@MOLECULE 90478661 123 126 1 SMALL USER_CHARGES @ATOM 1 O1 4.1063 3.7560 2.0863 O.3 1 noname -0.3342 2 O2 7.0665 5.4905 0.5127 O.3 1 noname -0.3785 3 O3 4.0816 1.5470 1.8456 O.3 1 noname -0.3589 4 O4 3.3621 6.2817 2.4348 O.3 1 noname -0.3785 5 O5 1.1767 3.4127 -2.4726 O.3 1 noname -0.1961 6 O6 6.5273 -0.7450 -6.0702 O.3 1 noname -0.3786 7 O7 7.7560 1.8247 -7.3011 O.3 1 noname -0.3903 8 O8 1.7324 3.9081 0.7812 O.2 1 noname -0.2467 9 O9 2.2328 0.5774 0.1209 O.2 1 noname -0.2650 10 O10 1.8350 8.4836 -3.2691 O.3 1 noname -0.3921 11 O11 0.8505 1.4708 -3.7228 O.2 1 noname -0.2470 12 O12 2.3438 9.7394 -0.9361 O.2 1 noname -0.2960 13 N1 0.3241 1.7372 -0.2198 N.3 1 noname -0.0342 14 C1 5.2210 4.6760 2.0754 C.3 1 noname 0.1137 15 C2 4.6872 2.8083 -0.1900 C.3 1 noname 0.0208 16 C3 5.6676 5.1138 0.6438 C.3 1 noname 0.0865 17 C4 4.9923 4.2925 -0.4522 C.3 1 noname -0.0159 18 C5 3.8117 2.7379 1.1093 C.3 1 noname 0.2388 19 C6 4.7243 5.9426 2.8605 C.3 1 noname 0.0863 20 C7 5.0684 6.1210 4.3574 C.3 1 noname -0.0212 21 C8 5.8930 1.8481 -0.2764 C.3 1 noname -0.0568 22 C9 5.0697 2.4555 -4.3717 C.3 1 noname -0.0203 23 C10 2.3351 2.7964 0.7701 C.2 1 noname 0.2053 24 C11 4.5446 7.5019 4.9144 C.3 1 noname -0.0382 25 C12 5.2614 0.9035 -4.6467 C.3 1 noname -0.0179 26 C13 5.7493 3.4243 -5.4177 C.3 1 noname -0.0443 27 C14 6.4630 0.6333 -5.5926 C.3 1 noname 0.0837 28 C15 6.4236 1.5208 -6.8969 C.3 1 noname 0.0803 29 C16 5.6950 2.8778 -6.8237 C.3 1 noname -0.0239 30 C17 0.0459 1.3223 -1.5836 C.3 1 noname 0.1034 31 C18 1.6338 1.6681 0.2349 C.2 1 noname 0.1101 32 C19 -1.4491 1.3422 -2.0422 C.3 1 noname -0.0274 33 C20 1.8009 4.3856 -3.3885 C.3 1 noname 0.0931 34 C21 -0.7137 1.8050 0.7875 C.3 1 noname 0.0071 35 C22 3.6557 2.8334 -4.1285 C.2 1 noname -0.0684 36 C23 1.3455 5.9162 -2.9721 C.3 1 noname 0.0132 37 C24 4.9569 8.8855 4.2450 C.3 1 noname -0.0323 38 C25 -2.4305 1.0223 -0.9093 C.3 1 noname -0.0500 39 C26 -2.1511 2.0053 0.2507 C.3 1 noname -0.0398 40 C27 3.2273 4.0311 -3.6246 C.2 1 noname -0.0587 41 C28 4.8823 7.5413 6.4341 C.3 1 noname -0.0621 42 C29 0.7594 2.0879 -2.6441 C.2 1 noname 0.1516 43 C30 2.2750 7.2404 -2.6877 C.3 1 noname 0.0664 44 C31 8.0439 4.4451 0.4644 C.3 1 noname 0.0361 45 C32 2.1857 5.8438 3.1852 C.3 1 noname 0.0361 46 C33 2.7045 7.4563 -1.1612 C.3 1 noname 0.0332 47 C34 5.0710 9.1355 2.7952 C.2 1 noname -0.0841 48 C35 0.1541 6.3478 -3.8646 C.3 1 noname -0.0572 49 C36 4.2025 5.0119 -3.3355 C.3 1 noname -0.0413 50 C37 4.2551 9.1665 