@MOLECULE 91617829 85 89 1 SMALL USER_CHARGES @ATOM 1 O1 1.8715 7.2303 -8.8753 O.3 1 noname -0.3462 2 O2 3.7635 6.5037 -7.7809 O.3 1 noname -0.3460 3 O3 2.5077 2.8750 -7.7229 O.3 1 noname -0.2017 4 O4 3.4751 -1.7682 -9.5917 O.3 1 noname -0.3638 5 O5 1.7407 -0.5506 -6.7678 O.3 1 noname -0.3809 6 O6 0.3331 2.3368 -7.6676 O.2 1 noname -0.2503 7 O7 0.0524 -3.9370 -10.5238 O.3 1 noname -0.2085 8 N1 0.9071 -3.2122 -9.9018 N.2 1 noname -0.2009 9 C1 2.6411 6.0627 -8.5571 C.3 1 noname 0.1713 10 C2 1.6451 5.1497 -7.7970 C.3 1 noname 0.0285 11 C3 3.2209 5.3897 -9.8373 C.3 1 noname 0.0019 12 C4 2.9721 7.6748 -11.0076 C.3 1 noname -0.0175 13 C5 2.3534 4.0742 -6.9327 C.3 1 noname 0.0749 14 C6 2.5171 8.2795 -9.6258 C.3 1 noname 0.0633 15 C7 3.8931 6.4394 -10.7431 C.3 1 noname -0.0431 16 C8 3.8934 6.1308 -6.3693 C.3 1 noname 0.0670 17 C9 3.7038 4.5586 -6.3355 C.3 1 noname 0.0010 18 C10 2.3539 -0.3829 -8.0548 C.3 1 noname 0.1357 19 C11 1.4088 9.3754 -9.5864 C.3 1 noname -0.0292 20 C12 1.7160 0.7974 -8.8774 C.3 1 noname 0.0994 21 C13 5.2119 6.8003 -5.7243 C.3 1 noname -0.0081 22 C14 3.7626 8.6026 -11.9753 C.3 1 noname -0.0600 23 C15 2.2703 -1.7343 -8.8058 C.3 1 noname 0.1361 24 C16 3.7960 -0.2226 -7.9171 C.2 1 noname -0.0272 25 C17 1.4886 2.0293 -8.0646 C.2 1 noname 0.1462 26 C18 0.5006 0.3764 -9.5842 C.2 1 noname -0.0420 27 C19 4.4975 -1.1435 -8.7845 C.3 1 noname 0.0720 28 C20 1.0221 -1.9629 -9.5812 C.2 1 noname 0.0550 29 C21 1.7742 10.7393 -10.1997 C.3 1 noname -0.0629 30 C22 0.1407 -0.8972 -9.8861 C.2 1 noname 0.0025 31 C23 6.0589 5.7948 -5.0916 C.2 1 noname -0.0807 32 C24 4.3317 0.6734 -7.0670 C.2 1 noname -0.0466 33 C25 6.9237 4.9546 -5.7084 C.2 1 noname -0.0788 34 C26 -1.2108 -1.0587 -10.4969 C.3 1 noname -0.0381 35 C27 7.4800 3.7908 -4.9858 C.3 1 noname -0.0262 36 C28 7.3807 2.3782 -5.6892 C.3 1 noname -0.0221 37 C29 5.6388 1.0349 -6.8840 C.2 1 noname -0.0653 38 C30 6.0073 1.9282 -5.9441 C.2 1 noname -0.0751 39 C31 7.3331 5.1255 -7.1037 C.3 1 noname -0.0439 40 C32 8.1347 1.3196 -4.8358 C.3 1 noname -0.0587 41 H1 0.9774 4.6966 -8.5298 H 1 noname 0.0348 42 H2 1.0122 5.7536 -7.1384 H 1 noname 0.0348 43 H3 3.9604 4.6232 -9.5791 H 1 noname 0.0321 44 H4 2.4247 4.9099 -10.4088 H 1 noname 0.0321 45 H5 2.0692 7.3316 -11.5247 H 1 noname 0.0326 46 H6 1.7105 3.8426 -6.0761 H 1 noname 0.0612 47 H7 3.3866 8.6554 -9.0723 H 1 noname 0.0606 48 H8 4.1504 5.9483 -11.6859 H 1 noname 0.0272 49 H9 4.8291 6.7691 -10.2766 H 1 noname 0.0272 50 H10 3.0408 6.5487 -5.8196 H 1 noname 0.0608 51 H11 4.5080 4.1271 -6.9252 H 1 noname 0.0320 52 H12 3.8056 4.1976 -5.3061 