@MOLECULE 50334007 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 2.3436 -1.2086 -1.8738 O.2 1 noname -0.2539 2 C1 2.6080 -0.7717 -0.7329 C.2 1 noname 0.1089 3 N1 1.7340 -0.5960 0.2866 N.3 1 noname -0.0903 4 N2 3.8047 -0.3891 -0.2861 N.3 1 noname 0.0957 5 C2 0.4192 -0.9882 0.2298 C.2 1 noname -0.0101 6 C3 2.4151 -0.0402 1.3303 C.2 1 noname 0.0504 7 N3 3.6897 0.0639 0.9111 N.2 1 noname -0.2269 8 C4 5.0407 -0.4989 -0.9836 C.3 1 noname 0.0721 9 C5 0.1472 -2.3892 0.2308 C.2 1 noname -0.0107 10 C6 -0.6365 -0.0188 0.2619 C.2 1 noname -0.0196 11 C7 2.0079 0.4129 2.6342 C.2 1 noname -0.0067 12 C8 5.9959 -1.4014 -0.3072 C.2 1 noname 0.0108 13 C9 -1.1949 -2.8047 0.3625 C.2 1 noname -0.0314 14 C10 -1.9868 -0.4131 0.4416 C.2 1 noname -0.0367 15 C11 2.9592 1.1164 3.4474 C.2 1 noname -0.0019 16 C12 0.6767 0.2129 3.1243 C.2 1 noname -0.0256 17 N4 6.4240 -2.5449 -0.9539 N.2 1 noname -0.2450 18 C13 6.4649 -1.1129 1.0163 C.2 1 noname -0.0173 19 C14 -2.2424 -1.8052 0.5373 C.2 1 noname -0.0329 20 C15 -1.4748 -4.1953 0.3726 C.2 1 noname -0.0460 21 C16 2.5241 1.5889 4.7104 C.2 1 noname 0.0342 22 C17 0.2461 0.7457 4.3601 C.2 1 noname 0.0029 23 C18 7.2709 -3.4830 -0.4072 C.2 1 noname -0.0006 24 C19 7.3306 -2.0691 1.6161 C.2 1 noname -0.0389 25 C20 -3.5758 -2.2288 0.8153 C.2 1 noname -0.0471 26 C21 -2.8192 -4.5897 0.6249 C.2 1 noname -0.0568 27 N5 1.2081 1.4130 5.0723 N.2 1 noname -0.2537 28 N6 3.4229 1.9907 5.6380 N.3 1 noname -0.1060 29 C22 7.7335 -3.2457 0.9269 C.2 1 noname -0.0262 30 C23 -3.8447 -3.6265 0.8602 C.2 1 noname -0.0569 31 C24 3.4761 1.2201 6.8351 C.3 1 noname 0.0171 32 C25 4.2595 1.9290 7.9668 C.3 1 noname -0.0136 33 C26 3.9004 -0.2508 6.4942 C.3 1 noname -0.0136 34 C27 5.1986 0.9798 8.8128 C.3 1 noname 0.0482 35 C28 5.4206 -0.4686 6.6832 C.3 1 noname 0.0482 36 O2 5.8699 -0.0906 8.0373 O.3 1 noname -0.3811 37 H1 4.7937 -0.9608 -1.9395 H 1 noname 0.0524 38 H2 5.4777 0.4993 -0.9574 H 1 noname 0.0524 39 H3 0.9457 -3.1247 0.1333 H 1 noname 0.0646 40 H4 -0.4076 1.0407 0.1471 H 1 noname 0.0639 41 H5 -2.7910 0.3201 0.5034 H 1 noname 0.0629 42 H6 3.9832 1.2869 3.1151 H 1 noname 0.0663 43 H7 -0.0348 -0.3659 2.5354 H 1 noname 0.0646 44 H8 6.1753 -0.2045 1.5444 H 1 noname 0.0642 45 H9 -0.6897 -4.9300 0.1938 H 1 noname 0.0629 46 H10 -0.7700 0.6474 4.7421 H 1 noname 0.0840 47 H11 7.5567 -4.3569 -0.9927 H 1 noname 0.0839 48 H12 7.6943 -1.8960 2.6289 H 1 noname 0.0623 49 H13 -4.3697 -1.5025 0.9892 H 1 noname 0.0629 50 H14 -3.0684 -5.6508 0.6383 H 1 noname 0.0622 51 H15 4.0038 2.7959 5.4528 H 1 noname 0.1299 52 H16 8.3928 -3.9613 1.4182 H 1 noname 0.0638 53 H17 -4.8570 -3.9661 1.0792 H 1 noname 0.0622 54 H18 2.4479 1.2126 7.1968 H 1 noname 0.0470 55 H19 4.9197 2.6335 7.4610 H 1 noname 0.0306 56 H20 3.4990 2.2941 8.6571 H 1 noname 0.0306 57 H21 3.4110 -0.8924 7.2270 H 1 noname 0.0306 58 H22 3.7061 -0.3911 5.4309 H 1 noname 0.0306 59 H23 6.0168 1.5959 9.1856 H 1 noname 0.0566 60 H24 4.5575 0.4437 9.5126 H 1 noname 0.0566 61 H25 5.6024 -1.5406 6.6076 H 1 noname 0.0566 62 H26 5.9291 0.2195 6.0079 H 1 noname 0.0566 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 2 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 2 16 11 16 1 17 12 17 2 18 12 18 1 19 13 19 1 20 13 20 2 21 14 19 1 22 15 21 1 23 16 22 2 24 17 23 1 25 18 24 2 26 19 25 2 27 20 26 1 28 21 27 2 29 21 28 1 30 22 27 1 31 23 29 2 32 24 29 1 33 25 30 1 34 26 30 2 35 28 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 8 37 1 43 8 38 1 44 9 39 1 45 10 40 1 46 14 41 1 47 15 42 1 48 16 43 1 49 18 44 1 50 20 45 1 51 22 46 1 52 23 47 1 53 24 48 1 54 25 49 1 55 26 50 1 56 28 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 32 55 1 61 32 56 1 62 33 57 1 63 33 58 1 64 34 59 1 65 34 60 1 66 35 61 1 67 35 62 1 @SUBSTRUCTURE 1 noname 1