@MOLECULE 21063 95 100 1 SMALL USER_CHARGES @ATOM 1 O1 3.9581 0.8773 -0.6755 O.2 1 noname -0.2567 2 C1 4.6608 0.5982 0.3199 C.2 1 noname 0.1067 3 O2 5.0348 -0.7322 0.6959 O.3 1 noname -0.2022 4 C2 5.1978 1.5760 1.2357 C.2 1 noname 0.0669 5 C3 6.4626 -0.8038 0.5660 C.3 1 noname 0.1011 6 C4 4.1657 2.3444 1.6090 C.2 1 noname -0.0799 7 C5 6.6584 1.5086 1.5127 C.3 1 noname 0.0695 8 C6 7.1975 0.0131 1.7338 C.3 1 noname 0.0354 9 C7 6.8076 -2.2270 0.0712 C.3 1 noname 0.0741 10 N1 3.8411 3.3839 2.3305 N.3 1 noname -0.1511 11 C8 7.2057 2.4508 2.6236 C.2 1 noname 0.1807 12 C9 6.9982 -0.4230 3.1811 C.2 1 noname 0.0030 13 C10 8.7175 0.0414 1.3651 C.3 1 noname -0.0521 14 O3 6.1807 -2.4574 -1.1819 O.3 1 noname -0.3818 15 C11 4.7338 4.1789 3.1384 C.3 1 noname 0.0154 16 C12 2.4456 3.6770 2.0830 C.3 1 noname 0.0154 17 O4 7.8613 3.4944 2.4149 O.2 1 noname -0.2689 18 C13 6.8247 1.9148 4.0185 C.2 1 noname 0.1418 19 C14 6.7112 0.4628 4.2032 C.2 1 noname 0.0646 20 C15 7.2596 -1.8164 3.6123 C.3 1 noname 0.0903 21 C16 6.4976 -3.7648 -1.6365 C.3 1 noname 0.0357 22 C17 4.0395 5.3978 3.7828 C.3 1 noname 0.0114 23 C18 2.3041 5.1857 1.8004 C.3 1 noname 0.0114 24 O5 6.6173 2.6985 4.9699 O.2 1 noname -0.2743 25 C19 6.3066 0.0726 5.5979 C.3 1 noname -0.0041 26 O6 7.6959 -2.8094 2.7106 O.3 1 noname -0.2023 27 C20 6.2130 -2.3552 4.6097 C.3 1 noname -0.0136 28 N2 3.0011 5.9939 2.8585 N.3 1 noname -0.3006 29 C21 6.2320 -1.4698 5.8908 C.3 1 noname 0.0033 30 C22 4.9503 0.6591 6.0807 C.3 1 noname -0.0431 31 C23 8.8759 -3.4332 2.9128 C.2 1 noname 0.1405 32 C24 3.4667 7.1883 2.1464 C.3 1 noname -0.0005 33 C25 4.8627 -1.7215 6.5874 C.3 1 noname 0.0602 34 C26 7.4619 -1.8544 6.7648 C.3 1 noname -0.0565 35 C27 4.2374 -0.3746 6.9446 C.3 1 noname -0.0258 36 O7 9.2626 -4.3133 2.1137 O.2 1 noname -0.2548 37 C28 9.7005 -3.0800 4.0648 C.3 1 noname 0.0221 38 C29 3.4637 8.3552 3.1314 C.3 1 noname -0.0275 39 O8 4.8600 -2.5198 7.7734 O.3 1 noname -0.3924 40 C30 4.2045 9.5963 2.6059 C.3 1 noname -0.0004 41 N3 4.6462 10.4297 3.7105 N.3 1 noname -0.2986 42 C31 4.7791 11.8271 3.1950 C.3 1 noname 0.0219 43 C32 5.7126 9.7383 4.5406 C.3 1 noname 0.0219 44 C33 6.0063 12.5264 3.8613 C.3 1 noname 0.0595 45 C34 7.1006 10.3041 4.1558 C.3 1 noname 0.0595 46 O9 7.2248 11.7456 4.1393 O.3 1 noname -0.3786 47 H1 6.8326 -0.2354 -0.2873 H 1 noname 0.0643 48 H2 3.2408 1.9900 1.1538 H 1 noname 0.0756 49 H3 6.9926 1.9428 0.5704 H 1 noname 0.0450 50 H4 7.8779 -2.2674 -0.1311 H 1 noname 0.0594 51 H5 6.3548 -2.9447 0.7554 H 1 noname 0.0594 52 H6 9.3127 0.0524 2.2781 H 1 noname 0.0241 53 H7 8.9660 -0.8442 0.7801 H 1 noname 0.0241 54 H8 8.9329 0.9355 0.7801 H 1 noname 0.0241 55 H9 5.0402 3.5159 3.9474 H 