@MOLECULE 76685059 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 11.9876 13.0287 2.7766 O.2 1 noname -0.2946 2 O2 15.1642 10.7777 4.4057 O.3 1 noname -0.3957 3 O3 3.4867 9.8411 -4.5015 O.3 1 noname -0.2931 4 N1 10.8548 11.0938 2.6984 N.3 1 noname -0.0695 5 N2 7.6357 10.3635 0.0477 N.2 1 noname -0.2443 6 N3 6.3464 8.9291 1.0764 N.2 1 noname -0.1729 7 N4 6.6186 10.1375 -0.7153 N.3 1 noname 0.0340 8 N5 4.1318 9.1506 -1.8047 N.2 1 noname -0.1757 9 N6 2.6052 7.4033 -0.4814 N.2 1 noname -0.2300 10 N7 1.6449 10.9583 -4.7308 N.2 1 noname -0.1266 11 N8 1.5184 10.2663 -3.6601 N.2 1 noname -0.1126 12 N9 0.9773 7.4190 -2.2083 N.3 1 noname -0.0995 13 C1 8.3097 9.5928 2.3678 C.3 1 noname 0.0231 14 C2 9.6771 8.9084 2.0313 C.3 1 noname -0.0298 15 C3 8.3178 11.0225 3.0080 C.3 1 noname -0.0298 16 C4 10.8799 9.5936 2.7310 C.3 1 noname 0.0064 17 C5 9.5590 11.8332 2.5498 C.3 1 noname 0.0064 18 C6 7.4733 9.6331 1.1628 C.2 1 noname 0.0888 19 C7 12.0016 11.7790 2.8031 C.2 1 noname 0.0430 20 C8 13.2674 11.0661 2.9480 C.3 1 noname 0.0446 21 C9 5.8111 9.2529 -0.1039 C.2 1 noname 0.0252 22 C10 6.3926 10.7210 -1.9788 C.3 1 noname -0.0152 23 C11 13.9331 11.4711 4.2647 C.3 1 noname 0.0514 24 C12 4.5962 8.7369 -0.5924 C.2 1 noname 0.0388 25 C13 3.3500 11.2999 -6.5175 C.3 1 noname 0.1073 26 C14 6.3099 12.2416 -1.8309 C.3 1 noname -0.0473 27 C15 2.8403 10.7143 -5.2810 C.2 1 noname 0.1400 28 C16 3.7762 7.8165 0.1200 C.2 1 noname 0.0667 29 C17 4.6337 12.0781 -6.2219 C.3 1 noname -0.0525 30 C18 3.6486 10.1867 -7.5238 C.3 1 noname -0.0525 31 C19 2.3018 12.2486 -7.1025 C.3 1 noname -0.0525 32 C20 2.9494 8.7899 -2.3809 C.2 1 noname 0.0646 33 C21 2.6328 9.5385 -3.5055 C.2 1 noname 0.1528 34 C22 2.1386 7.8505 -1.6975 C.2 1 noname 0.0981 35 H1 7.8109 8.9295 3.0744 H 1 noname 0.0386 36 H2 9.6386 7.8582 2.3205 H 1 noname 0.0287 37 H3 9.8303 9.0285 0.9588 H 1 noname 0.0287 38 H4 7.4105 11.5542 2.7213 H 1 noname 0.0287 39 H5 8.3984 10.8920 4.0872 H 1 noname 0.0287 40 H6 10.9407 9.2537 3.7649 H 1 noname 0.0435 41 H7 11.8244 9.2365 2.3205 H 1 noname 0.0435 42 H8 9.4311 12.1372 1.5109 H 1 noname 0.0435 43 H9 9.6186 12.7915 3.0658 H 1 noname 0.0435 44 H10 13.0813 9.9921 2.9503 H 1 noname 0.0385 45 H11 13.9244 11.3192 2.1159 H 1 noname 0.0385 46 H12 5.4562 10.3445 -2.3906 H 1 noname 0.0487 47 H13 7.2131 10.4652 -2.6492 H 1 noname 0.0487 48 H14 13.2761 11.2180 5.0969 H 1 noname 0.0568 49 H15 14.1192 12.5451 4.2624 H 1 noname 0.0568 50 H16 6.1351 12.6927 -2.8077 H 1 noname 0.0247 51 H17 5.4893 12.4974 -1.1606 H 1 noname 0.0247 52 H18 7.2463 12.6181 -1.4192 H 1 noname 0.0247 53 H19 5.0143 12.5153 -7.1451 H 1 noname 0.0240 54 H20 4.4210 12.8711 -5.5050 H 1 noname 0.0240 55 H21 5.3805 11.4022 -5.8052 H 1 noname 0.0240 56 H22 4.0291 10.6239 -8.4469 H 1 noname 0.0240 57 H23 2.7340 9.6324 -7.7343 H 1 noname 0.0240 58 H24 4.3953 9.5109 -7.1070 H 1 noname 0.0240 59 H25 2.6823 12.6858 -8.0256 H 1 noname 0.0240 60 H26 1.3872 11.6942 -7.3130 H 1 noname 0.0240 61 H27 2.0891 13.0416 -6.3856 H 1 noname 0.0240 62 H28 4.0451 7.4745 1.0425 H 1 noname 0.0864 63 H29 15.5905 11.0372 5.2491 H 1 noname 0.2100 64 H30 0.5716 6.7839 -1.5975 H 1 noname 0.1258 65 H31 0.3800 8.1726 -2.3350 H 1 noname 0.1258 @BOND 1 1 19 2 2 2 23 1 3 2 63 1 4 3 27 1 5 3 33 1 6 4 16 1 7 4 17 1 8 4 19 1 9 5 7 1 10 5 18 2 11 6 18 1 12 6 21 2 13 7 21 1 14 7 22 1 15 8 24 1 16 8 32 2 17 9 28 1 18 9 34 2 19 10 11 1 20 10 27 2 21 11 33 2 22 12 34 1 23 12 64 1 24 12 65 1 25 13 14 1 26 13 15 1 27 13 18 1 28 13 35 1 29 14 16 1 30 14 36 1 31 14 37 1 32 15 17 1 33 15 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 17 42 1 38 17 43 1 39 19 20 1 40 20 23 1 41 20 44 1 42 20 45 1 43 21 24 1 44 22 26 1 45 22 46 1 46 22 47 1 47 23 48 1 48 23 49 1 49 24 28 2 50 25 27 1 51 25 29 1 52 25 30 1 53 25 31 1 54 26 50 1 55 26 51 1 56 26 52 1 57 28 62 1 58 29 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 31 61 1 67 32 33 1 68 32 34 1 @SUBSTRUCTURE 1 noname 1