H 1 noname 0.0320 53 H13 2.3908 1.0915 -9.6845 H 1 noname 0.0488 54 H14 0.4969 8.9996 -10.0592 H 1 noname 0.0290 55 H15 1.1666 9.5740 -8.5336 H 1 noname 0.0290 56 H16 5.7349 7.3207 -6.5250 H 1 noname 0.0336 57 H17 4.9197 7.5847 -5.0188 H 1 noname 0.0336 58 H18 2.3548 -2.5525 -8.0733 H 1 noname 0.0707 59 H19 4.1515 8.0206 -12.8161 H 1 noname 0.0234 60 H20 4.6039 9.0660 -11.4549 H 1 noname 0.0234 61 H21 3.1370 9.3704 -12.4173 H 1 noname 0.0234 62 H22 -0.1034 1.1107 -9.8714 H 1 noname 0.0589 63 H23 5.0241 -1.8888 -8.1785 H 1 noname 0.0615 64 H24 5.2214 -0.6352 -9.4248 H 1 noname 0.0615 65 H25 1.0034 11.4754 -9.9689 H 1 noname 0.0231 66 H26 1.8280 10.6683 -11.2788 H 1 noname 0.0231 67 H27 2.7273 11.0910 -9.8028 H 1 noname 0.0231 68 H28 5.8903 5.6823 -4.1172 H 1 noname 0.0576 69 H29 0.7934 -0.7227 -6.9429 H 1 noname 0.2115 70 H30 3.6756 1.1480 -6.4938 H 1 noname 0.0623 71 H31 -1.5260 -0.1136 -10.9763 H 1 noname 0.0280 72 H32 -1.2684 -1.8103 -11.3098 H 1 noname 0.0280 73 H33 -1.9367 -1.2918 -9.7040 H 1 noname 0.0280 74 H34 8.5363 4.0106 -4.8022 H 1 noname 0.0318 75 H35 7.0025 3.6988 -4.0033 H 1 noname 0.0318 76 H36 7.9090 2.4162 -6.6468 H 1 noname 0.0346 77 H37 6.3351 0.6398 -7.4747 H 1 noname 0.0619 78 H38 5.3057 2.3085 -5.3492 H 1 noname 0.0578 79 H39 6.6543 4.5901 -7.7681 H 1 noname 0.0276 80 H40 8.3434 4.7470 -7.2560 H 1 noname 0.0276 81 H41 7.3738 6.1704 -7.3990 H 1 noname 0.0276 82 H42 8.0697 0.3275 -5.2878 H 1 noname 0.0236 83 H43 9.1929 1.5823 -4.7701 H 1 noname 0.0236 84 H44 7.7287 1.2691 -3.8225 H 1 noname 0.0236 85 H45 -0.8028 -3.4782 -10.5921 H 1 noname 0.2481 @BOND 1 9 1 1 2 1 14 1 3 2 9 1 4 2 16 1 5 3 13 1 6 3 25 1 7 4 23 1 8 4 27 1 9 18 5 1 10 5 69 1 11 6 25 2 12 7 8 1 13 7 85 1 14 8 28 2 15 9 10 1 16 9 11 1 17 10 13 1 18 10 41 1 19 10 42 1 20 11 15 1 21 11 43 1 22 11 44 1 23 12 14 1 24 12 15 1 25 12 22 1 26 12 45 1 27 13 17 1 28 13 46 1 29 14 19 1 30 14 47 1 31 15 48 1 32 15 49 1 33 16 17 1 34 16 21 1 35 16 50 1 36 17 51 1 37 17 52 1 38 18 20 1 39 18 23 1 40 18 24 1 41 19 29 1 42 19 54 1 43 19 55 1 44 20 25 1 45 20 26 1 46 20 53 1 47 21 31 1 48 21 56 1 49 21 57 1 50 22 59 1 51 22 60 1 52 22 61 1 53 23 28 1 54 23 58 1 55 24 27 1 56 24 32 2 57 26 30 2 58 26 62 1 59 27 63 1 60 27 64 1 61 28 30 1 62 29 65 1 63 29 66 1 64 29 67 1 65 30 34 1 66 31 33 2 67 31 68 1 68 32 37 1 69 32 70 1 70 33 35 1 71 33 39 1 72 34 71 1 73 34 72 1 74 34 73 1 75 35 36 1 76 35 74 1 77 35 75 1 78 36 38 1 79 36 40 1 80 36 76 1 81 37 38 2 82 37 77 1 83 38 78 1 84 39 79 1 85 39 80 1 86 39 81 1 87 40 82 1 88 40 83 1 89 40 84 1 @SUBSTRUCTURE 1 noname 1