@MOLECULE 91617971 73 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.3622 5.3537 -0.1476 Cl 1 noname -0.0839 2 O1 0.8036 -3.5874 1.7934 O.3 1 noname -0.3408 3 O2 -1.8166 -0.8461 -0.0887 O.3 1 noname -0.3621 4 O3 1.4049 -5.3777 3.1888 O.3 1 noname -0.3332 5 O4 1.7288 -1.8956 -0.3133 O.3 1 noname -0.3871 6 O5 -2.3398 -3.4301 1.8601 O.3 1 noname -0.3874 7 O6 -1.8099 -5.7186 1.3066 O.3 1 noname -0.3849 8 O7 -0.7653 -8.1206 0.8574 O.3 1 noname -0.3873 9 O8 1.3491 -8.8114 2.8967 O.3 1 noname -0.3869 10 O9 -3.4069 0.8909 1.7486 O.3 1 noname -0.3934 11 O10 4.0532 -5.0532 2.0634 O.3 1 noname -0.2098 12 O11 3.2389 -6.2839 0.4489 O.2 1 noname -0.2442 13 O12 -6.5361 4.6274 -2.8609 O.3 1 noname -0.2760 14 C1 -0.1328 -2.7725 1.0257 C.3 1 noname 0.1181 15 C2 0.6034 -1.5013 0.4849 C.3 1 noname 0.1133 16 C3 -1.4186 -2.3776 1.8270 C.3 1 noname 0.1114 17 C4 -0.4108 -0.6302 -0.3355 C.3 1 noname 0.1117 18 C5 -2.2524 -1.2037 1.2515 C.3 1 noname 0.1101 19 C6 0.3056 -4.8059 2.4249 C.3 1 noname 0.1875 20 C7 -0.4046 -5.8151 1.4361 C.3 1 noname 0.1334 21 C8 -0.2272 -7.2623 1.8826 C.3 1 noname 0.1139 22 C9 1.2606 -7.6429 2.0830 C.3 1 noname 0.1186 23 C10 2.1642 -6.4734 2.6386 C.3 1 noname 0.1743 24 C11 -0.2192 0.8578 -0.3530 C.2 1 noname -0.0376 25 C12 -2.4543 -0.0294 2.2564 C.3 1 noname 0.0721 26 C13 -0.5233 1.5619 -1.5980 C.2 1 noname -0.0381 27 C14 0.1512 1.5526 0.8743 C.2 1 noname -0.0436 28 C15 3.1653 -5.9656 1.6637 C.2 1 noname 0.1515 29 C16 -0.4761 2.9695 -1.5334 C.2 1 noname -0.0172 30 C17 0.1071 2.9432 0.8517 C.2 1 noname -0.0242 31 C18 -0.2105 3.6672 -0.3179 C.2 1 noname -0.0131 32 C19 -0.9229 3.6978 -2.7464 C.3 1 noname 0.0429 33 C20 -2.3831 3.9581 -2.7398 C.2 1 noname -0.0654 34 C21 -2.9588 4.7044 -3.8062 C.2 1 noname -0.0494 35 C22 -3.2654 3.4839 -1.7165 C.2 1 noname -0.0494 36 C23 -4.3527 4.9311 -3.8512 C.2 1 noname -0.0307 37 C24 -4.6380 3.7056 -1.7569 C.2 1 noname -0.0307 38 C25 -5.1997 4.4232 -2.8343 C.2 1 noname -0.0038 39 C26 -7.1504 3.5470 -3.5620 C.3 1 noname 0.0505 40 C27 -8.6555 3.7863 -3.5951 C.3 1 noname -0.0410 41 H1 -0.4148 -3.3343 0.1327 H 1 noname 0.0661 42 H2 1.0187 -0.9865 1.3423 H 1 noname 0.0660 43 H3 -1.1525 -2.1985 2.8682 H 1 noname 0.0657 44 H4 -0.3130 -0.9959 -1.3576 H 1 