@MOLECULE 66829720 51 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6765 1.6575 -0.5951 Cl 1 noname -0.0691 2 Cl2 -1.1045 3.6591 1.0122 Cl 1 noname -0.0691 3 O1 1.6980 6.2277 -3.0109 O.3 1 noname -0.2496 4 O2 2.7622 8.7525 -2.9897 O.3 1 noname -0.2562 5 O3 3.9352 9.7257 -0.7127 O.3 1 noname -0.2638 6 O4 1.2561 4.1953 -1.7943 O.2 1 noname -0.2932 7 O5 -1.2423 5.2073 -4.1386 O.2 1 noname -0.2877 8 N1 0.1176 6.4461 -5.4228 N.3 1 noname -0.0718 9 N2 0.0253 0.0747 -0.3240 N.2 1 noname -0.2351 10 C1 2.3311 5.9201 -0.7447 C.2 1 noname 0.0038 11 C2 2.2759 6.7072 -1.8890 C.2 1 noname 0.0701 12 C3 1.8492 3.8125 0.4465 C.3 1 noname 0.0391 13 C4 1.7912 4.6393 -0.7555 C.2 1 noname 0.1066 14 C5 2.8158 7.9881 -1.8783 C.2 1 noname 0.0608 15 C6 2.9262 6.4138 0.4104 C.2 1 noname -0.0137 16 C7 3.4108 8.4818 -0.7232 C.2 1 noname 0.0497 17 C8 1.2196 2.5223 0.1805 C.2 1 noname 0.0312 18 C9 0.0293 5.5841 -6.5352 C.3 1 noname 0.0025 19 C10 3.4660 7.6946 0.4212 C.2 1 noname -0.0221 20 C11 0.3159 6.5534 -3.0077 C.3 1 noname 0.1269 21 C12 1.4288 5.3391 -7.1028 C.3 1 noname -0.0430 22 C13 -0.3091 6.0349 -4.2210 C.2 1 noname 0.0505 23 C14 2.0257 1.4498 -0.3164 C.2 1 noname 0.0373 24 C15 -0.1821 2.3741 0.4258 C.2 1 noname 0.0373 25 C16 1.3330 4.4038 -8.3099 C.3 1 noname -0.0642 26 C17 1.3837 0.1911 -0.5701 C.2 1 noname 0.0307 27 C18 -0.7779 1.0961 0.1566 C.2 1 noname 0.0307 28 C19 3.9229 8.5268 -3.7759 C.3 1 noname 0.0425 29 C20 2.9395 10.6557 -0.3125 C.3 1 noname 0.0424 30 H1 1.3217 4.3138 1.2580 H 1 noname 0.0401 31 H2 2.8899 3.6572 0.7308 H 1 noname 0.0401 32 H3 2.9666 5.8362 1.2501 H 1 noname 0.0632 33 H4 -0.5982 6.0413 -7.3002 H 1 noname 0.0432 34 H5 -0.4085 4.6351 -6.2256 H 1 noname 0.0432 35 H6 3.9027 8.0569 1.2688 H 1 noname 0.0651 36 H7 -0.1605 6.1076 -2.1345 H 1 noname 0.0670 37 H8 0.1979 7.6365 -2.9726 H 1 noname 0.0670 38 H9 1.8666 6.2881 -7.4124 H 1 noname 0.0277 39 H10 2.0563 4.8819 -6.3378 H 1 noname 0.0277 40 H11 0.4872 7.3368 -5.5276 H 1 noname 0.1310 41 H12 2.3300 4.2293 -8.7143 H 1 noname 0.0231 42 H13 0.7055 4.8610 -9.0749 H 1 noname 0.0231 43 H14 0.8952 3.4548 -8.0003 H 1 noname 0.0231 44 H15 1.9174 -0.6024 -0.9248 H 1 noname 0.0855 45 H16 -1.7736 0.9429 0.3162 H 1 noname 0.0855 46 H17 3.8796 9.1440 -4.6732 H 1 noname 0.0535 47 H18 3.9705 7.4755 -4.0600 H 1 noname 0.0535 48 H19 4.8096 8.7875 -3.1980 H 1 noname 0.0535 49 H20 3.3628 11.6601 -0.3040 H 1 noname 0.0535 50 H21 2.1053 10.6189 -1.0131 H 1 noname 0.0535 51 H22 2.5860 10.4020 0.6869 H 1 noname 0.0535 @BOND 1 1 23 1 2 2 24 1 3 3 11 1 4 3 20 1 5 4 14 1 6 4 28 1 7 5 16 1 8 5 29 1 9 6 13 2 10 7 22 2 11 8 18 1 12 8 22 1 13 8 40 1 14 9 26 2 15 9 27 1 16 10 11 2 17 10 13 1 18 10 15 1 19 11 14 1 20 12 13 1 21 12 17 1 22 12 30 1 23 12 31 1 24 14 16 2 25 15 19 2 26 15 32 1 27 16 19 1 28 17 23 2 29 17 24 1 30 18 21 1 31 18 33 1 32 18 34 1 33 19 35 1 34 20 22 1 35 20 36 1 36 20 37 1 37 21 25 1 38 21 38 1 39 21 39 1 40 23 26 1 41 24 27 2 42 25 41 1 43 25 42 1 44 25 43 1 45 26 44 1 46 27 45 1 47 28 46 1 48 28 47 1 49 28 48 1 50 29 49 1 51 29 50 1 52 29 51 1 @SUBSTRUCTURE 1 noname 1