@MOLECULE DB03534 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 4.9768 3.6727 -0.7373 O.2 1 noname -0.2954 2 C1 3.7503 3.9040 -0.8059 C.2 1 noname 0.0091 3 N1 2.8697 2.9659 -0.4315 N.3 1 noname -0.0665 4 C2 3.2999 5.1342 -1.2703 C.2 1 noname -0.0431 5 C3 3.3265 1.7179 0.0396 C.3 1 noname 0.0442 6 C4 1.4862 3.2268 -0.5089 C.3 1 noname -0.0050 7 C5 4.2134 6.1073 -1.6586 C.2 1 noname -0.0113 8 C6 1.9360 5.3914 -1.3466 C.2 1 noname -0.0191 9 C7 2.1821 0.8779 0.3807 C.2 1 noname -0.0931 10 C8 3.7630 7.3375 -2.1231 C.2 1 noname -0.0430 11 C9 1.4857 6.6216 -1.8110 C.2 1 noname -0.0526 12 N2 1.2191 0.4988 -0.4886 N.3 1 noname -0.0634 13 C10 1.9297 0.3533 1.6526 C.2 1 noname -0.0286 14 C11 2.3992 7.5947 -2.1993 C.2 1 noname -0.0098 15 C12 4.7225 8.3596 -2.5309 C.3 1 noname 0.0321 16 C13 0.3401 -0.2714 0.1747 C.2 1 noname -0.0852 17 C14 1.1489 0.8500 -1.8523 C.3 1 noname -0.0671 18 C15 0.7363 -0.3464 1.5215 C.2 1 noname -0.0328 19 N3 1.9650 8.7807 -2.6471 N.3 1 noname -0.1503 20 N4 5.0110 8.2126 -3.9033 N.3 1 noname -0.0703 21 C16 -0.8365 -0.9297 -0.3076 C.2 1 noname -0.0431 22 C17 -0.0471 -1.0246 2.5096 C.2 1 noname -0.0409 23 C18 5.8731 9.0472 -4.4998 C.2 1 noname 0.0407 24 C19 4.3924 7.1874 -4.6478 C.3 1 noname -0.0054 25 C20 -1.5909 -1.6634 0.6563 C.2 1 noname -0.0510 26 C21 -1.2152 -1.6932 2.0375 C.2 1 noname -0.0543 27 O2 5.9940 10.2208 -4.0870 O.2 1 noname -0.2964 28 C22 6.6711 8.5857 -5.6320 C.3 1 noname 0.0097 29 H1 3.8385 1.2458 -0.7988 H 1 noname 0.0499 30 H2 3.8675 1.9218 0.9637 H 1 noname 0.0499 31 H3 1.0743 3.3044 0.4973 H 1 noname 0.0399 32 H4 1.3223 4.1633 -1.0418 H 1 noname 0.0399 33 H5 0.9924 2.4142 -1.0418 H 1 noname 0.0399 34 H6 5.2829 5.9056 -1.5988 H 1 noname 0.0634 35 H7 1.2197 4.6283 -1.0421 H 1 noname 0.0631 36 H8 0.4162 6.8233 -1.8708 H 1 noname 0.0639 37 H9 2.5336 0.4655 2.5530 H 1 noname 0.0646 38 H10 4.2318 9.3272 -2.4258 H 1 noname 0.0486 39 H11 5.6545 8.1608 -2.0018 H 1 noname 0.0486 40 H12 1.1177 -0.0548 -2.4594 H 1 noname 0.0436 41 H13 0.2486 1.4382 -2.0302 H 1 noname 0.0436 42 H14 2.0263 1.4382 -2.1216 H 1 noname 0.0436 43 H15 2.6227 9.5284 -2.8158 H 1 noname 0.1242 44 H16 0.9800 8.9270 -2.8158 H 1 noname 0.1242 45 H17 -1.1415 -0.8752 -1.3526 H 1 noname 0.0642 46 H18 0.2306 -1.0316 3.5636 H 1 noname 0.0629 47 H19 3.9526 6.4586 -3.9670 H 1 noname 0.0399 48 H20 3.6112 7.6153 -5.2760 H 1 noname 0.0399 49 H21 5.1352 6.6957 -5.2760 H 1 noname 0.0399 50 H22 -2.4738 -2.2132 0.3302 H 1 noname 0.0623 51 H23 -1.8349 -2.2394 2.7486 H 1 noname 0.0622 52 H24 6.6825 7.4959 -5.6483 H 1 noname 0.0324 53 H25 6.2358 8.9583 -6.5593 H 1 noname 0.0324 54 H26 7.6907 8.9583 -5.5338 H 1 noname 0.0324 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 9 13 2 13 10 14 2 14 10 15 1 15 11 14 1 16 12 16 1 17 12 17 1 18 13 18 1 19 14 19 1 20 15 20 1 21 16 21 1 22 16 18 2 23 18 22 1 24 20 23 1 25 20 24 1 26 21 25 2 27 22 26 2 28 23 27 2 29 23 28 1 30 25 26 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 11 36 1 39 13 37 1 40 15 38 1 41 15 39 1 42 17 40 1 43 17 41 1 44 17 42 1 45 19 43 1 46 19 44 1 47 21 45 1 48 22 46 1 49 24 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 26 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @SUBSTRUCTURE 1 noname 1