@MOLECULE 72941781 78 81 1 SMALL USER_CHARGES @ATOM 1 Cl1 -14.6775 -3.3525 2.2384 Cl 1 noname -0.0786 2 S1 -10.7729 0.8231 -0.1535 S 1 noname -0.1185 3 O1 -3.4271 0.9890 0.2067 O.3 1 noname -0.2034 4 O2 -1.9864 2.8116 0.0937 O.2 1 noname -0.2565 5 O3 2.1800 3.0363 2.9208 O.3 1 noname -0.2091 6 O4 -11.5907 1.8829 -1.0116 O.2 1 noname -0.1986 7 O5 -10.0096 1.5705 1.0242 O.2 1 noname -0.1986 8 O6 1.1465 2.4795 4.8428 O.2 1 noname -0.2570 9 O7 1.1947 2.8615 -3.0547 O.3 1 noname -0.2257 10 O8 2.9062 3.7071 -2.5111 O.2 1 noname -0.2568 11 N1 -6.1536 0.9004 -2.2042 N.3 1 noname -0.2993 12 N2 -9.6223 0.0216 -1.1701 N.3 1 noname -0.0005 13 N3 -0.7957 -0.5608 2.9930 N.3 1 noname -0.0460 14 N4 1.7502 3.8505 -2.4948 N.2 1 noname -0.2087 15 C1 -4.1757 1.7166 -0.7924 C.3 1 noname 0.0804 16 C2 -5.5891 1.0530 -0.8457 C.3 1 noname 0.0253 17 C3 -3.4597 1.7901 -2.2066 C.3 1 noname -0.0236 18 C4 -3.7165 0.5692 -3.1329 C.3 1 noname -0.0379 19 C5 -5.2339 0.3136 -3.2380 C.3 1 noname -0.0015 20 C6 -7.3797 0.1070 -2.1362 C.3 1 noname 0.0122 21 C7 -8.3962 0.8150 -1.2381 C.3 1 noname 0.0262 22 C8 0.1292 1.5711 1.5534 C.3 1 noname 0.0486 23 C9 -1.2317 1.0045 1.3307 C.2 1 noname 0.0730 24 C10 -2.2017 1.6580 0.5242 C.2 1 noname 0.1078 25 C11 0.5088 1.3891 2.9676 C.2 1 noname 0.0725 26 C12 -1.5659 -0.1266 1.9806 C.2 1 noname -0.0547 27 C13 0.5164 2.8688 0.8461 C.2 1 noname -0.0346 28 C14 0.0702 0.2820 3.6020 C.2 1 noname -0.0548 29 C15 -2.7315 -0.8605 1.5964 C.3 1 noname -0.0289 30 C16 0.9593 2.7760 -0.5269 C.2 1 noname -0.0028 31 C17 0.4334 4.1626 1.4794 C.2 1 noname -0.0560 32 C18 1.2768 2.3085 3.6115 C.2 1 noname 0.1060 33 C19 0.5238 -0.0028 4.9279 C.3 1 noname -0.0289 34 C20 -11.8629 -0.3426 0.5142 C.2 1 noname 0.0220 35 C21 1.3401 3.9376 -1.2590 C.2 1 noname 0.0201 36 C22 0.8125 5.3411 0.7566 C.2 1 noname -0.0447 37 C23 1.2583 5.2036 -0.5949 C.2 1 noname -0.0103 38 C24 -11.3668 -1.4444 1.2013 C.2 1 noname 0.0229 39 C25 -13.2348 -0.1774 0.3637 C.2 1 noname 0.0229 40 C26 -12.2427 -2.3810 1.7378 C.2 1 noname -0.0034 41 C27 -14.1107 -1.1140 0.9002 C.2 1 noname -0.0034 42 C28 3.3648 3.4889 3.5592 C.3 1 noname 0.0457 43 C29 -13.6146 -2.2158 1.5872 C.2 1 noname 0.0155 44 H1 -4.3600 2.7350 -0.4069 H 1 noname 0.0623 45 H2 -6.2817 1.6230 -0.2264 H 1 noname 0.0457 46 H3 -5.4925 0.0430 -0.4474 H 1 noname 0.0457 47 H4 -3.7599 2.7042 -2.7188 H 1 noname 0.0294 48 