@MOLECULE 71750757 82 84 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7361 1.4405 -2.7433 O.3 1 noname -0.1977 2 O2 -0.3059 -1.7425 -3.3091 O.2 1 noname -0.2882 3 O3 -1.1374 2.1090 -0.6092 O.2 1 noname -0.2470 4 O4 1.8870 -0.0357 4.7204 O.3 1 noname -0.2671 5 O5 4.2833 0.1866 3.2079 O.3 1 noname -0.2670 6 O6 -1.0535 -5.8981 -1.2829 O.3 1 noname -0.2024 7 O7 1.2180 -5.6146 -1.1755 O.2 1 noname -0.2478 8 N1 0.5105 -0.7562 -1.4778 N.3 1 noname -0.0521 9 N2 1.2835 -3.9309 -3.3293 N.3 1 noname -0.2949 10 C1 -0.7635 -0.2537 -0.9494 C.3 1 noname 0.1074 11 C2 -0.7926 -0.4211 0.6200 C.3 1 noname -0.0017 12 C3 1.7285 -0.2056 -0.9308 C.3 1 noname 0.0322 13 C4 0.5380 -0.2049 1.2729 C.2 1 noname -0.0472 14 C5 1.7384 -0.0847 0.5334 C.2 1 noname -0.0454 15 C6 0.6104 -1.7098 -2.4644 C.2 1 noname 0.0555 16 C7 1.6636 -2.7820 -2.5036 C.3 1 noname 0.0794 17 C8 -0.9198 1.1611 -1.4103 C.2 1 noname 0.1511 18 C9 0.6207 -0.1648 2.6804 C.2 1 noname -0.0147 19 C10 2.9833 0.0409 1.1960 C.2 1 noname -0.0122 20 C11 0.0590 -4.6753 -3.0208 C.3 1 noname 0.0948 21 C12 -0.3994 2.6933 -3.3899 C.3 1 noname 0.0697 22 C13 3.0153 -2.4038 -3.1492 C.3 1 noname -0.0412 23 C14 1.8628 -0.0623 3.3499 C.2 1 noname 0.0273 24 C15 3.0596 0.0804 2.6006 C.2 1 noname 0.0281 25 C16 -0.0768 -5.6183 -4.1902 C.3 1 noname -0.0240 26 C17 -0.3146 -5.0113 -5.5950 C.3 1 noname -0.0259 27 C18 0.1318 -5.4493 -1.7782 C.2 1 noname 0.1489 28 C19 0.6361 2.2878 -4.4416 C.3 1 noname -0.0357 29 C20 -1.6194 3.3141 -4.0896 C.3 1 noname -0.0357 30 C21 0.2945 3.7947 -2.5543 C.3 1 noname -0.0357 31 C22 -0.5654 -6.0267 -6.6440 C.2 1 noname -0.0549 32 C23 2.0374 -1.3600 5.2476 C.3 1 noname 0.0424 33 C24 4.6282 1.5644 3.4114 C.3 1 noname 0.0424 34 C25 -0.6569 -5.5923 -7.9882 C.2 1 noname -0.0572 35 C26 -0.7272 -7.4134 -6.3613 C.2 1 noname -0.0572 36 C27 -1.3764 -6.2128 0.0703 C.3 1 noname 0.0536 37 C28 -0.9088 -6.5332 -9.0070 C.2 1 noname -0.0605 38 C29 -0.9751 -8.3412 -7.3714 C.2 1 noname -0.0605 39 C30 -1.0672 -7.8981 -8.6961 C.2 1 noname -0.0616 40 C31 -2.6134 -5.3730 0.4154 C.3 1 noname -0.0409 41 H1 -1.6120 -0.8577 -1.3226 H 1 noname 0.0584 42 H2 -1.4909 0.2968 1.0627 H 1 noname 0.0338 43 H3 -1.1644 -1.4282 0.8852 H 1 noname 0.0338 44 H4 1.9156 0.7714 -1.3993 H 1 noname 0.0486 45 H5 2.5610 -0.8471 -1.1113 H 1 noname 0.0486 46 H6 1.8227 -3.1643 -1.4926 H 1 noname 0.0559 47 H7 -0.2352 -0.2219 3.2317 H 1 noname 0.0654 48 H8 3.8524 0.0579 0.6633 H 1 noname 0.0654 49 H9 2.0595 -4.5784 -3.3649 H 1 noname 0.1237 50 H10 -0.8241 -4.0360 -2.9966 H 1 noname 0.0574 51 H11 3.7621 -2.0864 -2.4225 H 1 noname 0.0251 52 H12 2.8594 -1.6105 -3.8802 H 1 noname 0.0251 53 H13 3.4177 -3.2901 -3.6399 H 1 noname 0.0251 54 H14 -0.8526 -6.3534 -3.9760 H 1 noname 0.0291 55 H15 0.8276 -6.2248 -4.2387 H 1 noname 0.0291 56 H16 -1.1537 -4.3169 -5.5534 H 1 noname 0.0316 57 H17 0.5099 -4.3639 -5.8936 H 1 noname 0.0316 58 H18 -1.3285 4.2519 -4.5630 H 1 noname 0.0259 59 H19 -2.4014 3.5053 -3.3548 H 1 noname 0.0259 60 H20 -1.9933 2.6254 -4.8472 H 1 noname 0.0259 61 H21 0.4781 4.6662 -3.1828 H 1 noname 0.0259 62 H22 -0.3480 4.0771 -1.7203 H 1 noname 0.0259 63 H23 1.2424 3.4171 -2.1710 H 1 noname 0.0259 64 H24 0.9596 3.1710 -4.9924 H 1 noname 0.0259 65 H25 0.1912 1.5716 -5.1324 H 1 noname 0.0259 66 H26 1.4950 1.8320 -3.9490 H 1 noname 0.0259 67 H27 2.0544 -1.3179 6.3366 H 1 noname 0.0535 68 H28 1.2012 -1.9783 4.9209 H 1 noname 0.0535 69 H29 2.9710 -1.7911 4.8860 H 1 noname 0.0535 70 H30 -0.5439 -4.6000 -8.2518 H 1 noname 0.0625 71 H31 -0.6745 -7.8058 -5.4186 H 1 noname 0.0625 72 H32 5.6031 1.6273 3.8948 H 1 noname 0.0535 73 H33 3.8775 2.0372 4.0447 H 1 noname 0.0535 74 H34 4.6660 2.0754 2.4493 H 1 noname 0.0535 75 H35 -1.6228 -7.2717 0.1482 H 1 noname 0.0570 76 H36 -0.5323 -5.9974 0.7255 H 1 noname 0.0570 77 H37 -0.9772 -6.2192 -9.9758 H 1 noname 0.0622 78 H38 -1.0863 -9.3267 -7.1201 H 1 noname 0.0622 79 H39 -1.2516 -8.5803 -9.4282 H 1 noname 0.0622 80 H40 -2.9112 -5.5709 1.4450 H 1 noname 0.0254 81 H41 -3.4304 -5.6366 -0.2563 H 1 noname 0.0254 82 H42 -2.3773 -4.3149 0.3024 H 1 noname 0.0254 @BOND 1 1 17 1 2 1 21 1 3 2 15 2 4 3 17 2 5 4 23 1 6 4 32 1 7 5 24 1 8 5 33 1 9 6 27 1 10 6 36 1 11 7 27 2 12 8 10 1 13 8 12 1 14 8 15 1 15 16 9 1 16 20 9 1 17 9 49 1 18 10 11 1 19 10 17 1 20 10 41 1 21 11 13 1 22 11 42 1 23 11 43 1 24 12 14 1 25 12 44 1 26 12 45 1 27 13 14 1 28 13 18 2 29 14 19 2 30 15 16 1 31 16 22 1 32 16 46 1 33 18 23 1 34 18 47 1 35 19 24 1 36 19 48 1 37 20 25 1 38 20 27 1 39 20 50 1 40 21 28 1 41 21 29 1 42 21 30 1 43 22 51 1 44 22 52 1 45 22 53 1 46 23 24 2 47 25 26 1 48 25 54 1 49 25 55 1 50 26 31 1 51 26 56 1 52 26 57 1 53 28 64 1 54 28 65 1 55 28 66 1 56 29 58 1 57 29 59 1 58 29 60 1 59 30 61 1 60 30 62 1 61 30 63 1 62 31 34 2 63 31 35 1 64 32 67 1 65 32 68 1 66 32 69 1 67 33 72 1 68 33 73 1 69 33 74 1 70 34 37 1 71 34 70 1 72 35 38 2 73 35 71 1 74 36 40 1 75 36 75 1 76 36 76 1 77 37 39 2 78 37 77 1 79 38 39 1 80 38 78 1 81 39 79 1 82 40 80 1 83 40 81 1 84 40 82 1 @SUBSTRUCTURE 1 noname 1