@MOLECULE 50315067 89 95 1 SMALL USER_CHARGES @ATOM 1 O1 5.5724 8.9336 1.7512 O.2 1 noname -0.2544 2 C1 4.5878 9.3960 2.3669 C.2 1 noname 0.1197 3 N1 4.4722 10.7520 2.8100 N.3 1 noname -0.1327 4 N2 3.4159 8.6338 2.7257 N.3 1 noname -0.1235 5 C2 5.1441 11.8002 2.2490 C.2 1 noname -0.0527 6 C3 3.0598 7.5901 1.9242 C.2 1 noname -0.0027 7 C4 5.5430 12.7797 3.2044 C.2 1 noname -0.0357 8 C5 5.4606 11.9159 0.8348 C.2 1 noname -0.0357 9 C6 2.7933 7.8126 0.5274 C.2 1 noname -0.0217 10 C7 3.0820 6.2793 2.4998 C.2 1 noname -0.0217 11 C8 6.2777 13.9119 2.7151 C.2 1 noname -0.0586 12 C9 6.2045 13.0426 0.3798 C.2 1 noname -0.0586 13 C10 2.6067 6.6957 -0.3270 C.2 1 noname -0.0112 14 C11 2.8743 5.1629 1.6381 C.2 1 noname -0.0112 15 C12 6.6121 14.0561 1.3182 C.2 1 noname -0.0309 16 C13 2.6422 5.3674 0.2283 C.2 1 noname -0.0179 17 N3 7.3178 15.2008 0.9023 N.3 1 noname -0.1358 18 C14 2.3857 4.2300 -0.6170 C.2 1 noname 0.0825 19 C15 8.5492 15.1757 0.1222 C.3 1 noname 0.0046 20 C16 6.7818 16.5476 1.1539 C.3 1 noname 0.0046 21 N4 2.2597 2.9409 -0.1378 N.2 1 noname -0.2149 22 N5 2.1786 4.4048 -1.9637 N.2 1 noname -0.2363 23 C17 9.6998 15.9597 0.8304 C.3 1 noname -0.0242 24 C18 7.7601 17.4191 1.9823 C.3 1 noname -0.0242 25 C19 1.9688 1.8995 -0.9702 C.2 1 noname 0.0996 26 C20 1.8857 3.3908 -2.8057 C.2 1 noname 0.0720 27 C21 9.2651 16.9847 1.9184 C.3 1 noname 0.0115 28 N6 1.8226 2.1552 -2.2850 N.2 1 noname -0.2227 29 N7 1.5389 0.6312 -0.6610 N.3 1 noname -0.0502 30 C22 1.6044 3.6177 -4.2342 C.3 1 noname 0.0868 31 N8 10.1123 18.1732 1.8345 N.3 1 noname -0.3062 32 C23 0.3436 0.4117 0.1065 C.3 1 noname 0.0412 33 C24 1.8905 -0.5581 -1.4028 C.3 1 noname 0.0412 34 C25 0.0984 3.9962 -4.4443 C.3 1 noname -0.0195 35 C26 2.1477 2.4677 -5.1588 C.3 1 noname -0.0195 36 C27 11.5073 17.7937 2.0522 C.3 1 noname -0.0133 37 C28 9.9728 18.7786 0.5111 C.3 1 noname -0.0133 38 C29 0.6208 -0.6801 1.2135 C.3 1 noname 0.0628 39 C30 -0.5187 -0.1304 -1.0596 C.3 1 noname -0.0332 40 C31 2.2883 -1.7002 -0.3876 C.3 1 noname 0.0628 41 C32 0.5048 -0.7640 -2.0575 C.3 1 noname -0.0332 42 C33 -0.1395 4.1714 -5.9706 C.3 1 noname 0.0474 43 C34 1.7022 2.7674 -6.6158 C.3 1 noname 0.0474 44 O2 1.2408 -1.8797 0.6299 O.3 1 noname -0.3780 45 O3 0.2644 2.9574 -6.6500 O.3 1 noname -0.3812 46 H1 3.8663 10.9887 3.5826 H 1 noname 0.1385 47 H2 2.8461 8.8303 3.5362 H 1 noname 0.1385 48 H3 5.2975 12.6681 4.2605 H 1 noname 0.0639 49 H4 5.1410 11.1600 0.1175 H 1 noname 0.0639 50 H5 2.7332 8.8214 0.1189 H 1 noname 0.0639 51 H6 3.2526 6.1350 3.5667 H 1 noname 0.0639 52 H7 6.5893 14.6810 3.4218 H 1 noname 0.0639 53 H8 6.4595 13.1284 -0.6765 H 1 noname 0.0639 54 H9 2.4390 6.8553 -1.3921 H 1 noname 0.0630 55 H10 2.8930 4.1563 2.0557 H 1 noname 0.0630 56 H11 8.8402 14.1258 0.0877 H 1 noname 0.0435 57 H12 8.3102 15.7056 -0.7999 H 1 noname 0.0435 58 H13 6.6934 17.0093 0.1705 H 1 noname 0.0435 59 H14 5.8926 16.3926 1.7651 H 1 noname 0.0435 60 H15 10.2791 15.2051 1.3626 H 1 noname 0.0296 61 H16 10.1692 16.5548 0.0471 H 1 noname 0.0296 62 H17 7.7186 18.4088 1.5274 H 1 noname 0.0296 63 H18 7.4571 17.2834 3.0205 H 1 noname 0.0296 64 H19 9.4553 16.4749 2.8629 H 1 noname 0.0467 65 H20 2.2014 4.4926 -4.4916 H 1 noname 0.0386 66 H21 -0.0369 1.2936 0.6218 H 1 noname 0.0496 67 H22 2.7286 -0.4587 -2.0925 H 1 noname 0.0496 68 H23 -0.4975 3.1412 -4.1249 H 1 noname 0.0297 69 H24 -0.0573 4.9716 -3.9834 H 1 noname 0.0297 70 H25 3.2360 2.5265 -5.1427 H 1 noname 0.0297 71 H26 1.6471 1.5472 -4.8584 H 1 noname 0.0297 72 H27 11.7063 17.7396 3.1225 H 1 noname 0.0394 73 H28 11.6942 16.8205 1.5981 H 1 noname 0.0394 74 H29 12.1614 18.5381 1.5981 H 1 noname 0.0394 75 H30 9.8935 17.9937 -0.2411 H 1 noname 0.0394 76 H31 9.0753 19.3968 0.4871 H 1 noname 0.0394 77 H32 10.8455 19.3968 0.3005 H 1 noname 0.0394 78 H33 1.3683 -0.2768 1.8965 H 1 noname 0.0583 79 H34 -0.3430 -1.0154 1.5966 H 1 noname 0.0583 80 H35 -1.1408 -0.9330 -0.6635 H 1 noname 0.0284 81 H36 -0.9810 0.7249 -1.5523 H 1 noname 0.0284 82 H37 2.3163 -2.6400 -0.9391 H 1 noname 0.0583 83 H38 3.1676 -1.3646 0.1623 H 1 noname 0.0583 84 H39 0.4849 -0.1757 -2.9749 H 1 noname 0.0284 85 H40 0.3156 -1.8369 -2.0939 H 1 noname 0.0284 86 H41 -1.2130 4.2595 -6.1380 H 1 noname 0.0566 87 H42 0.5339 4.9490 -6.3311 H 1 noname 0.0566 88 H43 2.1318 3.7256 -6.9081 H 1 noname 0.0566 89 H44 1.8950 1.8781 -7.2158 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 27 64 1 71 30 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