@MOLECULE 50315066 89 95 1 SMALL USER_CHARGES @ATOM 1 O1 11.0919 10.5789 -4.6744 O.2 1 noname -0.2544 2 C1 11.5612 9.7733 -3.8418 C.2 1 noname 0.1197 3 N1 11.7466 10.0819 -2.4662 N.3 1 noname -0.1327 4 N2 11.9679 8.4463 -4.1701 N.3 1 noname -0.1235 5 C2 11.0471 10.9962 -1.7199 C.2 1 noname -0.0525 6 C3 11.3365 7.6999 -5.1115 C.2 1 noname -0.0027 7 C4 11.8416 11.7630 -0.8055 C.2 1 noname -0.0357 8 C5 9.6325 11.2026 -1.8338 C.2 1 noname -0.0357 9 C6 9.9549 7.3645 -4.9319 C.2 1 noname -0.0217 10 C7 12.0740 7.3737 -6.3000 C.2 1 noname -0.0217 11 C8 11.2278 12.7708 -0.0072 C.2 1 noname -0.0584 12 C9 9.0146 12.1966 -1.0206 C.2 1 noname -0.0584 13 C10 9.2806 6.7457 -6.0134 C.2 1 noname -0.0112 14 C11 11.3748 6.7531 -7.3744 C.2 1 noname -0.0112 15 C12 9.8095 12.9821 -0.1095 C.2 1 noname -0.0308 16 C13 9.9748 6.4500 -7.2405 C.2 1 noname -0.0179 17 N3 9.1845 13.9207 0.7196 N.3 1 noname -0.1341 18 C14 9.2708 5.7922 -8.3138 C.2 1 noname 0.0825 19 C15 8.4033 15.0266 0.1713 C.3 1 noname 0.0159 20 C16 9.3754 13.8673 2.1703 C.3 1 noname 0.0159 21 N4 9.8956 5.3183 -9.4427 N.2 1 noname -0.2149 22 N5 7.9276 5.5387 -8.1944 N.2 1 noname -0.2363 23 C17 8.8263 16.4133 0.7544 C.3 1 noname 0.0117 24 C18 9.7698 15.2412 2.7860 C.3 1 noname 0.0117 25 C19 9.2071 4.6365 -10.4004 C.2 1 noname 0.0996 26 C20 7.2180 4.8764 -9.1373 C.2 1 noname 0.0720 27 N6 9.9655 16.2785 1.7237 N.3 1 noname -0.2983 28 N7 7.8812 4.4524 -10.2285 N.2 1 noname -0.2227 29 N8 9.7142 3.9137 -11.4476 N.3 1 noname -0.0502 30 C21 5.7937 4.5529 -8.9433 C.3 1 noname 0.0868 31 C22 10.2287 17.5733 2.3495 C.3 1 noname 0.0041 32 C23 10.5629 2.7835 -11.2193 C.3 1 noname 0.0412 33 C24 9.0868 3.8010 -12.7430 C.3 1 noname 0.0412 34 C25 5.6582 3.2141 -8.1422 C.3 1 noname -0.0195 35 C26 4.9720 4.6293 -10.2779 C.3 1 noname -0.0195 36 C27 10.5945 18.5957 1.2717 C.3 1 noname -0.0498 37 C28 11.3893 17.4359 3.3370 C.3 1 noname -0.0498 38 C29 11.7743 2.8494 -12.2213 C.3 1 noname 0.0628 39 C30 9.5408 1.6745 -11.5903 C.3 1 noname -0.0332 40 C31 10.1921 3.9435 -13.8539 C.3 1 noname 0.0628 41 C32 8.5649 2.3466 -12.6027 C.3 1 noname -0.0332 42 C33 4.1568 2.8215 -8.0412 C.3 1 noname 0.0474 43 C34 3.5269 4.1161 -10.0370 C.3 1 noname 0.0474 44 O2 11.3031 3.0132 -13.6058 O.3 1 noname -0.3780 45 O3 3.5464 2.8207 -9.3669 O.3 1 noname -0.3812 46 H1 12.4655 9.5898 -1.9551 H 1 noname 0.1385 47 H2 12.7514 8.0081 -3.7072 H 1 noname 0.1385 48 H3 12.9124 11.5797 -0.7172 H 1 noname 0.0639 49 H4 9.0353 10.6122 -2.5287 H 1 noname 0.0639 50 H5 9.4318 7.5742 -3.9989 H 1 noname 0.0639 51 H6 13.1386 7.5919 -6.3845 H 1 noname 