@MOLECULE 21045 87 90 1 SMALL USER_CHARGES @ATOM 1 O1 0.9937 5.8391 3.8524 O.2 1 noname -0.2567 2 C1 0.9989 5.1742 2.7890 C.2 1 noname 0.1067 3 O2 0.4659 3.9347 2.8519 O.3 1 noname -0.2022 4 C2 1.5844 5.6080 1.5977 C.2 1 noname 0.0669 5 C3 -0.4619 3.5996 1.8328 C.3 1 noname 0.1011 6 C4 2.7707 6.2000 1.7836 C.2 1 noname -0.0803 7 C5 0.7840 5.2889 0.3766 C.3 1 noname 0.0695 8 C6 0.0821 3.8605 0.3597 C.3 1 noname 0.0354 9 C7 -1.1015 2.2907 2.3075 C.3 1 noname 0.0741 10 N1 3.7775 6.7715 1.1462 N.3 1 noname -0.1523 11 C8 1.4351 5.5054 -0.9455 C.2 1 noname 0.1807 12 C9 0.9485 2.8147 -0.3319 C.2 1 noname 0.0030 13 C10 -1.2303 4.2151 -0.3975 C.3 1 noname -0.0521 14 O3 -1.9864 2.5762 3.3752 O.3 1 noname -0.3818 15 C11 4.0688 7.0528 -0.1913 C.3 1 noname 0.0153 16 C12 4.9764 6.5282 1.8472 C.3 1 noname -0.0002 17 O4 1.0735 6.4626 -1.6473 O.2 1 noname -0.2689 18 C13 2.2673 4.4780 -1.4332 C.2 1 noname 0.1418 19 C14 2.0683 3.1275 -1.0875 C.2 1 noname 0.0646 20 C15 0.5894 1.3787 -0.3351 C.3 1 noname 0.0903 21 C16 -2.5877 1.3716 3.8266 C.3 1 noname 0.0357 22 C17 2.9882 7.9705 -0.7665 C.3 1 noname 0.0114 23 C18 4.8695 7.1106 3.2580 C.3 1 noname -0.0521 24 O5 3.1837 4.8339 -2.2282 O.2 1 noname -0.2743 25 C19 3.0762 2.1148 -1.5745 C.3 1 noname -0.0041 26 O6 -0.7215 0.8802 -0.0586 O.3 1 noname -0.2023 27 C20 1.7358 0.3704 -0.1288 C.3 1 noname -0.0136 28 N2 3.2930 8.2648 -2.1658 N.3 1 noname -0.3025 29 C21 2.8164 0.6022 -1.2212 C.3 1 noname 0.0033 30 C22 4.5414 2.4046 -1.1466 C.3 1 noname -0.0431 31 C23 -1.8673 0.9260 -0.8024 C.2 1 noname 0.1405 32 C24 2.2603 9.1417 -2.7155 C.3 1 noname -0.0046 33 C25 4.5927 8.9286 -2.2523 C.3 1 noname -0.0046 34 C26 4.1240 0.0641 -0.5787 C.3 1 noname 0.0602 35 C27 2.3834 -0.1350 -2.5211 C.3 1 noname -0.0565 36 C28 5.2320 1.0966 -0.7668 C.3 1 noname -0.0258 37 O7 -2.8908 0.4252 -0.2898 O.2 1 noname -0.2548 38 C29 -2.0242 1.5021 -2.1458 C.3 1 noname 0.0221 39 C30 2.5793 9.4497 -4.1798 C.3 1 noname -0.0524 40 C31 4.5533 10.2330 -1.4536 C.3 1 noname -0.0524 41 O8 4.6272 -1.1830 -1.0582 O.3 1 noname -0.3924 42 H1 -1.2896 4.3086 1.8120 H 1 noname 0.0643 43 H2 3.0028 6.2264 2.8482 H 1 noname 0.0756 44 H3 0.0866 6.1194 0.4861 H 1 noname 0.0450 45 H4 -1.7284 1.9059 1.5031 H 1 noname 0.0594 46 H5 -0.3190 1.6644 2.7359 H 1 noname 0.0594 47 H6 -2.0195 4.4283 0.3236 H 1 noname 0.0241 48 H7 -1.0633 5.0918 -1.0232 H 1 noname 0.0241 49 H8 -1.5275 3.3735 -1.0232 H 1 noname 0.0241 50 H9 5.0093 7.6033 -0.1690 H 1 noname 