@MOLECULE DB02977 90 91 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8571 0.7853 2.4083 O.2 1 noname -0.2570 2 C1 -2.3654 0.5555 1.2792 C.2 1 noname 0.0940 3 O2 -2.8903 -0.6798 1.2470 O.3 1 noname -0.2173 4 C2 -2.4595 1.5002 0.2099 C.2 1 noname 0.0224 5 C3 -3.0810 1.3970 -1.1248 C.2 1 noname 0.0430 6 C4 -1.8960 2.7724 0.5154 C.2 1 noname 0.0006 7 O3 -3.6473 0.3860 -1.8698 O.3 1 noname -0.2590 8 C5 -3.2000 2.5181 -2.0045 C.2 1 noname -0.0137 9 C6 -1.9666 3.8558 -0.4057 C.2 1 noname -0.0490 10 C7 -4.0095 -0.8941 -1.3489 C.3 1 noname 0.1390 11 C8 -2.6528 3.7443 -1.6228 C.2 1 noname -0.0284 12 C9 -1.2695 5.1406 -0.1936 C.3 1 noname 0.0167 13 C10 -4.5798 -1.7105 -2.4166 C.2 1 noname 0.1487 14 C11 0.2634 5.0179 -0.4899 C.3 1 noname 0.0527 15 O4 -4.0404 -2.7933 -2.7314 O.2 1 noname -0.2461 16 O5 -5.6896 -1.2959 -3.0638 O.3 1 noname -0.2113 17 N1 0.9840 6.1826 0.0378 N.3 1 noname -0.2839 18 C12 0.6291 4.8288 -1.9941 C.3 1 noname 0.1205 19 C13 0.9009 6.3165 1.5067 C.3 1 noname 0.1209 20 O6 2.0310 4.9178 -2.2251 O.3 1 noname -0.3768 21 N2 0.2825 3.4976 -2.4967 N.3 1 noname -0.2910 22 O7 1.6055 5.2735 2.1781 O.3 1 noname -0.3768 23 C14 1.3709 7.7311 1.8362 C.3 1 noname 0.0549 24 C15 0.6539 3.3972 -3.9072 C.3 1 noname -0.0024 25 N3 0.6843 8.8046 1.0423 N.3 1 noname -0.2619 26 C16 1.5053 8.0252 3.3594 C.3 1 noname 0.0171 27 C17 0.2918 2.0065 -4.4322 C.3 1 noname -0.0406 28 C18 -0.7220 9.1786 1.3236 C.3 1 noname 0.2142 29 C19 2.1384 9.3044 3.7451 C.2 1 noname -0.0566 30 C20 0.6805 1.9015 -5.9083 C.3 1 noname -0.0523 31 O8 -1.5586 8.0458 1.1411 O.3 1 noname -0.3340 32 O9 -1.1237 10.2116 0.4359 O.3 1 noname -0.3556 33 C21 2.8029 10.1700 2.8040 C.2 1 noname -0.0629 34 C22 2.0379 9.6633 5.1324 C.2 1 noname -0.0629 35 C23 0.3184 0.5108 -6.4334 C.3 1 noname -0.0561 36 C24 -2.9059 8.4041 1.4107 C.3 1 noname 0.0645 37 C25 3.3592 11.4011 3.2547 C.2 1 noname -0.0628 38 C26 2.5974 10.9010 5.5869 C.2 1 noname -0.0628 39 C27 0.7071 0.4058 -7.9095 C.3 1 noname -0.0654 40 C28 -3.8073 7.1836 1.2141 C.3 1 noname -0.0362 41 C29 -3.0234 8.8978 2.8541 C.3 1 noname -0.0362 42 C30 -3.3388 9.5171 0.4542 C.3 1 noname -0.0362 43 C31 3.2524 11.7471 4.6378 C.2 1 noname -0.0677 44 H1 -3.0239 -0.9943 2.1441 H 1 noname 0.2216 45 H2 -1.4001 2.9201 1.4747 H 1 noname 0.0634 46 H3 -3.7077 2.4380 -2.9657 H 1 noname 0.0650 47 H4 -3.0814 -1.3738 -1.0382 H 1 noname 0.0682 48 H5 -4.8017 -0.7174 -0.6213 H 1 noname 0.0682 49 H6 -2.7611 4.6123 -2.2733 H 1 noname 0.0626 50 H7 -1.6908 5.8214 -0.9333 H 1 noname 0.0333 51 H8 -1.3796 5.3550 0.8695 H 1 noname 0.0333 52 H9 0.6195 4.1420 0.0525 H 1 noname 0.0510 53 H10 -6.3591 -1.0458 -2.4230 H 1 noname 0.2213 54 H11 1.4880 