0.0639 52 H7 11.8341 13.3709 0.6714 H 1 noname 0.0639 53 H8 7.9388 12.3555 -1.0951 H 1 noname 0.0639 54 H9 8.2254 6.4967 -5.9012 H 1 noname 0.0630 55 H10 11.9080 6.5115 -8.2938 H 1 noname 0.0630 56 H11 8.6419 15.0356 -0.8923 H 1 noname 0.0448 57 H12 7.3815 14.8351 0.4990 H 1 noname 0.0448 58 H13 8.3963 13.6051 2.5710 H 1 noname 0.0448 59 H14 10.2215 13.1956 2.3157 H 1 noname 0.0448 60 H15 9.2152 17.0039 -0.0751 H 1 noname 0.0444 61 H16 7.9851 16.7840 1.3401 H 1 noname 0.0444 62 H17 8.9203 15.5822 3.3777 H 1 noname 0.0444 63 H18 10.7450 15.1132 3.2558 H 1 noname 0.0444 64 H19 5.3947 5.3547 -8.3221 H 1 noname 0.0386 65 H20 9.3162 17.8693 2.8669 H 1 noname 0.0461 66 H21 10.9774 2.7288 -10.2127 H 1 noname 0.0496 67 H22 8.3261 4.5545 -12.9470 H 1 noname 0.0496 68 H23 6.1447 2.4394 -8.7348 H 1 noname 0.0297 69 H24 5.9973 3.4168 -7.1263 H 1 noname 0.0297 70 H25 4.8867 5.6846 -10.5373 H 1 noname 0.0297 71 H26 5.4359 3.9324 -10.9758 H 1 noname 0.0297 72 H27 10.9253 19.5202 1.7451 H 1 noname 0.0246 73 H28 11.3974 18.1979 0.6510 H 1 noname 0.0246 74 H29 9.7215 18.7975 0.6510 H 1 noname 0.0246 75 H30 11.0062 17.4813 4.3565 H 1 noname 0.0246 76 H31 11.8896 16.4805 3.1790 H 1 noname 0.0246 77 H32 12.0989 18.2481 3.1790 H 1 noname 0.0246 78 H33 12.3368 3.7566 -12.0005 H 1 noname 0.0583 79 H34 12.2731 1.8804 -12.2009 H 1 noname 0.0583 80 H35 10.0815 0.8903 -12.1200 H 1 noname 0.0284 81 H36 8.9735 1.4336 -10.6913 H 1 noname 0.0284 82 H37 9.7548 3.6229 -14.7995 H 1 noname 0.0583 83 H38 10.6259 4.9394 -13.7639 H 1 noname 0.0583 84 H39 7.5796 2.3908 -12.1385 H 1 noname 0.0284 85 H40 8.6916 1.8539 -13.5667 H 1 noname 0.0284 86 H41 4.1062 1.7887 -7.6966 H 1 noname 0.0566 87 H42 3.6449 3.6072 -7.4854 H 1 noname 0.0566 88 H43 3.0473 4.7982 -9.3349 H 1 noname 0.0566 89 H44 3.0756 3.9312 -11.0118 H 1 noname 0.0566 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 32 1 36 29 33 1 37 30 34 1 38 30 35 1 39 31 36 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 33 41 1 45 34 42 1 46 35 43 1 47 38 44 1 48 39 41 1 49 40 44 1 50 42 45 1 51 43 45 1 52 3 46 1 53 4 47 1 54 7 48 1 55 8 49 1 56 9 50 1 57 10 51 1 58 11 52 1 59 12 53 1 60 13 54 1 61 14 55 1 62 19 56 1 63 19 57 1 64 20 58 1 65 20 59 1 66 23 60 1 67 23 61 1 68 24 62 1 69 24 63 1 70 30 64 1 71 31 65 1 72 32 66 1 73 33 67 1 74 34 68 1 75 34 69 1 76 35 70 1 77 35 71 1 78 36 72 1 79 36 73 1 80 36 74 1 81 37 75 1 82 37 76 1 83 37 77 1 84 38 78 1 85 38 79 1 86 39 80 1 87 39 81 1 88 40 82 1 89 40 83 1 90 41 84 1 91 41 85 1 92 42 86 1 93 42 87 1 94 43 88 1 95 43 89 1 @SUBSTRUCTURE 1 noname 1