@MOLECULE 71586995 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.9506 0.7874 -1.6217 Cl 1 noname -0.0780 2 Cl2 3.6048 1.7663 -0.0238 Cl 1 noname -0.0780 3 Cl3 3.7391 1.9338 -2.6767 Cl 1 noname -0.0780 4 O1 4.9063 4.6024 -0.5914 O.3 1 noname -0.3442 5 O2 6.3143 3.0837 0.4855 O.3 1 noname -0.1827 6 O3 5.5015 6.5249 -11.5109 O.3 1 noname -0.1515 7 O4 7.7735 3.3618 2.1855 O.2 1 noname -0.2527 8 O5 4.7973 7.2269 -13.5222 O.2 1 noname -0.2510 9 C1 5.2633 5.4874 -2.9572 C.3 1 noname -0.0030 10 C2 4.2573 6.4005 -3.7104 C.3 1 noname -0.0300 11 C3 4.8569 6.9465 -5.0541 C.3 1 noname -0.0307 12 C4 4.2958 5.1297 -1.7631 C.3 1 noname 0.0666 13 C5 5.1611 5.6724 -5.9500 C.3 1 noname 0.0138 14 C6 5.6497 4.3074 -3.9157 C.3 1 noname -0.0445 15 C7 3.6516 7.3399 -2.6184 C.3 1 noname -0.0470 16 C8 6.2185 4.7462 -5.2680 C.3 1 noname -0.0454 17 C9 3.4113 6.3754 -1.4249 C.3 1 noname -0.0258 18 C10 3.9286 8.0226 -5.7027 C.3 1 noname -0.0455 19 C11 6.6105 6.2030 -2.5572 C.3 1 noname -0.0569 20 C12 5.4402 5.9612 -7.3695 C.2 1 noname -0.0608 21 C13 3.8285 7.9729 -7.2378 C.3 1 noname 0.0084 22 C14 4.7529 7.0530 -7.9510 C.2 1 noname -0.0453 23 C15 6.2647 5.1334 -8.1911 C.2 1 noname -0.0508 24 C16 5.6353 3.3616 -0.7696 C.3 1 noname 0.2138 25 C17 4.8973 7.2658 -9.3196 C.2 1 noname -0.0231 26 C18 6.3438 5.3481 -9.5735 C.2 1 noname -0.0273 27 C19 5.6005 6.3917 -10.1541 C.2 1 noname -0.0019 28 C20 4.8088 2.0910 -1.2623 C.3 1 noname 0.2410 29 C21 7.1933 3.8639 1.1977 C.2 1 noname 0.1483 30 C22 4.5078 7.0374 -12.3241 C.2 1 noname 0.1561 31 C23 7.4961 5.2741 0.9081 C.3 1 noname 0.0221 32 C24 3.0962 7.2702 -11.9570 C.3 1 noname 0.0224 33 H1 3.3876 5.8010 -4.0451 H 1 noname 0.0312 34 H2 5.8065 7.4629 -4.8824 H 1 noname 0.0312 35 H3 3.5669 4.4004 -2.0766 H 1 noname 0.0610 36 H4 4.2241 5.0976 -6.0196 H 1 noname 0.0355 37 H5 4.7701 3.7260 -4.1797 H 1 noname 0.0273 38 H6 6.4275 3.6481 -3.5499 H 1 noname 0.0273 39 H7 2.7044 7.8086 -2.9441 H 1 noname 0.0270 40 H8 4.3447 8.1372 -2.3320 H 1 noname 0.0270 41 H9 6.3522 3.8088 -5.8224 H 1 noname 0.0273 42 H10 7.2129 5.2235 -5.2026 H 1 noname 0.0273 43 H11 2.3418 6.1089 -1.3979 H 1 noname 0.0293 44 H12 3.6339 6.8568 -0.4577 H 1 noname 0.0293 45 H13 2.9080 7.9409 -5.3180 H 1 noname 0.0273 46 H14 4.3050 9.0151 -5.4094 H 1 noname 0.0273 47 H15 7.3332 5.4801 -2.2249 H 1 noname 0.0237 48 H16 7.0925 6.7446 -3.3754 H 1 noname 0.0237 49 H17 6.4567 6.9160 -1.7488 H 1 noname 0.0237 50 H18 2.8001 7.7159 -7.5245 H 1 noname 0.0316 51 H19 4.0294 8.9868 -7.5862 H 1 noname 0.0316 52 H20 6.8037 4.3396 -7.8346 H 1 noname 0.0626 53 H21 6.4836 3.5241 -1.4317 H 1 noname 0.0975 54 H22 4.4617 8.0702 -9.7339 H 1 noname 0.0653 55 H23 6.9003 4.7077 -10.1437 H 1 noname 0.0650 56 H24 7.6262 5.4128 -0.1699 H 1 noname 0.0336 57 H25 8.4117 5.5626 1.4246 H 1 noname 0.0336 58 H26 6.6427 5.8930 1.1851 H 1 noname 0.0336 59 H27 2.6373 6.3268 -11.6614 H 1 noname 0.0336 60 H28 2.5614 7.6821 -12.8128 H 1 noname 0.0336 61 H29 3.0483 7.9737 -11.1257 H 1 noname 0.0336 @BOND 1 1 28 1 2 2 28 1 3 3 28 1 4 12 4 1 5 4 24 1 6 5 24 1 7 5 29 1 8 6 27 1 9 6 30 1 10 7 29 2 11 8 30 2 12 9 10 1 13 9 12 1 14 9 14 1 15 9 19 1 16 10 11 1 17 10 15 1 18 10 33 1 19 11 13 1 20 11 18 1 21 11 34 1 22 12 17 1 23 12 35 1 24 13 16 1 25 13 20 1 26 13 36 1 27 14 16 1 28 14 37 1 29 14 38 1 30 15 17 1 31 15 39 1 32 15 40 1 33 16 41 1 34 16 42 1 35 17 43 1 36 17 44 1 37 18 21 1 38 18 45 1 39 18 46 1 40 19 47 1 41 19 48 1 42 19 49 1 43 20 22 2 44 20 23 1 45 21 22 1 46 21 50 1 47 21 51 1 48 22 25 1 49 23 26 2 50 23 52 1 51 24 28 1 52 24 53 1 53 25 27 2 54 25 54 1 55 26 27 1 56 26 55 1 57 29 31 1 58 30 32 1 59 31 56 1 60 31 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 @SUBSTRUCTURE 1 noname 1