1 noname 0.0447 56 H10 5.4752 4.5621 2.4373 H 1 noname 0.0447 57 H11 2.1840 3.1373 1.1729 H 1 noname 0.0447 58 H12 1.9247 3.4581 3.0152 H 1 noname 0.0447 59 H13 8.2659 -1.6567 3.9995 H 1 noname 0.0658 60 H14 6.6562 -4.4191 -0.7792 H 1 noname 0.0529 61 H15 5.6750 -4.1491 -2.2396 H 1 noname 0.0529 62 H16 7.4049 -3.7298 -2.2396 H 1 noname 0.0529 63 H17 3.4924 5.0256 4.6490 H 1 noname 0.0444 64 H18 4.8044 6.1640 3.9093 H 1 noname 0.0444 65 H19 2.8351 5.3859 0.8698 H 1 noname 0.0444 66 H20 1.2446 5.4271 1.8861 H 1 noname 0.0444 67 H21 7.1506 0.5378 6.1071 H 1 noname 0.0360 68 H22 5.2370 -2.2212 4.1431 H 1 noname 0.0303 69 H23 6.5440 -3.3509 4.9045 H 1 noname 0.0303 70 H24 5.1781 1.5030 6.7320 H 1 noname 0.0274 71 H25 4.3297 0.8050 5.1966 H 1 noname 0.0274 72 H26 4.5014 6.9945 1.8635 H 1 noname 0.0431 73 H27 2.7221 7.3990 1.3787 H 1 noname 0.0431 74 H28 4.2777 -2.3532 5.9190 H 1 noname 0.0606 75 H29 7.1984 -1.7719 7.8193 H 1 noname 0.0237 76 H30 7.7586 -2.8796 6.5435 H 1 noname 0.0237 77 H31 8.2898 -1.1807 6.5435 H 1 noname 0.0237 78 H32 4.4869 -0.1614 7.9840 H 1 noname 0.0293 79 H33 3.1944 -0.4022 6.6291 H 1 noname 0.0293 80 H34 10.0503 -3.9893 4.5536 H 1 noname 0.0336 81 H35 10.5570 -2.4936 3.7324 H 1 noname 0.0336 82 H36 9.1096 -2.4936 4.7684 H 1 noname 0.0336 83 H37 2.4199 8.6498 3.2399 H 1 noname 0.0292 84 H38 4.0264 8.0126 3.9997 H 1 noname 0.0292 85 H39 4.8605 -3.4493 7.5335 H 1 noname 0.2104 86 H40 5.1159 9.2528 2.1166 H 1 noname 0.0431 87 H41 3.4842 10.2003 2.0542 H 1 noname 0.0431 88 H42 4.9946 11.7336 2.1306 H 1 noname 0.0454 89 H43 3.8839 12.3539 3.5256 H 1 noname 0.0454 90 H44 5.5275 10.0174 5.5779 H 1 noname 0.0454 91 H45 5.7006 8.6883 4.2483 H 1 noname 0.0454 92 H46 6.3464 13.2754 3.1462 H 1 noname 0.0579 93 H47 5.6726 12.8316 4.8530 H 1 noname 0.0579 94 H48 7.7928 9.9905 4.9372 H 1 noname 0.0579 95 H49 7.2796 10.0139 3.1205 H 1 noname 0.0579 @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 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 32 38 1 42 33 39 1 43 33 35 1 44 38 40 1 45 40 41 1 46 41 42 1 47 41 43 1 48 42 44 1 49 43 45 1 50 44 46 1 51 45 46 1 52 5 47 1 53 6 48 1 54 7 49 1 55 9 50 1 56 9 51 1 57 13 52 1 58 13 53 1 59 13 54 1 60 15 55 1 61 15 56 1 62 16 57 1 63 16 58 1 64 20 59 1 65 21 60 1 66 21 61 1 67 21 62 1 68 22 63 1 69 22 64 1 70 23 65 1 71 23 66 1 72 25 67 1 73 27 68 1 74 27 69 1 75 30 70 1 76 30 71 1 77 32 72 1 78 32 73 1 79 33 74 1 80 34 75 1 81 34 76 1 82 34 77 1 83 35 78 1 84 35 79 1 85 37 80 1 86 37 81 1 87 37 82 1 88 38 83 1 89 38 84 1 90 39 85 1 91 40 86 1 92 40 87 1 93 42 88 1 94 42 89 1 95 43 90 1 96 43 91 1 97 44 92 1 98 44 93 1 99 45 94 1 100 45 95 1 @SUBSTRUCTURE 1 noname 1