@MOLECULE DB02830 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0093 3.6862 -5.4425 O.2 1 noname -0.2743 2 C1 -0.0895 2.4402 -5.5023 C.2 1 noname 0.0394 3 N1 0.6723 1.5560 -4.6535 N.3 1 noname -0.1350 4 N2 -0.9683 1.7333 -6.4434 N.3 1 noname -0.0554 5 C2 1.6276 1.9206 -3.7235 C.2 1 noname -0.0103 6 C3 -1.7759 2.4643 -7.3387 C.3 1 noname 0.0291 7 C4 1.8275 1.0636 -2.5951 C.2 1 noname -0.0168 8 C5 2.3810 3.1346 -3.8651 C.2 1 noname -0.0274 9 C6 -2.5504 1.5397 -8.1615 C.2 1 noname -0.0486 10 C7 2.7151 1.5073 -1.5487 C.2 1 noname -0.0796 11 C8 3.3082 3.5511 -2.8699 C.2 1 noname -0.0331 12 C9 -3.4246 2.0311 -9.1240 C.2 1 noname -0.0531 13 C10 -2.4136 0.1682 -7.9822 C.2 1 noname -0.0531 14 N3 3.0579 1.0033 -0.3363 N.3 1 noname -0.0690 15 C11 3.4126 2.7189 -1.7267 C.2 1 noname -0.0345 16 C12 -4.1620 1.1508 -9.9073 C.2 1 noname -0.0594 17 C13 -3.1510 -0.7121 -8.7655 C.2 1 noname -0.0594 18 C14 3.9310 1.8665 0.2477 C.2 1 noname -0.1073 19 C15 2.6497 -0.2075 0.3148 C.3 1 noname -0.0610 20 C16 4.1925 2.9471 -0.5985 C.2 1 noname -0.0383 21 C17 -4.0252 -0.2207 -9.7280 C.2 1 noname -0.0613 22 C18 3.4192 -1.3532 -0.3427 C.3 1 noname -0.0156 23 C19 3.1439 -2.8355 -0.0025 C.3 1 noname -0.0282 24 N4 4.2991 -3.6141 -0.3825 N.3 1 noname -0.0194 25 C20 1.7774 -3.3174 -0.5583 C.3 1 noname 0.0622 26 C21 4.9543 -4.3634 0.5224 C.2 1 noname -0.0342 27 C22 4.9946 -3.6821 -1.5448 C.2 1 noname -0.0305 28 O2 1.5813 -4.6814 -0.2154 O.3 1 noname -0.3943 29 N5 6.0496 -4.9031 -0.0358 N.2 1 noname -0.2123 30 C23 6.1137 -4.4865 -1.3148 C.2 1 noname 0.0530 31 C24 7.1079 -4.7986 -2.2347 C.2 1 noname 0.0418 32 O3 8.0614 -5.5340 -1.8992 O.2 1 noname -0.2854 33 N6 7.0442 -4.3111 -3.4813 N.3 1 noname -0.0777 34 H1 0.5179 0.5599 -4.7182 H 1 noname 0.1384 35 H2 -1.0183 0.7251 -6.4755 H 1 noname 0.1327 36 H3 -2.4819 3.0228 -6.7241 H 1 noname 0.0483 37 H4 -1.0917 2.9946 -8.0011 H 1 noname 0.0483 38 H5 1.3189 0.1014 -2.5345 H 1 noname 0.0659 39 H6 2.2458 3.7558 -4.7505 H 1 noname 0.0639 40 H7 3.9049 4.4570 -2.9774 H 1 noname 0.0630 41 H8 -3.5319 3.1067 -9.2646 H 1 noname 0.0626 42 H9 -1.7281 -0.2171 -7.2274 H 1 noname 0.0626 43 H10 -4.8475 1.5361 -10.6621 H 1 noname 0.0622 44 H11 -3.0437 -1.7876 -8.6249 H 1 noname 0.0622 45 H12 4.3554 1.7156 1.2403 H 1 noname 0.0791 46 H13 2.9801 -0.1227 1.3501 H 1 noname 0.0473 47 H14 1.5906 -0.3324 0.0892 H 1 noname 0.0473 48 H15 4.8617 3.7882 -0.4172 H 1 noname 0.0642 49 H16 -4.6034 -0.9110 -10.3423 H 1 noname 0.0622 50 H17 3.1581 -1.2677 -1.3975 H 1 noname 0.0303 51 H18 4.4480 -1.1913 -0.0210 H 1 noname 0.0303 52 H19 3.0903 -3.0221 1.0701 H 1 noname 0.0534 53 H20 0.9869 -2.7754 -0.0392 H 1 noname 0.0583 54 H21 1.8257 -3.3001 -1.6470 H 1 noname 0.0583 55 H22 4.6433 -4.5114 1.5565 H 1 noname 0.1015 56 H23 4.7116 -3.1899 -2.4753 H 1 noname 0.0816 57 H24 1.5682 -4.7724 0.7402 H 1 noname 0.2101 58 H25 6.1466 -4.1274 -3.9064 H 1 noname 0.1275 59 H26 7.8937 -4.1274 -3.9957 H 1 noname 0.1275 @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 1 9 7 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 1 14 10 15 2 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 14 19 1 20 15 20 1 21 16 21 2 22 17 21 1 23 18 20 2 24 19 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 24 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 27 30 2 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 11 40 1 44 12 41 1 45 13 42 1 46 16 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 27 56 1 60 28 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1