@MOLECULE 72941809 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 1.3877 0.6547 1.1358 O.3 1 noname -0.2112 2 O2 3.9111 -1.6978 -1.7131 O.3 1 noname -0.2055 3 O3 3.6147 2.2795 3.2139 O.3 1 noname -0.2666 4 O4 4.2530 5.7935 6.3936 O.3 1 noname -0.2723 5 O5 0.4514 0.7540 5.5897 O.2 1 noname -0.2854 6 O6 0.9591 -1.5699 4.4194 O.2 1 noname -0.2897 7 O7 1.3102 2.7030 8.8189 O.3 1 noname -0.2086 8 O8 -0.3361 2.4441 7.2686 O.2 1 noname -0.2564 9 O9 4.7120 -3.3232 -3.0160 O.2 1 noname -0.2551 10 C1 2.0047 -1.2503 -0.2537 C.3 1 noname 0.0213 11 C2 3.4984 -0.9402 -0.5633 C.3 1 noname 0.0705 12 C3 1.5410 -0.6989 1.0379 C.2 1 noname 0.0137 13 C4 3.7192 0.5272 -0.9615 C.3 1 noname -0.0376 14 C5 1.2084 0.5781 3.5259 C.2 1 noname 0.1094 15 C6 2.1060 2.3611 5.2242 C.2 1 noname 0.0459 16 C7 1.3281 -1.4841 2.1807 C.2 1 noname 0.0698 17 C8 1.2809 1.2426 4.7936 C.2 1 noname 0.1155 18 C9 1.1492 -0.8386 3.4209 C.2 1 noname 0.1128 19 C10 1.8202 3.0415 6.4835 C.2 1 noname 0.0529 20 C11 1.1784 1.3007 2.3235 C.2 1 noname 0.0388 21 C12 3.2173 2.8195 4.4257 C.2 1 noname 0.0643 22 C13 2.5578 4.1992 6.8243 C.2 1 noname 0.0210 23 C14 3.9466 3.9610 4.8697 C.2 1 noname 0.0315 24 C15 3.6020 4.6622 6.0317 C.2 1 noname 0.0427 25 C16 0.8705 2.6938 7.5118 C.2 1 noname 0.1004 26 C17 4.4615 -2.9451 -1.8498 C.2 1 noname 0.1393 27 C18 4.7729 -3.8634 -0.7468 C.3 1 noname 0.0220 28 C19 4.3791 1.0862 3.3384 C.3 1 noname 0.0423 29 C20 5.3467 5.4613 7.2362 C.3 1 noname 0.0423 30 C21 0.5768 2.4576 10.0236 C.3 1 noname 0.0457 31 H1 1.3791 -0.8648 -1.0588 H 1 noname 0.0363 32 H2 1.9631 -2.3352 -0.1576 H 1 noname 0.0363 33 H3 4.1486 -1.1453 0.2967 H 1 noname 0.0611 34 H4 3.4274 1.1757 -0.1354 H 1 noname 0.0257 35 H5 3.1147 0.7608 -1.8379 H 1 noname 0.0257 36 H6 4.7723 0.6861 -1.1937 H 1 noname 0.0257 37 H7 1.3299 -2.5132 2.1494 H 1 noname 0.0688 38 H8 1.0742 2.3149 2.3116 H 1 noname 0.0910 39 H9 2.3429 4.7272 7.6846 H 1 noname 0.0658 40 H10 4.7329 4.3208 4.3187 H 1 noname 0.0678 41 H11 3.8595 -4.0976 -0.2002 H 1 noname 0.0336 42 H12 5.2016 -4.7816 -1.1485 H 1 noname 0.0336 43 H13 5.4889 -3.3925 -0.0732 H 1 noname 0.0336 44 H14 4.6525 0.7248 2.3470 H 1 noname 0.0535 45 H15 3.7877 0.3277 3.8513 H 1 noname 0.0535 46 H16 5.2828 1.2917 3.9121 H 1 noname 0.0535 47 H17 5.8706 6.3717 7.5275 H 1 noname 0.0535 48 H18 4.9777 4.9535 8.1273 H 1 noname 0.0535 49 H19 6.0313 4.8037 6.7006 H 1 noname 0.0535 50 H20 1.2446 2.5482 10.8803 H 1 noname 0.0536 51 H21 -0.2295 3.1855 10.1128 H 1 noname 0.0536 52 H22 0.1571 1.4520 9.9949 H 1 noname 0.0536 @BOND 1 1 12 1 2 1 20 1 3 11 2 1 4 2 26 1 5 3 21 1 6 3 28 1 7 4 24 1 8 4 29 1 9 5 17 2 10 6 18 2 11 7 25 1 12 7 30 1 13 8 25 2 14 9 26 2 15 10 11 1 16 10 12 1 17 10 31 1 18 10 32 1 19 11 13 1 20 11 33 1 21 12 16 2 22 13 34 1 23 13 35 1 24 13 36 1 25 14 17 1 26 14 18 1 27 14 20 2 28 15 17 1 29 15 19 2 30 15 21 1 31 16 18 1 32 16 37 1 33 19 22 1 34 19 25 1 35 20 38 1 36 21 23 2 37 22 24 2 38 22 39 1 39 23 24 1 40 23 40 1 41 26 27 1 42 27 41 1 43 27 42 1 44 27 43 1 45 28 44 1 46 28 45 1 47 28 46 1 48 29 47 1 49 29 48 1 50 29 49 1 51 30 50 1 52 30 51 1 53 30 52 1 @SUBSTRUCTURE 1 noname 1