0.0447 51 H10 4.0113 6.0927 -0.7041 H 1 noname 0.0447 52 H11 5.0461 5.4437 1.9317 H 1 noname 0.0431 53 H12 5.7438 7.0833 1.3077 H 1 noname 0.0431 54 H13 0.1875 1.5250 -1.3377 H 1 noname 0.0658 55 H14 -2.5957 1.3557 4.9165 H 1 noname 0.0529 56 H15 -3.6108 1.3147 3.4550 H 1 noname 0.0529 57 H16 -2.0182 0.5198 3.4550 H 1 noname 0.0529 58 H17 2.0523 7.4118 -0.7742 H 1 noname 0.0444 59 H18 3.0503 8.9224 -0.2391 H 1 noname 0.0444 60 H19 4.8145 6.2986 3.9831 H 1 noname 0.0243 61 H20 5.7463 7.7241 3.4652 H 1 noname 0.0243 62 H21 3.9714 7.7241 3.3307 H 1 noname 0.0243 63 H22 2.9105 2.2908 -2.6374 H 1 noname 0.0360 64 H23 2.1952 0.6094 0.8303 H 1 noname 0.0303 65 H24 1.3164 -0.6210 -0.3002 H 1 noname 0.0303 66 H25 5.0620 2.7846 -2.0256 H 1 noname 0.0274 67 H26 4.4962 3.0050 -0.2380 H 1 noname 0.0274 68 H27 1.3351 8.5658 -2.6946 H 1 noname 0.0427 69 H28 2.3332 10.0764 -2.1595 H 1 noname 0.0427 70 H29 5.3027 8.2635 -1.7608 H 1 noname 0.0427 71 H30 4.7272 9.1897 -3.3019 H 1 noname 0.0427 72 H31 3.8848 -0.1909 0.4537 H 1 noname 0.0606 73 H32 2.4361 -1.2122 -2.3627 H 1 noname 0.0237 74 H33 1.3609 0.1453 -2.7744 H 1 noname 0.0237 75 H34 3.0496 0.1453 -3.3370 H 1 noname 0.0237 76 H35 5.8295 0.7821 -1.6224 H 1 noname 0.0293 77 H36 5.7060 1.2471 0.2032 H 1 noname 0.0293 78 H37 -2.1097 0.6990 -2.8778 H 1 noname 0.0336 79 H38 -2.9236 2.1172 -2.1746 H 1 noname 0.0336 80 H39 -1.1557 2.1172 -2.3811 H 1 noname 0.0336 81 H40 2.6991 8.5162 -4.7297 H 1 noname 0.0243 82 H41 1.7635 10.0261 -4.6159 H 1 noname 0.0243 83 H42 3.5026 10.0261 -4.2371 H 1 noname 0.0243 84 H43 4.5601 10.0066 -0.3874 H 1 noname 0.0243 85 H44 5.4254 10.8378 -1.7023 H 1 noname 0.0243 86 H45 3.6463 10.7840 -1.7023 H 1 noname 0.0243 87 H46 4.8537 -1.7444 -0.3132 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 29 25 1 31 25 30 1 32 26 31 1 33 27 29 1 34 28 32 1 35 28 33 1 36 34 29 1 37 29 35 1 38 30 36 1 39 31 37 2 40 31 38 1 41 32 39 1 42 33 40 1 43 34 41 1 44 34 36 1 45 5 42 1 46 6 43 1 47 7 44 1 48 9 45 1 49 9 46 1 50 13 47 1 51 13 48 1 52 13 49 1 53 15 50 1 54 15 51 1 55 16 52 1 56 16 53 1 57 20 54 1 58 21 55 1 59 21 56 1 60 21 57 1 61 22 58 1 62 22 59 1 63 23 60 1 64 23 61 1 65 23 62 1 66 25 63 1 67 27 64 1 68 27 65 1 69 30 66 1 70 30 67 1 71 32 68 1 72 32 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 79 36 76 1 80 36 77 1 81 38 78 1 82 38 79 1 83 38 80 1 84 39 81 1 85 39 82 1 86 39 83 1 87 40 84 1 88 40 85 1 89 40 86 1 90 41 87 1 @SUBSTRUCTURE 1 noname 1