6.8290 -0.5524 H 1 noname 0.1252 55 H12 0.1198 5.6065 -2.5632 H 1 noname 0.0791 56 H13 -0.1050 6.1265 1.8810 H 1 noname 0.0791 57 H14 2.4927 4.9471 -1.3839 H 1 noname 0.2122 58 H15 -0.1466 2.7618 -1.9540 H 1 noname 0.1247 59 H16 1.5251 5.3925 3.1273 H 1 noname 0.2122 60 H17 2.3851 7.7779 1.4395 H 1 noname 0.0511 61 H18 0.0307 4.1200 -4.4338 H 1 noname 0.0428 62 H19 1.7396 3.4883 -3.9390 H 1 noname 0.0428 63 H20 1.1785 9.2850 0.3039 H 1 noname 0.1276 64 H21 0.4886 8.1068 3.7438 H 1 noname 0.0333 65 H22 2.1790 7.2662 3.7570 H 1 noname 0.0333 66 H23 0.9147 1.2940 -3.8914 H 1 noname 0.0279 67 H24 -0.7942 1.9257 -4.3863 H 1 noname 0.0279 68 H25 -0.8489 9.5368 2.3452 H 1 noname 0.1114 69 H26 0.0576 2.6140 -6.4491 H 1 noname 0.0267 70 H27 1.7665 1.9823 -5.9543 H 1 noname 0.0267 71 H28 -1.4193 10.9717 0.9423 H 1 noname 0.2147 72 H29 2.8847 9.8939 1.7527 H 1 noname 0.0625 73 H30 1.5389 8.9988 5.8378 H 1 noname 0.0625 74 H31 0.9413 -0.2017 -5.8926 H 1 noname 0.0264 75 H32 -0.7676 0.4300 -6.3874 H 1 noname 0.0264 76 H33 3.8589 12.0681 2.5522 H 1 noname 0.0622 77 H34 2.5261 11.1933 6.6345 H 1 noname 0.0622 78 H35 0.7814 -0.6443 -8.1918 H 1 noname 0.0230 79 H36 -0.0523 0.8935 -8.5207 H 1 noname 0.0230 80 H37 1.6690 0.8935 -8.0675 H 1 noname 0.0230 81 H38 -4.0998 6.7875 2.1866 H 1 noname 0.0259 82 H39 -4.6981 7.4755 0.6579 H 1 noname 0.0259 83 H40 -3.2662 6.4181 0.6579 H 1 noname 0.0259 84 H41 -3.0782 8.0423 3.5273 H 1 noname 0.0259 85 H42 -2.1508 9.5013 3.1038 H 1 noname 0.0259 86 H43 -3.9249 9.5013 2.9594 H 1 noname 0.0259 87 H44 -3.6744 10.3802 1.0292 H 1 noname 0.0259 88 H45 -2.4956 9.8046 -0.1740 H 1 noname 0.0259 89 H46 -4.1546 9.1595 -0.1740 H 1 noname 0.0259 90 H47 3.6847 12.6873 4.9801 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 9 12 1 12 9 11 1 13 10 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 1 19 17 19 1 20 18 20 1 21 18 21 1 22 19 22 1 23 19 23 1 24 21 24 1 25 23 25 1 26 23 26 1 27 24 27 1 28 25 28 1 29 26 29 1 30 27 30 1 31 28 31 1 32 28 32 1 33 29 33 2 34 29 34 1 35 30 35 1 36 31 36 1 37 33 37 1 38 34 38 2 39 35 39 1 40 36 40 1 41 36 41 1 42 36 42 1 43 37 43 2 44 38 43 1 45 3 44 1 46 6 45 1 47 8 46 1 48 10 47 1 49 10 48 1 50 11 49 1 51 12 50 1 52 12 51 1 53 14 52 1 54 16 53 1 55 17 54 1 56 18 55 1 57 19 56 1 58 20 57 1 59 21 58 1 60 22 59 1 61 23 60 1 62 24 61 1 63 24 62 1 64 25 63 1 65 26 64 1 66 26 65 1 67 27 66 1 68 27 67 1 69 28 68 1 70 30 69 1 71 30 70 1 72 32 71 1 73 33 72 1 74 34 73 1 75 35 74 1 76 35 75 1 77 37 76 1 78 38 77 1 79 39 78 1 80 39 79 1 81 39 80 1 82 40 81 1 83 40 82 1 84 40 83 1 85 41 84 1 86 41 85 1 87 41 86 1 88 42 87 1 89 42 88 1 90 42 89 1 91 43 90 1 @SUBSTRUCTURE 1 noname 1