@MOLECULE 76967262 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8368 2.5929 1.7911 O.3 1 noname -0.2870 2 C1 -0.1221 -0.1238 0.3519 C.3 1 noname -0.0202 3 C2 1.3750 -0.6068 0.5109 C.3 1 noname -0.0265 4 C3 1.8436 0.7464 -0.1252 C.3 1 noname -0.0351 5 C4 -0.2836 1.3943 0.8488 C.3 1 noname 0.0263 6 C5 -0.1585 -0.0639 -1.2306 C.3 1 noname -0.0464 7 C6 1.0912 1.9964 0.4445 C.3 1 noname -0.0423 8 C7 1.2576 0.5843 -1.5661 C.3 1 noname -0.0493 9 C8 -1.2267 -1.0728 0.9217 C.3 1 noname -0.0585 10 C9 1.9897 -1.0855 1.9155 C.3 1 noname -0.0591 11 C10 1.7606 -1.9506 -0.2913 C.3 1 noname -0.0591 12 C11 -0.6681 1.6531 2.2922 C.2 1 noname -0.0381 13 C12 -1.9253 2.1605 2.6998 C.2 1 noname -0.0160 14 C13 0.2624 1.4414 3.3299 C.2 1 noname -0.0604 15 C14 -0.0877 1.2970 4.6890 C.2 1 noname -0.0765 16 C15 -2.2480 2.2656 4.0679 C.2 1 noname -0.0410 17 C16 -1.3673 1.7971 5.0784 C.2 1 noname -0.0614 18 C17 0.9304 0.6672 5.5804 C.3 1 noname -0.0045 19 C18 -1.8066 1.8990 6.4893 C.3 1 noname -0.0016 20 H1 2.9300 0.9018 -0.0750 H 1 noname 0.0308 21 H2 -1.0491 1.8837 0.2265 H 1 noname 0.0359 22 H3 -0.9817 0.5146 -1.6464 H 1 noname 0.0272 23 H4 -0.2949 -1.0712 -1.6184 H 1 noname 0.0272 24 H5 0.9655 2.7881 -0.3054 H 1 noname 0.0276 25 H6 1.6394 2.4884 1.2457 H 1 noname 0.0276 26 H7 1.1435 1.4917 -2.1511 H 1 noname 0.0270 27 H8 1.9781 -0.0073 -2.1147 H 1 noname 0.0270 28 H9 -2.2226 -0.6649 0.7326 H 1 noname 0.0236 29 H10 -1.1837 -2.0532 0.4494 H 1 noname 0.0236 30 H11 -1.1102 -1.2276 2.0000 H 1 noname 0.0236 31 H12 3.0654 -1.2699 1.7826 H 1 noname 0.0236 32 H13 1.4851 -2.0089 2.2358 H 1 noname 0.0236 33 H14 1.9720 -0.4437 2.7660 H 1 noname 0.0236 34 H15 2.8035 -2.2296 -0.1763 H 1 noname 0.0236 35 H16 1.0868 -2.7456 -0.0034 H 1 noname 0.0236 36 H17 1.6655 -1.9486 -1.3578 H 1 noname 0.0236 37 H18 1.2445 1.4625 3.0921 H 1 noname 0.0629 38 H19 -3.1533 2.6801 4.3117 H 1 noname 0.0653 39 H20 -3.6398 2.9059 2.2575 H 1 noname 0.2182 40 H21 0.5152 -0.2381 6.0233 H 1 noname 0.0280 41 H22 1.2033 1.3663 6.3709 H 1 noname 0.0280 42 H23 1.8161 0.4136 4.9979 H 1 noname 0.0280 43 H24 -1.7988 0.9088 6.9447 H 1 noname 0.0280 44 H25 -2.8161 2.3083 6.5268 H 1 noname 0.0280 45 H26 -1.1281 2.5551 7.0346 H 1 noname 0.0280 @BOND 1 1 13 1 2 1 39 1 3 2 3 1 4 2 5 1 5 2 6 1 6 2 9 1 7 3 4 1 8 3 10 1 9 3 11 1 10 4 7 1 11 4 8 1 12 4 20 1 13 5 7 1 14 5 12 1 15 5 21 1 16 6 8 1 17 6 22 1 18 6 23 1 19 7 24 1 20 7 25 1 21 8 26 1 22 8 27 1 23 9 28 1 24 9 29 1 25 9 30 1 26 10 31 1 27 10 32 1 28 10 33 1 29 11 34 1 30 11 35 1 31 11 36 1 32 12 13 1 33 12 14 2 34 13 16 2 35 14 15 1 36 14 37 1 37 15 17 2 38 15 18 1 39 16 17 1 40 16 38 1 41 17 19 1 42 18 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 19 45 1 @SUBSTRUCTURE 1 noname 1