@MOLECULE DB03235 74 76 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4571 5.4607 0.9443 O.2 1 noname -0.1443 2 N1 -0.5969 4.7779 1.3331 N.2 1 noname -0.0118 3 O2 -0.1860 4.8943 2.5238 O.3 1 noname -0.1443 4 C1 -0.0572 3.8930 0.5402 C.2 1 noname 0.0572 5 C2 0.9949 3.0468 0.9905 C.2 1 noname 0.0679 6 C3 -0.5013 3.7419 -0.8041 C.2 1 noname 0.0506 7 C4 1.5819 2.0591 0.1258 C.2 1 noname 0.0421 8 C5 0.0320 2.7227 -1.6465 C.2 1 noname 0.0207 9 O3 2.7951 1.4499 0.3756 O.3 1 noname -0.2484 10 C6 1.0206 1.8131 -1.1523 C.2 1 noname 0.0393 11 C7 -0.3223 2.7589 -2.9738 C.2 1 noname 0.0068 12 C8 3.9618 2.2975 0.1086 C.3 1 noname 0.1922 13 O4 -1.2768 3.5962 -3.3347 O.3 1 noname -0.2607 14 N2 0.2142 2.0318 -3.8860 N.2 1 noname -0.2263 15 O5 5.1404 1.6593 0.7167 O.3 1 noname -0.3409 16 C9 4.2403 2.7329 -1.3801 C.3 1 noname 0.1338 17 C10 -0.1300 2.1587 -5.1979 C.3 1 noname 0.0431 18 C11 6.4836 1.7967 0.1317 C.3 1 noname 0.1124 19 O6 3.1701 3.2397 -2.1800 O.3 1 noname -0.3849 20 C12 5.0538 1.6177 -2.0632 C.3 1 noname 0.1134 21 C13 0.4565 0.9032 -5.8256 C.3 1 noname -0.0205 22 C14 6.4779 1.5458 -1.4345 C.3 1 noname 0.1112 23 C15 7.1576 3.1131 0.6070 C.3 1 noname 0.0722 24 O7 5.0825 1.7960 -3.4697 O.3 1 noname -0.3873 25 C16 0.2545 0.8639 -7.3494 C.3 1 noname 0.0001 26 O8 7.3488 2.3585 -2.2212 O.3 1 noname -0.3874 27 O9 7.2725 3.1018 2.0223 O.3 1 noname -0.3934 28 N3 1.1396 -0.0941 -8.0328 N.3 1 noname -0.3006 29 C17 0.5992 -0.4244 -9.4006 C.3 1 noname 0.0111 30 C18 2.6045 0.2645 -7.8694 C.3 1 noname 0.0111 31 C19 1.7069 -0.6189 -10.4897 C.3 1 noname 0.0111 32 C20 3.1874 0.9725 -9.1228 C.3 1 noname 0.0111 33 N4 2.9198 0.2486 -10.3899 N.3 1 noname -0.3006 34 C21 2.9354 1.1947 -11.5044 C.3 1 noname -0.0005 35 C22 2.9662 0.4250 -12.8264 C.3 1 noname -0.0280 36 C23 2.9825 1.4151 -13.9927 C.3 1 noname -0.0064 37 N5 3.0119 0.6797 -15.2559 N.3 1 noname -0.3304 38 H1 1.3565 3.1568 2.0129 H 1 noname 0.0674 39 H2 -1.2620 4.4177 -1.1948 H 1 noname 0.0654 40 H3 1.3396 0.9505 -1.7374 H 1 noname 0.0658 41 H4 3.7089 3.2131 0.6432 H 1 noname 0.0956 42 H5 -1.6943 3.9623 -2.5515 H 1 noname 0.2199 43 H6 4.7377 3.7028 -1.3854 H 1 noname 0.0682 44 H7 -1.2184 2.1165 -5.2377 H 1 noname 0.0515 45 H8 0.3953 3.0375 -5.5720 H 1 noname 0.0515 46 H9 7.0702 0.9900 0.5713 H 1 noname 0.0657 47 H10 2.4726 3.5701 -1.6090 H 1 noname 0.2108 48 H11 4.5496 0.6543 -1.9885 H 1 noname 0.0658 49 H12 1.5323 0.9594 -5.6597 H 1 noname 0.0298 50 H13 -0.1150 0.0692 -5.4183 H 1 noname 0.0298 51 H14 6.9480 0.5709 -1.5640 H 1 noname 0.0657 52 H15 8.1828 3.1256 0.2371 H 1 noname 0.0591 53 H16 6.4867 3.9419 0.3813 H 1 noname 0.0591 54 H17 5.0913 0.9383 -3.9008 H 1 noname 0.2106 55 H18 -0.7550 0.4912 -7.5227 H 1 noname 0.0431 56 H19 0.5472 1.8423 -7.7302 H 1 noname 0.0431 57 H20 7.9087 2.8810 -1.6423 H 1 noname 0.2106 58 H21 7.2979 2.1941 2.3340 H 1 noname 0.2101 59 H22 0.1047 -1.3889 -9.2852 H 1 noname 0.0443 60 H23 0.0226 0.4517 -9.6973 H 1 noname 0.0443 61 H24 2.6413 0.9906 -7.0573 H 1 noname 0.0443 62 H25 3.1316 -0.6850 -7.7758 H 1 noname 0.0443 63 H26 2.0904 -1.6300 -10.3529 H 1 noname 0.0443 64 H27 1.2516 -0.3323 -11.4377 H 1 noname 0.0443 65 H28 2.6595 1.9209 -9.2223 H 1 noname 0.0443 66 H29 4.2720 0.9613 -9.0145 H 1 noname 0.0443 67 H30 1.9868 1.7296 -11.4574 H 1 noname 0.0431 68 H31 3.8744 1.7419 -11.4206 H 1 noname 0.0431 69 H32 3.9144 -0.1117 -12.8560 H 1 noname 0.0292 70 H33 2.0269 -0.1240 -12.8928 H 1 noname 0.0292 71 H34 2.0346 1.9531 -13.9805 H 1 noname 0.0426 72 H35 3.9221 1.9654 -13.9437 H 1 noname 0.0426 73 H36 2.1476 0.4257 -15.7126 H 1 noname 0.1184 74 H37 3.8965 0.4257 -15.6719 H 1 noname 0.1184 @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 6 8 2 8 7 9 1 9 7 10 2 10 8 11 1 11 8 10 1 12 12 9 1 13 11 13 1 14 11 14 2 15 12 15 1 16 12 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 18 23 1 24 20 24 1 25 20 22 1 26 21 25 1 27 22 26 1 28 23 27 1 29 25 28 1 30 28 29 1 31 28 30 1 32 29 31 1 33 30 32 1 34 31 33 1 35 32 33 1 36 33 34 1 37 34 35 1 38 35 36 1 39 36 37 1 40 5 38 1 41 6 39 1 42 10 40 1 43 12 41 1 44 13 42 1 45 16 43 1 46 17 44 1 47 17 45 1 48 18 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 25 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 65 31 63 1 66 31 64 1 67 32 65 1 68 32 66 1 69 34 67 1 70 34 68 1 71 35 69 1 72 35 70 1 73 36 71 1 74 36 72 1 75 37 73 1 76 37 74 1 @SUBSTRUCTURE 1 noname 1