noname 0.0683 45 H5 -3.2892 -1.5207 1.0905 H 1 noname 0.0656 46 H6 -0.3575 -4.5133 3.2298 H 1 noname 0.0951 47 H7 0.0291 -5.6593 0.4408 H 1 noname 0.0682 48 H8 -0.7758 -7.4419 2.8072 H 1 noname 0.0658 49 H9 1.5716 -7.9877 1.1058 H 1 noname 0.0662 50 H10 2.7355 -6.8741 3.4878 H 1 noname 0.0743 51 H11 -2.7870 -0.4049 3.2246 H 1 noname 0.0591 52 H12 -1.5368 0.4815 2.4535 H 1 noname 0.0591 53 H13 2.1672 -1.0697 -0.6039 H 1 noname 0.2107 54 H14 -1.9626 -4.0928 2.4329 H 1 noname 0.2106 55 H15 -0.8374 1.0485 -2.4388 H 1 noname 0.0630 56 H16 0.4346 1.0716 1.7300 H 1 noname 0.0627 57 H17 -2.2296 -5.8708 2.1790 H 1 noname 0.2108 58 H18 -0.6602 -9.0570 1.1268 H 1 noname 0.2106 59 H19 2.2909 -9.0511 3.0227 H 1 noname 0.2107 60 H20 -3.5258 1.6242 2.3879 H 1 noname 0.2101 61 H21 0.3131 3.4394 1.7296 H 1 noname 0.0638 62 H22 -0.6607 3.1213 -3.6335 H 1 noname 0.0366 63 H23 -0.4598 4.6817 -2.8205 H 1 noname 0.0366 64 H24 4.5423 -4.5843 1.3601 H 1 noname 0.2214 65 H25 -2.3826 5.0865 -4.5751 H 1 noname 0.0626 66 H26 -2.9542 2.9448 -0.9054 H 1 noname 0.0626 67 H27 -4.7643 5.4579 -4.6255 H 1 noname 0.0650 68 H28 -5.2210 3.3269 -0.9976 H 1 noname 0.0650 69 H29 -6.9426 2.6117 -3.0423 H 1 noname 0.0568 70 H30 -6.7344 3.4744 -4.5668 H 1 noname 0.0568 71 H31 -9.1417 2.9691 -4.1279 H 1 noname 0.0254 72 H32 -9.0383 3.8341 -2.5757 H 1 noname 0.0254 73 H33 -8.8627 4.7269 -4.1055 H 1 noname 0.0254 @BOND 1 1 31 1 2 14 2 1 3 19 2 1 4 3 17 1 5 3 18 1 6 4 19 1 7 4 23 1 8 15 5 1 9 5 53 1 10 16 6 1 11 6 54 1 12 20 7 1 13 7 57 1 14 21 8 1 15 8 58 1 16 22 9 1 17 9 59 1 18 10 25 1 19 10 60 1 20 11 28 1 21 11 64 1 22 12 28 2 23 13 38 1 24 13 39 1 25 14 15 1 26 14 16 1 27 14 41 1 28 15 17 1 29 15 42 1 30 16 18 1 31 16 43 1 32 17 24 1 33 17 44 1 34 18 25 1 35 18 45 1 36 19 20 1 37 19 46 1 38 20 21 1 39 20 47 1 40 21 22 1 41 21 48 1 42 22 23 1 43 22 49 1 44 23 28 1 45 23 50 1 46 24 26 2 47 24 27 1 48 25 51 1 49 25 52 1 50 26 29 1 51 26 55 1 52 27 30 2 53 27 56 1 54 29 31 2 55 29 32 1 56 30 31 1 57 30 61 1 58 32 33 1 59 32 62 1 60 32 63 1 61 33 34 2 62 33 35 1 63 34 36 1 64 34 65 1 65 35 37 2 66 35 66 1 67 36 38 2 68 36 67 1 69 37 38 1 70 37 68 1 71 39 40 1 72 39 69 1 73 39 70 1 74 40 71 1 75 40 72 1 76 40 73 1 @SUBSTRUCTURE 1 noname 1