H5 -2.3864 1.9122 -2.0610 H 1 noname 0.0294 49 H6 -3.3131 0.7742 -4.1245 H 1 noname 0.0280 50 H7 -3.2640 -0.3046 -2.6641 H 1 noname 0.0280 51 H8 -5.5811 0.5917 -4.2331 H 1 noname 0.0430 52 H9 -5.3570 -0.7689 -3.2039 H 1 noname 0.0430 53 H10 -7.7958 -0.0054 -3.1374 H 1 noname 0.0444 54 H11 -7.1537 -0.8764 -1.7241 H 1 noname 0.0444 55 H12 -8.6222 1.7985 -1.6502 H 1 noname 0.0455 56 H13 -7.9801 0.9275 -0.2370 H 1 noname 0.0455 57 H14 0.7839 0.8135 1.0973 H 1 noname 0.0457 58 H15 -10.0123 -0.0838 -2.1089 H 1 noname 0.1443 59 H16 -1.3521 -0.9910 3.6611 H 1 noname 0.1335 60 H17 -3.4187 -0.9188 2.4404 H 1 noname 0.0290 61 H18 -3.2209 -0.3552 0.7637 H 1 noname 0.0290 62 H19 -2.4435 -1.8667 1.2921 H 1 noname 0.0290 63 H20 0.9999 1.8628 -0.9796 H 1 noname 0.0659 64 H21 0.1048 4.2388 2.4420 H 1 noname 0.0625 65 H22 -0.3305 -0.0404 5.6039 H 1 noname 0.0290 66 H23 1.0373 -0.9642 4.9375 H 1 noname 0.0290 67 H24 1.2102 0.7790 5.2529 H 1 noname 0.0290 68 H25 0.7652 6.2596 1.1977 H 1 noname 0.0623 69 H26 1.5295 6.0426 -1.1076 H 1 noname 0.0656 70 H27 -10.3601 -1.5656 1.3118 H 1 noname 0.0639 71 H28 -13.5989 0.6311 -0.1405 H 1 noname 0.0639 72 H29 -11.8786 -3.1895 2.2419 H 1 noname 0.0638 73 H30 -15.1174 -0.9927 0.7897 H 1 noname 0.0638 74 H31 3.9668 4.0554 2.8487 H 1 noname 0.0536 75 H32 3.1019 4.1272 4.4028 H 1 noname 0.0536 76 H33 3.9353 2.6315 3.9164 H 1 noname 0.0536 77 H34 1.5026 2.7961 -3.9828 H 1 noname 0.2597 78 H35 1.5269 4.6342 -2.9532 H 1 noname 0.2774 @BOND 1 1 43 1 2 2 6 2 3 2 7 2 4 2 12 1 5 2 34 1 6 15 3 1 7 3 24 1 8 4 24 2 9 5 32 1 10 5 42 1 11 8 32 2 12 9 14 1 13 9 77 1 14 10 14 2 15 11 16 1 16 11 19 1 17 11 20 1 18 12 21 1 19 12 58 1 20 13 26 1 21 13 28 1 22 13 59 1 23 14 35 1 24 14 78 1 25 15 16 1 26 15 17 1 27 15 44 1 28 16 45 1 29 16 46 1 30 17 18 1 31 17 47 1 32 17 48 1 33 18 19 1 34 18 49 1 35 18 50 1 36 19 51 1 37 19 52 1 38 20 21 1 39 20 53 1 40 20 54 1 41 21 55 1 42 21 56 1 43 22 23 1 44 22 25 1 45 22 27 1 46 22 57 1 47 23 24 1 48 23 26 2 49 25 28 2 50 25 32 1 51 26 29 1 52 27 30 2 53 27 31 1 54 28 33 1 55 29 60 1 56 29 61 1 57 29 62 1 58 30 35 1 59 30 63 1 60 31 36 2 61 31 64 1 62 33 65 1 63 33 66 1 64 33 67 1 65 34 38 2 66 34 39 1 67 35 37 2 68 36 37 1 69 36 68 1 70 37 69 1 71 38 40 1 72 38 70 1 73 39 41 2 74 39 71 1 75 40 43 2 76 40 72 1 77 41 43 1 78 41 73 1 79 42 74 1 80 42 75 1 81 42 76 1 @SUBSTRUCTURE 1 noname 1