@MOLECULE DB04613 94 95 1 SMALL USER_CHARGES @ATOM 1 O1 -9.2280 -5.5030 -0.8601 O.2 1 noname -0.2958 2 C1 -9.5933 -5.6777 -2.0427 C.2 1 noname 0.0388 3 N1 -9.6775 -6.8870 -2.8656 N.3 1 noname -0.0794 4 C2 -10.0948 -4.7059 -3.0963 C.3 1 noname 0.0357 5 C3 -11.0259 -6.8241 -3.4645 C.3 1 noname 0.0034 6 C4 -11.4372 -5.3510 -3.4335 C.3 1 noname -0.0290 7 C5 -9.9530 -3.1773 -2.9193 C.3 1 noname -0.0225 8 C6 -8.4731 -2.7880 -2.6487 C.3 1 noname 0.0335 9 N2 -8.2587 -1.4419 -2.1187 N.3 1 noname -0.0699 10 C7 -7.6029 -2.8888 -3.9163 C.2 1 noname -0.0186 11 C8 -8.7136 -1.3347 -0.7246 C.2 1 noname 0.0480 12 C9 -6.5580 -3.7112 -3.9419 C.2 1 noname 0.0542 13 O2 -9.1141 -2.2884 -0.0228 O.2 1 noname -0.2903 14 C10 -8.6221 0.1256 -0.2618 C.3 1 noname 0.0880 15 C11 -5.7900 -3.8002 -5.0607 C.2 1 noname 0.0937 16 N3 -9.2524 1.0076 -1.2598 N.3 1 noname -0.0663 17 C12 -9.3696 0.1454 1.0904 C.3 1 noname -0.0265 18 O3 -4.8079 -4.5731 -5.0848 O.2 1 noname -0.2612 19 O4 -6.0882 -3.0537 -6.1453 O.3 1 noname -0.2100 20 C13 -8.8462 2.4088 -1.0765 C.2 1 noname 0.0494 21 C14 -9.3494 1.5638 1.6636 C.3 1 noname -0.0451 22 C15 -5.2863 -3.1466 -7.3135 C.3 1 noname 0.0539 23 O5 -8.0092 2.7699 -0.2211 O.2 1 noname -0.2899 24 C16 -9.5447 3.3894 -2.0327 C.3 1 noname 0.0901 25 C17 -10.0896 1.5834 3.0025 C.3 1 noname -0.0627 26 C18 -7.9007 2.0079 1.8751 C.3 1 noname -0.0627 27 C19 -5.8366 -2.2045 -8.3861 C.3 1 noname -0.0409 28 N4 -10.9944 3.1271 -2.1007 N.3 1 noname -0.0661 29 C20 -9.2409 4.7761 -1.4131 C.3 1 noname -0.0227 30 C21 -11.6241 3.7979 -3.2531 C.2 1 noname 0.0495 31 C22 -9.8132 4.8376 0.0045 C.3 1 noname -0.0608 32 C23 -9.8826 5.8692 -2.2700 C.3 1 noname -0.0608 33 O6 -10.9719 4.4440 -4.1014 O.2 1 noname -0.2899 34 C24 -13.1556 3.6344 -3.3223 C.3 1 noname 0.0903 35 N5 -13.7439 3.8862 -1.9993 N.3 1 noname -0.0675 36 C25 -13.5999 4.6987 -4.3601 C.3 1 noname -0.0227 37 C26 -15.1549 3.4781 -1.8725 C.2 1 noname 0.0274 38 C27 -13.1900 6.0895 -3.8717 C.3 1 noname -0.0608 39 C28 -12.9281 4.4118 -5.7044 C.3 1 noname -0.0608 40 O7 -15.7804 2.9565 -2.8208 O.2 1 noname -0.2930 41 C29 -15.7802 3.7193 -0.5722 C.2 1 noname 0.0454 42 C30 -17.1408 3.6146 -0.3306 C.2 1 noname 0.0834 43 C31 -15.1762 4.0749 0.6355 C.2 1 noname 0.0276 44 O8 -17.3716 3.8811 0.9727 O.3 1 noname -0.3447 45 C32 -16.2087 4.1605 1.5839 C.2 1 noname 0.0501 46 H1 -8.9711 -7.5980 -2.9907 H 1 noname 0.1309 47 H2 -9.4252 -4.6211 -3.9521 H 1 noname 0.0398 48 H3 -10.9240 -7.1242 -4.5075 H 1 noname 0.0433 49 H4 -11.6933 -7.3749 -2.8017 H 1 noname 0.0433 50 H5 -12.1196 -5.1952 -2.5980 H 1 noname 0.0287 51 H6 -11.7283 -5.0472 -4.4390 H 1 noname 0.0287 52 H7 -10.2225 -2.7305 -3.8763 H 1 noname 0.0293 53 H8 -10.5124 -2.9186 -2.0203 H 1 noname 0.0293 54 H9 -8.1609 -3.4639 -1.8525 H 1 noname 0.0514 55 H10 -7.8495 -0.6846 -2.6471 