@MOLECULE 50315065 86 92 1 SMALL USER_CHARGES @ATOM 1 O1 5.6518 8.9006 1.9957 O.2 1 noname -0.2544 2 C1 4.5941 9.3980 2.4390 C.2 1 noname 0.1197 3 N1 4.4479 10.7744 2.7648 N.3 1 noname -0.1327 4 N2 3.4051 8.6458 2.6721 N.3 1 noname -0.1235 5 C2 5.1401 11.8313 2.2298 C.2 1 noname -0.0525 6 C3 3.0379 7.5983 1.8910 C.2 1 noname -0.0027 7 C4 5.5221 12.8416 3.1725 C.2 1 noname -0.0357 8 C5 5.4830 11.9383 0.8414 C.2 1 noname -0.0357 9 C6 2.7741 7.8178 0.4998 C.2 1 noname -0.0217 10 C7 3.0366 6.2941 2.4927 C.2 1 noname -0.0217 11 C8 6.2800 13.9664 2.7367 C.2 1 noname -0.0584 12 C9 6.2237 13.0736 0.4011 C.2 1 noname -0.0584 13 C10 2.5744 6.6804 -0.3210 C.2 1 noname -0.0112 14 C11 2.8349 5.1656 1.6476 C.2 1 noname -0.0112 15 C12 6.6243 14.0862 1.3460 C.2 1 noname -0.0308 16 C13 2.6173 5.3534 0.2380 C.2 1 noname -0.0179 17 N3 7.3081 15.2208 0.8941 N.3 1 noname -0.1341 18 C14 2.3804 4.2153 -0.6157 C.2 1 noname 0.0825 19 C15 8.5875 15.1164 0.1967 C.3 1 noname 0.0159 20 C16 6.7951 16.5593 1.1919 C.3 1 noname 0.0159 21 N4 2.2296 2.9356 -0.1371 N.2 1 noname -0.2149 22 N5 2.2098 4.3981 -1.9649 N.2 1 noname -0.2363 23 C17 9.6888 16.0384 0.8125 C.3 1 noname 0.0114 24 C18 7.8765 17.5115 1.7805 C.3 1 noname 0.0114 25 C19 1.9331 1.8982 -0.9691 C.2 1 noname 0.0996 26 C20 1.9289 3.3829 -2.8144 C.2 1 noname 0.0720 27 N6 9.1718 16.7936 2.0032 N.3 1 noname -0.3009 28 N7 1.8108 2.1497 -2.2893 N.2 1 noname -0.2227 29 N8 1.5306 0.6343 -0.6277 N.3 1 noname -0.0502 30 C21 1.6754 3.6241 -4.2457 C.3 1 noname 0.0868 31 C22 10.1854 17.7458 2.4540 C.3 1 noname -0.0045 32 C23 0.3215 0.4206 0.1087 C.3 1 noname 0.0412 33 C24 1.8728 -0.5595 -1.3638 C.3 1 noname 0.0412 34 C25 0.1700 3.9977 -4.4621 C.3 1 noname -0.0195 35 C26 2.2245 2.4708 -5.1570 C.3 1 noname -0.0195 36 C27 11.4580 16.9904 2.8424 C.3 1 noname -0.0524 37 C28 0.5968 -0.6408 1.2373 C.3 1 noname 0.0628 38 C29 -0.5344 -0.1522 -1.0538 C.3 1 noname -0.0332 39 C30 2.2627 -1.6898 -0.3407 C.3 1 noname 0.0628 40 C31 0.4922 -0.8053 -2.0279 C.3 1 noname -0.0332 41 C32 -0.1142 4.1385 -5.9845 C.3 1 noname 0.0474 42 C33 1.7782 2.7021 -6.6257 C.3 1 noname 0.0474 43 O2 1.2163 -1.8532 0.6788 O.3 1 noname -0.3780 44 O3 0.3421 2.9476 -6.6941 O.3 1 noname -0.3812 45 H1 3.7669 11.0339 3.4641 H 1 noname 0.1385 46 H2 2.7849 8.8686 3.4374 H 1 noname 0.1385 47 H3 5.2362 12.7545 4.2207 H 1 noname 0.0639 48 H4 5.1849 11.1675 