@MOLECULE 71587000 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9477 -4.5843 0.2320 O.3 1 noname -0.2179 2 O2 -2.5201 -3.3299 1.2451 O.2 1 noname -0.2546 3 O3 1.2199 3.5325 2.6356 O.3 1 noname -0.2775 4 C1 -1.0842 -2.3165 -1.6782 C.3 1 noname -0.0104 5 C2 -2.3068 -3.0469 -1.0773 C.3 1 noname 0.0515 6 C3 -3.4624 -2.0386 -0.8431 C.3 1 noname -0.0364 7 C4 -0.7839 -1.0718 -0.9600 C.2 1 noname -0.0545 8 C5 -3.0410 -0.7677 -0.0132 C.3 1 noname -0.0265 9 C6 -1.6199 -0.3709 -0.1513 C.2 1 noname -0.0473 10 C7 -1.3509 -2.0033 -3.1519 C.3 1 noname -0.0579 11 C8 0.5323 -0.5394 -1.1305 C.3 1 noname -0.0340 12 C9 -1.9312 -3.6603 0.1933 C.2 1 noname 0.1367 13 C10 -1.0297 0.6648 0.5769 C.2 1 noname -0.0544 14 C11 0.5454 0.4153 -2.3260 C.3 1 noname -0.0616 15 C12 -0.0101 0.2685 1.5180 C.2 1 noname -0.0396 16 C13 -1.3048 2.0689 0.3809 C.2 1 noname -0.0396 17 C14 0.7716 1.2224 2.2260 C.2 1 noname -0.0274 18 C15 -0.5463 3.0544 1.0900 C.2 1 noname -0.0274 19 C16 0.4851 2.6043 1.9868 C.2 1 noname 0.0001 20 C17 2.3580 3.8659 1.8546 C.3 1 noname 0.0423 21 H1 -0.2049 -2.9599 -1.6458 H 1 noname 0.0354 22 H2 -2.6268 -3.8689 -1.7176 H 1 noname 0.0415 23 H3 -4.2884 -2.5427 -0.3413 H 1 noname 0.0278 24 H4 -3.7548 -1.6759 -1.8285 H 1 noname 0.0278 25 H5 -3.6807 0.0721 -0.2847 H 1 noname 0.0316 26 H6 -3.2047 -0.9335 1.0516 H 1 noname 0.0316 27 H7 -0.4887 -1.4883 -3.5757 H 1 noname 0.0237 28 H8 -2.2314 -1.3662 -3.2344 H 1 noname 0.0237 29 H9 -1.5224 -2.9324 -3.6955 H 1 noname 0.0237 30 H10 0.8250 0.0013 -0.2304 H 1 noname 0.0310 31 H11 1.2336 -1.3546 -1.3088 H 1 noname 0.0310 32 H12 1.5487 0.8210 -2.4560 H 1 noname 0.0234 33 H13 -0.1559 1.2304 -2.1477 H 1 noname 0.0234 34 H14 0.2528 -0.1255 -3.2260 H 1 noname 0.0234 35 H15 0.1546 -0.7249 1.6803 H 1 noname 0.0629 36 H16 -2.0405 2.3587 -0.2635 H 1 noname 0.0629 37 H17 -0.3956 -4.6788 1.0362 H 1 noname 0.2213 38 H18 1.5038 0.9347 2.8752 H 1 noname 0.0650 39 H19 -0.7320 4.0493 0.9630 H 1 noname 0.0650 40 H20 2.9513 4.6154 2.3784 H 1 noname 0.0535 41 H21 2.0346 4.2654 0.8933 H 1 noname 0.0535 42 H22 2.9617 2.9730 1.6924 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 37 1 3 2 12 2 4 3 19 1 5 3 20 1 6 4 5 1 7 4 7 1 8 4 10 1 9 4 21 1 10 5 6 1 11 5 12 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 2 17 7 11 1 18 8 9 1 19 8 25 1 20 8 26 1 21 9 13 1 22 10 27 1 23 10 28 1 24 10 29 1 25 11 14 1 26 11 30 1 27 11 31 1 28 13 15 2 29 13 16 1 30 14 32 1 31 14 33 1 32 14 34 1 33 15 17 1 34 15 35 1 35 16 18 2 36 16 36 1 37 17 19 2 38 17 38 1 39 18 19 1 40 18 39 1 41 20 40 1 42 20 41 1 43 20 42 1 @SUBSTRUCTURE 1 noname 1