H 1 noname 0.1316 56 H11 -7.7346 -2.3452 -4.8518 H 1 noname 0.0594 57 H12 -6.3337 -4.3055 -3.0561 H 1 noname 0.0683 58 H13 -7.6056 0.5119 -0.1868 H 1 noname 0.0566 59 H14 -9.8849 0.6907 -1.9806 H 1 noname 0.1318 60 H15 -10.4127 -0.0910 0.8804 H 1 noname 0.0290 61 H16 -8.7977 -0.4769 1.7788 H 1 noname 0.0290 62 H17 -9.8400 2.2440 0.9673 H 1 noname 0.0298 63 H18 -4.3011 -2.7847 -7.0194 H 1 noname 0.0570 64 H19 -5.4073 -4.1700 -7.6687 H 1 noname 0.0570 65 H20 -9.2358 3.2903 -3.0734 H 1 noname 0.0569 66 H21 -10.2717 0.5605 3.3320 H 1 noname 0.0233 67 H22 -9.4832 2.1019 3.7453 H 1 noname 0.0233 68 H23 -11.0410 2.1019 2.8841 H 1 noname 0.0233 69 H24 -7.6925 2.0717 2.9432 H 1 noname 0.0233 70 H25 -7.2279 1.2832 1.4165 H 1 noname 0.0233 71 H26 -7.7495 2.9851 1.4165 H 1 noname 0.0233 72 H27 -6.3306 -1.3587 -7.9080 H 1 noname 0.0254 73 H28 -5.0171 -1.8429 -9.0073 H 1 noname 0.0254 74 H29 -6.5541 -2.7407 -9.0073 H 1 noname 0.0254 75 H30 -11.4966 2.5555 -1.4364 H 1 noname 0.1319 76 H31 -8.1643 4.9407 -1.3714 H 1 noname 0.0318 77 H32 -9.9645 3.8254 0.3795 H 1 noname 0.0234 78 H33 -9.1161 5.3656 0.6551 H 1 noname 0.0234 79 H34 -10.7666 5.3656 -0.0112 H 1 noname 0.0234 80 H35 -10.3264 6.6251 -1.6222 H 1 noname 0.0234 81 H36 -9.1218 6.3311 -2.8992 H 1 noname 0.0234 82 H37 -10.6568 5.4300 -2.8992 H 1 noname 0.0234 83 H38 -13.4952 2.6272 -3.5635 H 1 noname 0.0569 84 H39 -13.2229 4.3041 -1.2416 H 1 noname 0.1322 85 H40 -14.6819 4.6707 -4.4890 H 1 noname 0.0318 86 H41 -13.1854 6.1052 -2.7818 H 1 noname 0.0234 87 H42 -12.1926 6.3256 -4.2426 H 1 noname 0.0234 88 H43 -13.9000 6.8287 -4.2426 H 1 noname 0.0234 89 H44 -12.8547 3.3342 -5.8512 H 1 noname 0.0234 90 H45 -13.5216 4.8483 -6.5077 H 1 noname 0.0234 91 H46 -11.9294 4.8483 -5.7120 H 1 noname 0.0234 92 H47 -17.9132 3.3608 -1.0566 H 1 noname 0.0908 93 H48 -14.1137 4.2502 0.8038 H 1 noname 0.0652 94 H49 -16.1202 4.4081 2.6417 H 1 noname 0.0900 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 17 21 1 22 19 22 1 23 20 23 2 24 20 24 1 25 21 25 1 26 21 26 1 27 22 27 1 28 24 28 1 29 24 29 1 30 28 30 1 31 29 31 1 32 29 32 1 33 30 33 2 34 30 34 1 35 34 35 1 36 34 36 1 37 35 37 1 38 36 38 1 39 36 39 1 40 37 40 2 41 37 41 1 42 41 42 2 43 41 43 1 44 42 44 1 45 43 45 2 46 44 45 1 47 3 46 1 48 4 47 1 49 5 48 1 50 5 49 1 51 6 50 1 52 6 51 1 53 7 52 1 54 7 53 1 55 8 54 1 56 9 55 1 57 10 56 1 58 12 57 1 59 14 58 1 60 16 59 1 61 17 60 1 62 17 61 1 63 21 62 1 64 22 63 1 65 22 64 1 66 24 65 1 67 25 66 1 68 25 67 1 69 25 68 1 70 26 69 1 71 26 70 1 72 26 71 1 73 27 72 1 74 27 73 1 75 27 74 1 76 28 75 1 77 29 76 1 78 31 77 1 79 31 78 1 80 31 79 1 81 32 80 1 82 32 81 1 83 32 82 1 84 34 83 1 85 35 84 1 86 36 85 1 87 38 86 1 88 38 87 1 89 38 88 1 90 39 89 1 91 39 90 1 92 39 91 1 93 42 92 1 94 43 93 1 95 45 94 1 @SUBSTRUCTURE 1 noname 1