0539 -1.7611 0.1878 C.3 1 UNL1111111111 -0.0515 17 C 8.2093 2.3942 2.4773 C.3 1 UNL1111111111 -0.1042 18 C 8.9014 2.1461 0.1869 C.3 1 UNL1111111111 -0.1110 19 C 9.4217 3.3249 2.2836 C.3 1 UNL1111111111 -0.2772 20 C 9.6965 3.3326 0.7706 C.3 1 UNL1111111111 -0.2781 21 C 4.8102 0.2468 -1.3131 C.2 1 UNL1111111111 0.6210 22 C 3.4786 -0.2684 -1.6435 C.ar 1 UNL1111111111 -0.2695 23 C 2.2685 -0.0145 -0.9337 C.ar 1 UNL1111111111 0.0463 24 C 3.1920 -1.1383 -2.6987 C.ar 1 UNL1111111111 0.1498 25 C 1.2712 -0.7648 -1.5618 C.ar 1 UNL1111111111 -0.0647 26 C 2.1155 0.8619 0.2396 C.3 1 UNL1111111111 -0.4327 27 C 4.0905 -1.7016 -3.7218 C.3 1 UNL1111111111 -0.4540 28 C -0.1253 -0.9356 -1.2115 C.2 1 UNL1111111111 -0.0280 29 C -0.5460 -1.8509 -0.3325 C.2 1 UNL1111111111 -0.1294 30 C -1.9057 -2.0674 0.1507 C.ar 1 UNL1111111111 -0.1556 31 C -1.8616 -3.0540 1.1879 C.ar 1 UNL1111111111 0.2668 32 C 0.3151 -2.8217 0.4255 C.2 1 UNL1111111111 0.5818 33 C -3.1063 -1.4927 -0.2050 C.ar 1 UNL1111111111 0.0080 34 C -4.2474 -1.8238 0.5378 C.ar 1 UNL1111111111 -0.4702 35 C -3.0060 -3.4324 1.8778 C.ar 1 UNL1111111111 -0.3018 36 C -4.2008 -2.7913 1.5398 C.ar 1 UNL1111111111 0.0134 37 C -5.5597 0.5566 1.1841 C.3 1 UNL1111111111 -0.6051 38 C -5.7323 1.7610 0.3387 C.ar 1 UNL1111111111 0.0019 39 C -6.9770 2.3758 0.1661 C.ar 1 UNL1111111111 0.0094 40 C -4.6665 2.3591 -0.3367 C.ar 1 UNL1111111111 0.0221 41 C -7.1650 3.5011 -0.6252 C.ar 1 UNL1111111111 -0.1655 42 C -4.8076 3.4844 -1.1398 C.ar 1 UNL1111111111 -0.1689 43 C -6.0692 4.0571 -1.2847 C.ar 1 UNL1111111111 -0.1192 44 H 7.5181 0.0997 -0.8933 H 1 UNL1111111111 0.1474 45 H 6.2738 0.7811 1.8762 H 1 UNL1111111111 0.1417 46 H 6.2346 1.8768 0.4627 H 1 UNL1111111111 0.1465 47 H 8.0582 -1.1435 1.5829 H 1 UNL1111111111 0.1658 48 H 8.0644 -2.0114 0.0462 H 1 UNL1111111111 0.1394 49 H 6.3447 -3.2978 1.0830 H 1 UNL1111111111 0.1388 50 H 5.9107 -1.9922 2.1904 H 1 UNL1111111111 0.1407 51 H 4.0970 -1.5809 0.7217 H 1 UNL1111111111 0.1446 52 H 4.8468 -2.5231 -0.5930 H 1 UNL1111111111 0.1362 53 H 8.3103 1.7718 3.3891 H 1 UNL1111111111 0.1355 54 H 7.2769 2.9842 2.5771 H 1 UNL1111111111 0.1154 55 H 8.2116 2.4871 -0.6121 H 1 UNL1111111111 0.1341 56 H 9.5787 1.3900 -0.2618 H 1 UNL1111111111 0.1377 57 H 10.2956 2.9423 2.8370 H 1 UNL1111111111 0.1392 58 H 9.2223 4.3351 2.6693 H 1 UNL1111111111 0.1322 59 H 9.3778 4.2826 0.3128 H 1 UNL1111111111 0.1357 60 H 10.7727 3.2304 0.5614 H 1 UNL1111111111 0.1362 61 H 1.3577 -2.0662 -3.2464 H 1 UNL1111111111 0.3094 62 H 2.5790 1.8478 0.0620 H 1 UNL1111111111 0.1721 63 H 2.6091 0.4326 1.1265 H 1 UNL1111111111 0.1620 64 H 1.0637 1.0373 0.5026 H 1 UNL1111111111 0.1526 65 H 4.9939 -1.0729 -3.8380 H 1 UNL1111111111 0.1875 66 H 3.6229 -1.7647 -4.7143 H 1 UNL1111111111 0.1616 67 H 4.4394 -2.7105 -3.4479 H 1 UNL1111111111 0.1682 68 H -0.8312 -0.2494 -1.6987 H 1 UNL1111111111 0.1738 69 H -3.1582 -0.8068 -1.0596 H 1 UNL1111111111 0.1812 70 H -0.2531 -4.2150 1.9780 H 1 UNL1111111111 0.3324 71 H -2.9802 -4.1922 2.6501 H 1 UNL1111111111 0.1679 72 H -5.1144 -3.0735 2.0826 H 1 UNL1111111111 0.1753 73 H -6.2913 0.5276 2.0237 H 1 UNL1111111111 0.2054 74 H -4.5823 0.5592 1.7100 H 1 UNL1111111111 0.1911 75 H -8.1545 3.9467 -0.7395 H 1 UNL1111111111 0.1776 76 H -3.9493 3.9154 -1.6563 H 1 UNL1111111111 0.1752 77 H -6.2007 4.9359 -1.9169 H 1 UNL1111111111 0.1652 @BOND 1 1 39 1 2 2 40 1 3 3 6 2 4 3 7 2 5 3 34 1 6 3 37 1 7 4 21 2 8 5 32 2 9 8 12 1 10 8 16 1 11 8 21 am 12 9 13 1 13 9 17 1 14 9 18 1 15 10 24 ar 16 10 25 ar 17 10 61 1 18 11 31 1 19 11 32 am 20 11 70 1 21 12 13 1 22 12 14 1 23 12 44 1 24 13 45 1 25 13 46 1 26 14 15 1 27 14 47 1 28 14 48 1 29 15 16 1 30 15 49 1 31 15 50 1 32 16 51 1 33 16 52 1 34 17 19 1 35 17 53 1 36 17 54 1 37 18 20 1 38 18 55 1 39 18 56 1 40 19 20 1 41 19 57 1 42 19 58 1 43 20 59 1 44 20 60 1 45 21 22 1 46 22 23 ar 47 22 24 ar 48 23 25 ar 49 23 26 1 50 24 27 1 51 25 28 1 52 26 62 1 53 26 63 1 54 26 64 1 55 27 65 1 56 27 66 1 57 27 67 1 58 28 29 2 59 28 68 1 60 29 30 1 61 29 32 1 62 30 31 ar 63 30 33 ar 64 31 35 ar 65 33 34 ar 66 33 69 1 67 34 36 ar 68 35 36 ar 69 35 71 1 70 36 72 1 71 37 38 1 72 37 73 1 73 37 74 1 74 38 39 ar 75 38 40 ar 76 39 41 ar 77 40 42 ar 78 41 43 ar 79 41 75 1 80 42 43 ar 81 42 76 1 82 43 77 1