@MOLECULE 71587727 65 68 1 SMALL USER_CHARGES @ATOM 1 S1 -1.7700 -1.9374 4.9977 S.3 1 noname -0.2182 2 O1 -0.6650 1.0065 4.4678 O.3 1 noname -0.3892 3 O2 -0.0948 -1.0722 2.5872 O.3 1 noname -0.2689 4 O3 5.8978 8.2851 7.7733 O.3 1 noname -0.1716 5 N1 0.9955 3.1658 4.4487 N.3 1 noname -0.3087 6 N2 6.7481 8.7114 9.9431 N.2 1 noname -0.2109 7 N3 3.0888 6.1185 8.5541 N.1 1 noname -0.1790 8 C1 2.0848 3.8684 5.0520 C.3 1 noname 0.0167 9 C2 1.7689 5.3336 5.4426 C.3 1 noname 0.0148 10 C3 3.2926 3.8399 4.1132 C.3 1 noname -0.0468 11 C4 2.5599 3.1037 6.2892 C.3 1 noname -0.0468 12 C5 1.5715 1.8474 4.2109 C.3 1 noname 0.0241 13 C6 2.8730 6.1076 6.0747 C.2 1 noname -0.0597 14 C7 0.4374 1.0647 3.5701 C.3 1 noname 0.0904 15 C8 0.9377 -0.3330 3.2597 C.3 1 noname 0.0806 16 C9 2.5834 7.4699 6.3906 C.2 1 noname -0.0500 17 C10 4.1661 5.5194 6.2755 C.2 1 noname -0.0500 18 C11 3.6499 8.2857 6.8743 C.2 1 noname -0.0214 19 C12 5.2377 6.2986 6.7370 C.2 1 noname -0.0214 20 C13 4.9297 7.6556 7.0459 C.2 1 noname -0.0009 21 C14 0.2891 -2.3607 2.3777 C.2 1 noname 0.0190 22 C15 0.1275 -3.3744 3.3950 C.2 1 noname -0.0064 23 C16 0.8595 -2.6662 1.0969 C.2 1 noname -0.0251 24 C17 5.8026 8.0811 9.1706 C.2 1 noname 0.0990 25 C18 0.5525 -4.7133 3.1259 C.2 1 noname -0.0318 26 C19 -0.3790 -2.9689 4.6620 C.2 1 noname 0.0282 27 C20 1.2910 -3.9904 0.8545 C.2 1 noname -0.0472 28 C21 1.1340 -4.9977 1.8523 C.2 1 noname -0.0669 29 C22 4.8034 7.2807 9.8438 C.2 1 noname 0.0589 30 C23 0.2748 -3.0194 5.9072 C.2 1 noname -0.0170 31 C24 -0.2822 -2.2497 6.9478 C.2 1 noname -0.0247 32 C25 4.8260 7.1763 11.2457 C.2 1 noname 0.0076 33 C26 -1.4368 -1.5018 6.6697 C.2 1 noname 0.0094 34 C27 6.8209 8.6468 11.3356 C.2 1 noname 0.0111 35 C28 5.8374 7.8638 11.9791 C.2 1 noname -0.0254 36 C29 3.8955 6.6653 9.1609 C.1 1 noname 0.0836 37 H1 0.8924 5.3561 6.0901 H 1 noname 0.0334 38 H2 1.4386 5.8910 4.5661 H 1 noname 0.0334 39 H3 0.7623 3.6020 3.5543 H 1 noname 0.1228 40 H4 4.1231 4.3755 4.5732 H 1 noname 0.0249 41 H5 3.0304 4.3177 3.1693 H 1 noname 0.0249 42 H6 3.5848 2.8062 3.9283 H 1 noname 0.0249 43 H7 3.3905 3.6384 6.7501 H 1 noname 0.0249 44 H8 1.7400 3.0216 7.0027 H 1 noname 0.0249 45 H9 2.8878 2.1063 5.9962 H 1 noname 0.0249 46 H10 1.8361 1.3893 5.1639 H 1 noname 0.0455 47 H11 2.4334 1.9085 3.5464 H 1 noname 0.0455 48 H12 0.1346 1.5490 2.6406 H 1 noname 0.0638 49 H13 1.2009 -0.8393 4.1884 H 1 noname 0.0599 50 H14 1.8099 -0.3037 2.6066 H 1 noname 0.0599 51 H15 1.6433 7.8481 6.2742 H 1 noname 0.0626 52 H16 4.3072 4.5280 6.0815 H 1 noname 0.0626 53 H17 3.5096 9.2729 7.0888 H 1 noname 0.0650 54 H18 6.1779 5.9180 6.8447 H 1 noname 0.0650 55 H19 -0.3885 0.5620 5.2962 H 1 noname 0.2106 56 H20 0.9512 -1.9466 0.3799 H 1 noname 0.0650 57 H21 0.4430 -5.4469 3.8260 H 1 noname 0.0630 58 H22 1.7180 -4.2274 -0.0409 H 1 noname 0.0623 59 H23 1.4457 -5.9478 1.6508 H 1 noname 0.0622 60 H24 1.1111 -3.5857 6.0496 H 1 noname 0.0637 61 H25 0.1413 -2.2365 7.8757 H 1 noname 0.0631 62 H26 4.1270 6.6152 11.7325 H 1 noname 0.0638 63 H27 -1.9514 -0.8677 7.2808 H 1 noname 0.0739 64 H28 7.5449 9.1383 11.8596 H 1 noname 0.0840 65 H29 5.8508 7.7879 12.9962 H 1 noname 0.0639 @BOND 1 1 26 1 2 1 33 1 3 14 2 1 4 2 55 1 5 3 15 1 6 3 21 1 7 4 20 1 8 4 24 1 9 5 8 1 10 5 12 1 11 5 39 1 12 6 24 1 13 6 34 2 14 7 36 3 15 8 9 1 16 8 10 1 17 8 11 1 18 9 13 1 19 9 37 1 20 9 38 1 21 10 40 1 22 10 41 1 23 10 42 1 24 11 43 1 25 11 44 1 26 11 45 1 27 12 14 1 28 12 46 1 29 12 47 1 30 13 16 2 31 13 17 1 32 14 15 1 33 14 48 1 34 15 49 1 35 15 50 1 36 16 18 1 37 16 51 1 38 17 19 2 39 17 52 1 40 18 20 2 41 18 53 1 42 19 20 1 43 19 54 1 44 21 22 1 45 21 23 2 46 22 25 2 47 22 26 1 48 23 27 1 49 23 56 1 50 24 29 2 51 25 28 1 52 25 57 1 53 26 30 2 54 27 28 2 55 27 58 1 56 28 59 1 57 29 32 1 58 29 36 1 59 30 31 1 60 30 60 1 61 31 33 2 62 31 61 1 63 32 35 2 64 32 62 1 65 33 63 1 66 34 35 1 67 34 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1