0.3641 C.3 1 noname 0.0391 51 C38 3.1032 8.8068 -0.6058 C.2 1 noname 0.1395 52 C39 4.1146 8.9615 1.8672 C.2 1 noname -0.0811 53 C40 6.7770 -1.7864 -5.0959 C.3 1 noname 0.0361 54 C41 5.6486 8.7144 -0.2004 C.3 1 noname -0.0220 55 C42 5.9937 9.1749 -1.5371 C.2 1 noname -0.0949 56 C43 6.1973 8.3441 -2.5668 C.2 1 noname -0.0987 57 H1 6.0790 4.2087 2.5950 H 1 noname 0.0659 58 H2 4.0525 2.5028 -1.0300 H 1 noname 0.0361 59 H3 5.2190 6.0853 0.4327 H 1 noname 0.0631 60 H4 4.0100 4.7584 -0.6434 H 1 noname 0.0299 61 H5 5.6403 4.3787 -1.2907 H 1 noname 0.0299 62 H6 5.3703 6.7139 2.4842 H 1 noname 0.0631 63 H7 4.6195 5.2845 4.8988 H 1 noname 0.0297 64 H8 6.1497 6.0452 4.5062 H 1 noname 0.0297 65 H9 5.5223 0.8311 -0.3026 H 1 noname 0.0235 66 H10 6.4425 2.0133 -1.1900 H 1 noname 0.0235 67 H11 6.5280 1.9843 0.5748 H 1 noname 0.0235 68 H12 5.6108 2.6118 -3.4223 H 1 noname 0.0347 69 H13 3.4561 7.4732 4.8727 H 1 noname 0.0304 70 H14 4.3974 0.4488 -5.0980 H 1 noname 0.0300 71 H15 5.4333 0.3968 -3.6942 H 1 noname 0.0300 72 H16 5.2205 4.3602 -5.5527 H 1 noname 0.0273 73 H17 6.7669 3.6912 -5.1082 H 1 noname 0.0273 74 H18 7.3723 0.9050 -5.0217 H 1 noname 0.0630 75 H19 5.9428 0.9767 -7.7173 H 1 noname 0.0627 76 H20 4.6361 2.7802 -7.0917 H 1 noname 0.0294 77 H21 6.1304 3.6246 -7.4879 H 1 noname 0.0294 78 H22 0.3587 0.2619 -1.6257 H 1 noname 0.0580 79 H23 1.3510 4.1420 -4.3737 H 1 noname 0.0661 80 H24 -1.7332 2.3155 -2.4515 H 1 noname 0.0288 81 H25 -1.5861 0.6027 -2.8394 H 1 noname 0.0288 82 H26 -0.7186 0.8498 1.3332 H 1 noname 0.0436 83 H27 -0.5160 2.6021 1.5072 H 1 noname 0.0436 84 H28 5.0165 1.6871 2.0940 H 1 noname 0.2141 85 H29 2.9924 2.1432 -4.3602 H 1 noname 0.0579 86 H30 0.8298 5.7645 -2.0294 H 1 noname 0.0356 87 H31 4.2275 9.6254 4.5830 H 1 noname 0.0312 88 H32 5.9163 9.1755 4.6737 H 1 noname 0.0312 89 H33 -3.4569 1.1323 -1.2783 H 1 noname 0.0268 90 H34 -2.2866 -0.0185 -0.5923 H 1 noname 0.0268 91 H35 -2.8688 1.8137 1.0512 H 1 noname 0.0280 92 H36 -2.2730 3.0398 -0.0780 H 1 noname 0.0280 93 H37 4.4878 8.4475 6.9016 H 1 noname 0.0233 94 H38 4.4530 6.6813 6.9564 H 1 noname 0.0233 95 H39 5.9650 7.5227 6.5728 H 1 noname 0.0233 96 H40 3.2349 7.2584 -3.1954 H 1 noname 0.0608 97 H41 9.0467 4.8673 0.5690 H 1 noname 0.0529 98 H42 7.9988 3.9032 -0.4807 H 1 noname 0.0529 99 H43 7.8394 3.7285 1.2598 H 1 noname 0.0529 100 H44 1.2842 6.2067 2.6917 H 1 noname 0.0529 101 H45 2.1648 4.7547 3.2250 H 1 noname 0.0529 102 H46 2.2314 6.2435 4.1983 H 1 noname 