0.1306 H 1 noname 0.0639 49 H5 2.7267 8.8217 0.0777 H 1 noname 0.0639 50 H6 3.1850 6.1640 3.5646 H 1 noname 0.0639 51 H7 6.5916 14.7236 3.4562 H 1 noname 0.0639 52 H8 6.4826 13.1669 -0.6535 H 1 noname 0.0639 53 H9 2.3874 6.8265 -1.3849 H 1 noname 0.0630 54 H10 2.8470 4.1639 2.0772 H 1 noname 0.0630 55 H11 8.9050 14.0851 0.3502 H 1 noname 0.0448 56 H12 8.3860 15.4804 -0.8108 H 1 noname 0.0448 57 H13 6.5007 16.9668 0.2248 H 1 noname 0.0448 58 H14 6.0465 16.4046 1.9689 H 1 noname 0.0448 59 H15 10.4735 15.3866 1.1965 H 1 noname 0.0444 60 H16 9.9264 16.7956 0.0653 H 1 noname 0.0444 61 H17 8.0847 18.2665 1.0224 H 1 noname 0.0444 62 H18 7.5329 17.8130 2.7700 H 1 noname 0.0444 63 H19 2.2756 4.4963 -4.5049 H 1 noname 0.0386 64 H20 10.4218 18.3649 1.5885 H 1 noname 0.0427 65 H21 9.7858 18.2038 3.3588 H 1 noname 0.0427 66 H22 -0.0736 1.3137 0.5929 H 1 noname 0.0496 67 H23 2.7103 -0.4451 -2.0519 H 1 noname 0.0496 68 H24 -0.4203 3.1514 -4.1108 H 1 noname 0.0297 69 H25 0.0221 4.9847 -4.0238 H 1 noname 0.0297 70 H26 3.3115 2.5499 -5.1473 H 1 noname 0.0297 71 H27 1.7421 1.5504 -4.8279 H 1 noname 0.0297 72 H28 11.5358 16.9442 3.9286 H 1 noname 0.0243 73 H29 11.4180 15.9791 2.4377 H 1 noname 0.0243 74 H30 12.3266 17.5097 2.4377 H 1 noname 0.0243 75 H31 1.3442 -0.2209 1.9105 H 1 noname 0.0583 76 H32 -0.3676 -0.9653 1.6279 H 1 noname 0.0583 77 H33 -1.1574 -0.9477 -0.6449 H 1 noname 0.0284 78 H34 -0.9950 0.6893 -1.5712 H 1 noname 0.0284 79 H35 2.2850 -2.6348 -0.8835 H 1 noname 0.0583 80 H36 3.1447 -1.3535 0.2044 H 1 noname 0.0583 81 H37 0.4691 -0.2453 -2.9628 H 1 noname 0.0284 82 H38 0.3123 -1.8803 -2.0319 H 1 noname 0.0284 83 H39 -1.1956 4.1616 -6.1196 H 1 noname 0.0566 84 H40 0.4998 4.9560 -6.3626 H 1 noname 0.0566 85 H41 2.2464 3.6237 -6.9715 H 1 noname 0.0566 86 H42 1.9393 1.7715 -7.1699 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 32 37 1 41 32 38 1 42 33 39 1 43 33 40 1 44 34 41 1 45 35 42 1 46 37 43 1 47 38 40 1 48 39 43 1 49 41 44 1 50 42 44 1 51 3 45 1 52 4 46 1 53 7 47 1 54 8 48 1 55 9 49 1 56 10 50 1 57 11 51 1 58 12 52 1 59 13 53 1 60 14 54 1 61 19 55 1 62 19 56 1 63 20 57 1 64 20 58 1 65 23 59 1 66 23 60 1 67 24 61 1 68 24 62 1 69 30 63 1 70 31 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 38 77 1 84 38 78 1 85 39 79 1 86 39 80 1 87 40 81 1 88 40 82 1 89 41 83 1 90 41 84 1 91 42 85 1 92 42 86 1 @SUBSTRUCTURE 1 noname 1