@MOLECULE 91617476 82 86 1 SMALL USER_CHARGES @ATOM 1 O1 6.0742 -0.3455 -10.4144 O.3 1 noname -0.3460 2 O2 7.0586 -1.4508 -12.2255 O.3 1 noname -0.3465 3 O3 5.5050 -4.0824 -8.6955 O.3 1 noname -0.2017 4 O4 7.0756 -7.3745 -5.1336 O.3 1 noname -0.3638 5 O5 3.9135 -6.4860 -6.5389 O.3 1 noname -0.3809 6 O6 4.6155 -5.8340 -9.8257 O.2 1 noname -0.2503 7 O7 6.0395 -11.2950 -6.3807 O.3 1 noname -0.2085 8 N1 5.9822 -10.0756 -5.9767 N.2 1 noname -0.2009 9 C1 6.7147 -1.5957 -10.8325 C.3 1 noname 0.1713 10 C2 5.8379 -2.9118 -10.8313 C.3 1 noname 0.0285 11 C3 8.0346 -1.8010 -10.0222 C.3 1 noname 0.0019 12 C4 4.9456 -3.0788 -9.5704 C.3 1 noname 0.0749 13 C5 9.2310 -0.3428 -11.7931 C.3 1 noname -0.0177 14 C6 9.0141 -0.6389 -10.2740 C.3 1 noname -0.0431 15 C7 4.8495 -0.4618 -9.6408 C.3 1 noname 0.0670 16 C8 4.6972 -1.7868 -8.7743 C.3 1 noname 0.0010 17 C9 7.8790 -0.3256 -12.5863 C.3 1 noname 0.0608 18 C10 5.3470 -6.5275 -6.5025 C.3 1 noname 0.1357 19 C11 5.9963 -6.3846 -7.9392 C.3 1 noname 0.0994 20 C12 5.8520 -7.7929 -5.7618 C.3 1 noname 0.1361 21 C13 4.7590 0.9032 -8.8933 C.3 1 noname -0.0081 22 C14 10.0161 0.9899 -11.9018 C.3 1 noname -0.0600 23 C15 5.8758 -5.4867 -5.6544 C.2 1 noname -0.0272 24 C16 8.0230 -0.4539 -14.1240 C.3 1 noname -0.0383 25 C17 5.3128 -5.4207 -8.8544 C.2 1 noname 0.1462 26 C18 6.1788 -7.6566 -8.6082 C.2 1 noname -0.0420 27 C19 6.9283 -5.9853 -4.8019 C.3 1 noname 0.0720 28 C20 6.0403 -8.9698 -6.6422 C.2 1 noname 0.0550 29 C21 6.2092 -8.8697 -8.0127 C.2 1 noname 0.0025 30 C22 5.6220 0.9208 -7.7133 C.2 1 noname -0.0807 31 C23 5.5262 -4.2028 -5.8466 C.2 1 noname -0.0466 32 C24 5.2892 0.4261 -6.4937 C.2 1 noname -0.0788 33 C25 6.4169 -9.9849 -8.9480 C.3 1 noname -0.0381 34 C26 6.2901 0.4389 -5.3973 C.3 1 noname -0.0262 35 C27 7.0344 -0.9108 -5.1238 C.3 1 noname -0.0221 36 C28 6.3785 -3.1942 -5.7099 C.2 1 noname -0.0653 37 C29 6.1844 -2.0916 -4.9775 C.2 1 noname -0.0751 38 C30 3.9726 -0.1268 -6.1710 C.3 1 noname -0.0439 39 C31 7.9107 -0.8232 -3.8448 C.3 1 noname -0.0587 40 H1 6.4755 -3.7858 -10.9653 H 1 noname 0.0348 41 H2 5.1649 -2.8870 -11.6911 H 1 noname 0.0348 42 H3 7.8223 -1.8680 -8.9513 H 1 noname 0.0321 43 H4 8.5262 -2.7282 -10.3265 H 1 noname 0.0321 44 H5 3.9554 -3.4257 -9.9107 H 1 noname 0.0612 45 H6 9.8461 -1.1491 -12.2072 H 1 noname 0.0326 46 H7 8.6188 0.2443 -9.7631 H 1 noname 0.0272 47 H8 9.9737 -0.8905 -9.8133 H 1 noname 0.0272 48 H9 4.0356 -0.4916 -10.3701 H 1 noname 0.0608 49 H10 5.4227 -1.7772 -7.9724 H 1 noname 0.0320 50 H11 3.6977 -1.8688 -8.3553 H 1 noname 0.0320 51 H12 7.3403 0.6033 -12.3797 H 1 noname 0.0604 52 H13 7.0357 -6.0397 -7.8449 H 1 noname 0.0488 53 H14 5.1248 -8.0208 -4.9630 H 1 noname 0.0707 54 H15 3.7310 1.1401 -8.6399 H 1 noname 0.0336 55 H16 5.0564 1.7181 -9.5699 H 1 noname 0.0336 56 H17 10.2116 1.2582 -12.9400 H 1 noname 0.0234 57 H18 9.4521 1.8014 -11.4336 H 1 noname 0.0234 58 H19 10.9753 0.8954 -11.3871 H 1 noname 0.0234 59 H20 8.6264 0.3554 -14.5306 H 1 noname 0.0257 60 H21 8.4812 -1.4098 -14.3901 H 1 noname 0.0257 61 H22 7.0368 -0.4090 -14.5942 H 1 noname 0.0257 62 H23 6.3164 -7.5932 -9.5911 H 1 noname 0.0589 63 H24 6.6188 -5.8634 -3.7635 H 1 noname 0.0615 64 H25 7.8813 -5.4769 -4.9573 H 1 noname 0.0615 65 H26 6.5323 1.2742 -7.8690 H 1 noname 0.0576 66 H27 3.6512 -7.2485 -7.0920 H 1 noname 0.2115 67 H28 4.6699 -3.9890 -6.3070 H 1 noname 0.0623 68 H29 5.4582 -10.4384 -9.1762 H 1 noname 0.0280 69 H30 7.0901 -10.7279 -8.5390 H 1 noname 0.0280 70 H31 6.8450 -9.6790 -9.9297 H 1 noname 0.0280 71 H32 5.7850 0.7484 -4.4814 H 1 noname 0.0318 72 H33 7.0537 1.1961 -5.5678 H 1 noname 0.0318 73 H34 7.7282 -1.0393 -5.9665 H 1 noname 0.0346 74 H35 7.1781 -3.2563 -6.2870 H 1 noname 0.0619 75 H36 5.4138 -2.0608 -4.3475 H 1 noname 0.0578 76 H37 3.5136 0.4310 -5.3632 H 1 noname 0.0276 77 H38 4.0071 -1.1503 -5.8725 H 1 noname 0.0276 78 H39 3.2326 -0.1342 -6.9727 H 1 noname 0.0276 79 H40 8.4448 -1.7637 -3.6732 H 1 noname 0.0236 80 H41 7.2847 -0.6070 -2.9759 H 1 noname 0.0236 81 H42 8.6441 -0.0288 -3.9666 H 1 noname 0.0236 82 H43 5.6151 -11.3077 -7.2721 H 1 noname 0.2481 @BOND 1 1 9 1 2 1 15 1 3 9 2 1 4 2 17 1 5 3 12 1 6 3 25 1 7 4 20 1 8 4 27 1 9 18 5 1 10 5 66 1 11 6 25 2 12 7 8 1 13 7 82 1 14 8 28 2 15 9 10 1 16 9 11 1 17 10 12 1 18 10 40 1 19 10 41 1 20 11 14 1 21 11 42 1 22 11 43 1 23 12 16 1 24 12 44 1 25 13 14 1 26 13 17 1 27 13 22 1 28 13 45 1 29 14 46 1 30 14 47 1 31 15 16 1 32 15 21 1 33 15 48 1 34 16 49 1 35 16 50 1 36 17 24 1 37 17 51 1 38 18 19 1 39 18 20 1 40 18 23 1 41 19 25 1 42 19 26 1 43 19 52 1 44 20 28 1 45 20 53 1 46 21 30 1 47 21 54 1 48 21 55 1 49 22 56 1 50 22 57 1 51 22 58 1 52 23 27 1 53 23 31 2 54 24 59 1 55 24 60 1 56 24 61 1 57 26 29 2 58 26 62 1 59 27 63 1 60 27 64 1 61 28 29 1 62 29 33 1 63 30 32 2 64 30 65 1 65 31 36 1 66 31 67 1 67 32 34 1 68 32 38 1 69 33 68 1 70 33 69 1 71 33 70 1 72 34 35 1 73 34 71 1 74 34 72 1 75 35 37 1 76 35 39 1 77 35 73 1 78 36 37 2 79 36 74 1 80 37 75 1 81 38 76 1 82 38 77 1 83 38 78 1 84 39 79 1 85 39 80 1 86 39 81 1 @SUBSTRUCTURE 1 noname 1