@MOLECULE 101427402 86 92 1 SMALL USER_CHARGES @ATOM 1 O1 2.5254 -1.3726 -4.2139 O.3 1 noname -0.3043 2 O2 1.0199 -0.2923 -5.5458 O.3 1 noname -0.3514 3 O3 1.1279 -4.4423 -3.3365 O.2 1 noname -0.2733 4 O4 1.3662 -5.2581 -7.3747 O.2 1 noname -0.2884 5 O5 2.7351 0.2759 -1.7937 O.2 1 noname -0.2915 6 N1 0.6932 -2.5905 -4.8982 N.3 1 noname -0.0076 7 N2 2.7896 -3.4842 -6.5847 N.3 1 noname -0.0573 8 N3 1.1162 -1.4531 -2.2453 N.3 1 noname -0.0514 9 N4 1.1283 3.1241 -1.3200 N.3 1 noname -0.2978 10 N5 -0.9490 5.6023 -6.1445 N.3 1 noname -0.0863 11 C1 2.6587 -1.9857 -6.5404 C.3 1 noname 0.0870 12 C2 1.6794 -1.5588 -5.3691 C.3 1 noname 0.2535 13 C3 0.2832 -3.6013 -5.9122 C.3 1 noname 0.0962 14 C4 2.5197 -1.5658 -8.0424 C.3 1 noname -0.0291 15 C5 2.0849 -2.1597 -3.0969 C.3 1 noname 0.2068 16 C6 3.6515 -3.7515 -7.7691 C.3 1 noname 0.0065 17 C7 3.4718 -2.5634 -8.7308 C.3 1 noname -0.0381 18 C8 1.2735 -3.2613 -3.7193 C.2 1 noname 0.0861 19 C9 1.4843 -4.2159 -6.6948 C.2 1 noname 0.0538 20 C10 3.2581 -2.7838 -2.3165 C.3 1 noname 0.0054 21 C11 -0.7905 -3.0002 -6.8388 C.3 1 noname -0.0281 22 C12 -2.0089 -2.5906 -6.0089 C.3 1 noname -0.0490 23 C13 4.0624 -3.6942 -3.2467 C.3 1 noname -0.0582 24 C14 2.7129 -3.6044 -1.1459 C.3 1 noname -0.0582 25 C15 1.5525 -0.1287 -1.7815 C.2 1 noname 0.0520 26 C16 0.3570 0.6866 -1.2813 C.3 1 noname 0.0641 27 C17 -3.0754 -1.9935 -6.9292 C.3 1 noname -0.0470 28 C18 0.9952 2.9722 -2.7988 C.3 1 noname 0.0390 29 C19 0.9628 1.8831 -0.5042 C.3 1 noname 0.0132 30 C20 -0.2502 2.2147 -3.1391 C.2 1 noname -0.0338 31 C21 -0.4978 1.1273 -2.3801 C.2 1 noname -0.0507 32 C22 1.2002 4.3957 -3.4129 C.3 1 noname 0.0279 33 C23 -1.1243 2.6292 -4.1610 C.2 1 noname -0.0209 34 C24 -4.2938 -1.5839 -6.0994 C.3 1 noname -0.0628 35 C25 -2.5056 -0.7641 -7.6397 C.3 1 noname -0.0628 36 C26 0.2478 4.6998 -4.4893 C.2 1 noname -0.0316 37 C27 -0.8065 3.8614 -4.7834 C.2 1 noname -0.0232 38 C28 2.4146 3.7447 -1.0076 C.3 1 noname -0.0127 39 C29 -1.5489 4.4420 -5.8051 C.2 1 noname -0.0867 40 C30 0.1440 5.7846 -5.3598 C.2 1 noname -0.1250 41 C31 -2.3035 1.9736 -4.6426 C.2 1 noname -0.0415 42 C32 -2.7178 3.7875 -6.2798 C.2 1 noname -0.0440 43 C33 -3.0937 2.5446 -5.6897 C.2 1 noname -0.0472 44 H1 3.6091 -1.4760 -6.2750 H 1 noname 0.0544 45 H2 -0.2762 -4.4391 -5.4734 H 1 noname 0.0571 46 H3 1.4986 -1.7477 -8.3775 H 1 noname 0.0286 47 H4 2.7686 -0.5214 -8.2304 H 1 noname 0.0286 48 H5 3.3222 -4.6681 -8.2586 H 1 noname 0.0435 49 H6 4.6870 -3.8160 -7.4349 H 1 noname 0.0435 50 H7 3.0219 -2.9129 -9.6601 H 1 noname 0.0280 51 H8 4.4390 -2.0802 -8.8690 H 1 noname 0.0280 52 H9 3.9034 -1.9921 -1.9359 H 1 noname 0.0346 53 H10 -1.0882 -3.7424 -7.5794 H 1 noname 0.0288 54 H11 -0.3846 -2.1243 -7.3449 H 1 noname 0.0288 55 H12 0.2555 -1.8322 -2.0079 H 1 noname 0.1344 56 H13 1.6901 0.4071 -5.6941 H 1 noname 0.2151 57 H14 -2.4149 -3.4665 -5.5028 H 1 noname 0.0270 58 H15 -1.7112 -1.8484 -5.2683 H 1 noname 0.0270 59 H16 4.8922 -4.1357 -2.6948 H 1 noname 0.0235 60 H17 3.4171 -4.4860 -3.6274 H 1 noname 0.0235 61 H18 4.4508 -3.1096 -4.0807 H 1 noname 0.0235 62 H19 3.5428 -4.0459 -0.5940 H 1 noname 0.0235 63 H20 2.0677 -4.3961 -1.5266 H 1 noname 0.0235 64 H21 2.1400 -2.9558 -0.4832 H 1 noname 0.0235 65 H22 -0.2183 0.0595 -0.5990 H 1 noname 0.0454 66 H23 -3.3731 -2.7357 -7.6699 H 1 noname 0.0297 67 H24 1.8445 2.3907 -3.1717 H 1 noname 0.0521 68 H25 0.3450 2.1007 0.3670 H 1 noname 0.0441 69 H26 1.9328 1.5729 -0.1156 H 1 noname 0.0441 70 H27 -1.3086 0.5956 -2.5803 H 1 noname 0.0588 71 H28 1.1126 5.1463 -2.6274 H 1 noname 0.0336 72 H29 2.2221 4.5384 -3.7644 H 1 noname 0.0336 73 H30 -5.0536 -1.1585 -6.7551 H 1 noname 0.0233 74 H31 -4.6998 -2.4598 -5.5933 H 1 noname 0.0233 75 H32 -3.9962 -0.8417 -5.3588 H 1 noname 0.0233 76 H33 -3.2654 -0.3387 -8.2954 H 1 noname 0.0233 77 H34 -2.2079 -0.0218 -6.8991 H 1 noname 0.0233 78 H35 -1.6376 -1.0559 -8.2309 H 1 noname 0.0233 79 H36 2.5118 3.8556 0.0724 H 1 noname 0.0394 80 H37 2.4691 4.7255 -1.4799 H 1 noname 0.0394 81 H38 3.2221 3.1156 -1.3823 H 1 noname 0.0394 82 H39 0.7811 6.5802 -5.4001 H 1 noname 0.0792 83 H40 -2.5848 1.0835 -4.2315 H 1 noname 0.0629 84 H41 -1.2506 6.2092 -6.8385 H 1 noname 0.1522 85 H42 -3.2768 4.1984 -7.0275 H 1 noname 0.0642 86 H43 -3.9301 2.0604 -6.0159 H 1 noname 0.0623 @BOND 1 1 12 1 2 1 15 1 3 12 2 1 4 2 56 1 5 3 18 2 6 4 19 2 7 5 25 2 8 6 12 1 9 6 13 1 10 6 18 1 11 7 11 1 12 7 16 1 13 7 19 1 14 15 8 1 15 8 25 1 16 8 55 1 17 9 28 1 18 9 29 1 19 9 38 1 20 10 39 1 21 10 40 1 22 10 84 1 23 11 12 1 24 11 14 1 25 11 44 1 26 13 19 1 27 13 21 1 28 13 45 1 29 14 17 1 30 14 46 1 31 14 47 1 32 15 18 1 33 15 20 1 34 16 17 1 35 16 48 1 36 16 49 1 37 17 50 1 38 17 51 1 39 20 23 1 40 20 24 1 41 20 52 1 42 21 22 1 43 21 53 1 44 21 54 1 45 22 27 1 46 22 57 1 47 22 58 1 48 23 59 1 49 23 60 1 50 23 61 1 51 24 62 1 52 24 63 1 53 24 64 1 54 26 25 1 55 26 29 1 56 26 31 1 57 26 65 1 58 27 34 1 59 27 35 1 60 27 66 1 61 28 30 1 62 28 32 1 63 28 67 1 64 29 68 1 65 29 69 1 66 30 31 2 67 30 33 1 68 31 70 1 69 32 36 1 70 32 71 1 71 32 72 1 72 33 37 2 73 33 41 1 74 34 73 1 75 34 74 1 76 34 75 1 77 35 76 1 78 35 77 1 79 35 78 1 80 36 37 1 81 36 40 2 82 37 39 1 83 38 79 1 84 38 80 1 85 38 81 1 86 39 42 2 87 40 82 1 88 41 43 2 89 41 83 1 90 42 43 1 91 42 85 1 92 43 86 1 @SUBSTRUCTURE 1 noname 1