0.0529 103 H47 1.9624 6.9990 -0.5068 H 1 noname 0.0373 104 H48 3.5424 6.7883 -0.9619 H 1 noname 0.0373 105 H49 -0.1535 7.3585 -3.5962 H 1 noname 0.0235 106 H50 -0.6798 5.6622 -3.7141 H 1 noname 0.0235 107 H51 0.4578 6.3264 -4.9113 H 1 noname 0.0235 108 H52 5.9443 9.4844 2.4801 H 1 noname 0.0572 109 H53 4.3821 5.6183 -4.2233 H 1 noname 0.0277 110 H54 3.8478 5.6494 -2.5257 H 1 noname 0.0277 111 H55 5.1299 4.5245 -3.0348 H 1 noname 0.0277 112 H56 8.2393 0.9923 -7.4855 H 1 noname 0.2105 113 H57 4.3125 10.2649 0.3233 H 1 noname 0.0429 114 H58 3.2117 8.7026 2.1938 H 1 noname 0.0580 115 H59 6.7974 -2.7546 -5.5962 H 1 noname 0.0529 116 H60 5.9849 -1.7809 -4.3472 H 1 noname 0.0529 117 H61 7.7367 -1.6077 -4.6110 H 1 noname 0.0529 118 H62 1.7963 8.3926 -4.2441 H 1 noname 0.2104 119 H63 5.7215 7.6275 -0.1604 H 1 noname 0.0320 120 H64 6.3617 9.1425 0.5040 H 1 noname 0.0320 121 H65 6.0778 10.1511 -1.6973 H 1 noname 0.0570 122 H66 6.1730 7.3563 -2.4646 H 1 noname 0.0534 123 H67 6.3758 8.7165 -3.4692 H 1 noname 0.0534 @BOND 1 1 14 1 2 1 18 1 3 16 2 1 4 2 44 1 5 18 3 1 6 3 84 1 7 19 4 1 8 4 45 1 9 5 33 1 10 5 42 1 11 27 6 1 12 6 53 1 13 28 7 1 14 7 112 1 15 8 23 2 16 9 31 2 17 43 10 1 18 10 118 1 19 11 42 2 20 12 51 2 21 13 30 1 22 13 31 1 23 13 34 1 24 14 16 1 25 14 19 1 26 14 57 1 27 15 17 1 28 15 18 1 29 15 21 1 30 15 58 1 31 16 17 1 32 16 59 1 33 17 60 1 34 17 61 1 35 18 23 1 36 19 20 1 37 19 62 1 38 20 24 1 39 20 63 1 40 20 64 1 41 21 65 1 42 21 66 1 43 21 67 1 44 22 25 1 45 22 26 1 46 22 35 1 47 22 68 1 48 23 31 1 49 24 37 1 50 24 41 1 51 24 69 1 52 25 27 1 53 25 70 1 54 25 71 1 55 26 29 1 56 26 72 1 57 26 73 1 58 27 28 1 59 27 74 1 60 28 29 1 61 28 75 1 62 29 76 1 63 29 77 1 64 30 32 1 65 30 42 1 66 30 78 1 67 32 38 1 68 32 80 1 69 32 81 1 70 33 36 1 71 33 40 1 72 33 79 1 73 34 39 1 74 34 82 1 75 34 83 1 76 35 40 2 77 35 85 1 78 36 43 1 79 36 48 1 80 36 86 1 81 37 47 1 82 37 87 1 83 37 88 1 84 38 39 1 85 38 89 1 86 38 90 1 87 39 91 1 88 39 92 1 89 40 49 1 90 41 93 1 91 41 94 1 92 41 95 1 93 43 46 1 94 43 96 1 95 44 97 1 96 44 98 1 97 44 99 1 98 45 100 1 99 45 101 1 100 45 102 1 101 46 51 1 102 46 103 1 103 46 104 1 104 47 52 2 105 47 108 1 106 48 105 1 107 48 106 1 108 48 107 1 109 49 109 1 110 49 110 1 111 49 111 1 112 50 51 1 113 50 52 1 114 50 54 1 115 50 113 1 116 52 114 1 117 53 115 1 118 53 116 1 119 53 117 1 120 54 55 1 121 54 119 1 122 54 120 1 123 55 56 2 124 55 121 1 125 56 122 1 126 56 123 1 @SUBSTRUCTURE 1 noname 1