@MOLECULE DB07141 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 3.1849 0.4817 -0.6676 O.3 1 noname -0.2766 2 C1 1.9856 0.5409 -0.0506 C.2 1 noname 0.0061 3 C2 3.4768 1.7404 -1.2566 C.3 1 noname 0.0423 4 C3 1.8555 0.9259 1.3160 C.2 1 noname -0.0179 5 C4 0.7682 0.2215 -0.7267 C.2 1 noname -0.0224 6 C5 0.6023 1.0407 2.0315 C.2 1 noname -0.0288 7 C6 -0.5137 0.3107 -0.0953 C.2 1 noname -0.0346 8 C7 0.4266 1.4109 3.4321 C.2 1 noname -0.0495 9 C8 -0.5531 0.7355 1.2537 C.2 1 noname -0.0511 10 C9 -1.7858 -0.0028 -0.8263 C.3 1 noname 0.0429 11 C10 1.5841 1.7120 4.2280 C.2 1 noname -0.0482 12 C11 -0.8732 1.4947 4.0912 C.2 1 noname -0.0482 13 C12 -2.8007 -0.5345 -0.0230 C.1 1 noname -0.0715 14 C13 -2.3265 1.2737 -1.5337 C.3 1 noname -0.0472 15 C14 1.4915 2.0871 5.6002 C.2 1 noname -0.0622 16 C15 -1.0161 1.8662 5.4624 C.2 1 noname -0.0622 17 C16 -3.6131 -0.9608 0.7492 C.1 1 noname -0.0367 18 C17 0.1851 2.1544 6.1782 C.2 1 noname -0.0566 19 C18 -4.4995 -1.4139 1.5793 C.2 1 noname -0.0230 20 C19 0.0733 2.5402 7.5819 C.3 1 noname -0.0022 21 C20 -4.4543 -1.1953 2.9829 C.2 1 noname 0.0469 22 C21 -5.5781 -2.1843 1.0813 C.2 1 noname 0.0233 23 N1 -5.4305 -1.7187 3.7878 N.2 1 noname -0.2634 24 N2 -3.4572 -0.4775 3.5181 N.3 1 noname -0.1095 25 N3 -6.5230 -2.6814 1.9304 N.2 1 noname -0.2823 26 C22 -5.6797 -2.4485 -0.3510 C.3 1 noname 0.0414 27 C23 -6.4664 -2.4589 3.2799 C.2 1 noname 0.0668 28 N4 -7.4089 -2.9570 4.0917 N.3 1 noname -0.0819 29 H1 3.6477 2.4777 -0.4723 H 1 noname 0.0535 30 H2 4.3703 1.6537 -1.8749 H 1 noname 0.0535 31 H3 2.6363 2.0558 -1.8749 H 1 noname 0.0535 32 H4 2.7787 1.1480 1.8511 H 1 noname 0.0656 33 H5 0.8194 -0.1032 -1.7659 H 1 noname 0.0653 34 H6 -1.5326 0.8335 1.7219 H 1 noname 0.0632 35 H7 -1.5606 -0.8431 -1.4830 H 1 noname 0.0486 36 H8 2.5726 1.6535 3.7724 H 1 noname 0.0629 37 H9 -1.7813 1.2687 3.5322 H 1 noname 0.0629 38 H10 -2.6350 2.0017 -0.7834 H 1 noname 0.0246 39 H11 -1.5422 1.7038 -2.1565 H 1 noname 0.0246 40 H12 -3.1811 1.0095 -2.1565 H 1 noname 0.0246 41 H13 2.3837 2.3134 6.1840 H 1 noname 0.0625 42 H14 -1.9944 1.9268 5.9393 H 1 noname 0.0625 43 H15 0.0239 1.6451 8.2019 H 1 noname 0.0279 44 H16 0.9434 3.1318 7.8665 H 1 noname 0.0279 45 H17 -0.8309 3.1318 7.7252 H 1 noname 0.0279 46 H18 -2.5705 -0.9169 3.7197 H 1 noname 0.1258 47 H19 -3.5925 0.5028 3.7197 H 1 noname 0.1258 48 H20 -5.6918 -3.5249 -0.5220 H 1 noname 0.0296 49 H21 -6.5993 -2.0088 -0.7372 H 1 noname 0.0296 50 H22 -4.8238 -2.0088 -0.8632 H 1 noname 0.0296 51 H23 -8.1728 -2.3713 4.3977 H 1 noname 0.1273 52 H24 -7.3555 -3.9180 4.3977 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 17 3 18 15 18 2 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 21 24 1 26 22 25 2 27 22 26 1 28 23 27 2 29 25 27 1 30 27 28 1 31 3 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 9 34 1 37 10 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 16 42 1 45 20 43 1 46 20 44 1 47 20 45 1 48 24 46 1 49 24 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 28 51 1 54 28 52 1 @SUBSTRUCTURE 1 noname 1