@MOLECULE DB03471 62 63 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5153 -5.0629 4.0618 O.2 1 noname -0.2559 2 C1 -2.0955 -4.5411 3.0064 C.2 1 noname 0.1348 3 O2 -1.1637 -5.1757 2.2638 O.3 1 noname -0.2189 4 C2 -2.6128 -3.2452 2.5768 C.3 1 noname 0.0355 5 C3 -1.9389 -2.8363 1.2655 C.3 1 noname -0.0212 6 C4 -2.4811 -1.4782 0.8153 C.3 1 noname 0.0534 7 N1 -3.8397 -1.5677 0.6240 N.2 1 noname -0.2295 8 C5 -1.8072 -1.0694 -0.4961 C.3 1 noname -0.0265 9 C6 -4.6290 -0.8318 1.3031 C.2 1 noname 0.0181 10 C7 -0.2954 -0.9699 -0.2832 C.3 1 noname -0.0258 11 O3 -4.1417 0.0160 2.1898 O.3 1 noname -0.2655 12 C8 -6.0420 -0.9248 1.1041 C.3 1 noname 0.0115 13 C9 0.3477 -0.5797 -1.5346 C.2 1 noname -0.0549 14 C10 -6.7540 0.0576 2.0362 C.3 1 noname -0.0457 15 C11 0.5351 0.7656 -1.8297 C.2 1 noname -0.0572 16 C12 0.7724 -1.5536 -2.4308 C.2 1 noname -0.0572 17 C13 -8.2659 -0.0419 1.8233 C.3 1 noname -0.0528 18 C14 1.1473 1.1370 -3.0211 C.2 1 noname -0.0605 19 C15 1.3846 -1.1822 -3.6222 C.2 1 noname -0.0605 20 C16 -8.9779 0.9404 2.7555 C.3 1 noname -0.0530 21 C17 1.5721 0.1631 -3.9173 C.2 1 noname -0.0616 22 C18 -10.4898 0.8409 2.5426 C.3 1 noname -0.0492 23 C19 -11.2018 1.8233 3.4747 C.3 1 noname 0.0053 24 C20 -12.6445 1.7283 3.2716 C.2 1 noname -0.0579 25 C21 -13.5049 2.5306 4.0119 C.2 1 noname -0.0653 26 C22 -13.1576 0.8357 2.3378 C.2 1 noname -0.0653 27 C23 -14.8784 2.4402 3.8185 C.2 1 noname -0.0635 28 C24 -14.5311 0.7452 2.1444 C.2 1 noname -0.0635 29 C25 -15.3915 1.5475 2.8848 C.2 1 noname -0.0696 30 H1 -0.5313 -5.6065 2.8437 H 1 noname 0.2213 31 H2 -3.6716 -3.3991 2.3688 H 1 noname 0.0373 32 H3 -2.3057 -2.5314 3.3413 H 1 noname 0.0373 33 H4 -0.8808 -2.6953 1.4860 H 1 noname 0.0293 34 H5 -2.2468 -3.5629 0.5136 H 1 noname 0.0293 35 H6 -2.3764 -0.7162 1.5875 H 1 noname 0.0552 36 H7 -1.9727 -1.8833 -1.2020 H 1 noname 0.0291 37 H8 -2.1588 -0.0647 -0.7306 H 1 noname 0.0291 38 H9 -0.1143 -0.1523 0.4145 H 1 noname 0.0316 39 H10 0.0718 -1.9709 -0.0569 H 1 noname 0.0316 40 H11 -4.3266 -0.3057 3.0752 H 1 noname 0.2195 41 H12 -6.2155 -0.5998 0.0783 H 1 noname 0.0353 42 H13 -6.3151 -1.9349 1.4094 H 1 noname 0.0353 43 H14 -6.5571 -0.2762 3.0550 H 1 noname 0.0271 44 H15 -6.4575 1.0589 1.7239 H 1 noname 0.0271 45 H16 0.2020 1.5293 -1.1269 H 1 noname 0.0625 46 H17 0.6254 -2.6086 -2.1994 H 1 noname 0.0625 47 H18 -8.4628 0.2919 0.8046 H 1 noname 0.0267 48 H19 -8.5624 -1.0432 2.1357 H 1 noname 0.0267 49 H20 1.2943 2.1920 -3.2525 H 1 noname 0.0622 50 H21 1.7177 -1.9459 -4.3250 H 1 noname 0.0622 51 H22 -8.7810 0.6066 3.7742 H 1 noname 0.0267 52 H23 -8.6814 1.9418 2.4431 H 1 noname 0.0267 53 H24 2.0521 0.4544 -4.8515 H 1 noname 0.0622 54 H25 -10.6867 1.1747 1.5238 H 1 noname 0.0270 55 H26 -10.7863 -0.1604 2.8549 H 1 noname 0.0270 56 H27 -11.0210 1.4957 4.4985 H 1 noname 0.0316 57 H28 -10.9215 2.8308 3.1674 H 1 noname 0.0316 58 H29 -13.1025 3.2306 4.7442 H 1 noname 0.0625 59 H30 -12.4829 0.2065 1.7572 H 1 noname 0.0625 60 H31 -15.5531 3.0693 4.3991 H 1 noname 0.0622 61 H32 -14.9334 0.0452 1.4121 H 1 noname 0.0622 62 H33 -16.4686 1.4766 2.7331 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 12 14 1 14 13 15 2 15 13 16 1 16 14 17 1 17 15 18 1 18 16 19 2 19 17 20 1 20 18 21 2 21 19 21 1 22 20 22 1 23 22 23 1 24 23 24 1 25 24 25 2 26 24 26 1 27 25 27 1 28 26 28 2 29 27 29 2 30 28 29 1 31 3 30 1 32 4 31 1 33 4 32 1 34 5 33 1 35 5 34 1 36 6 35 1 37 8 36 1 38 8 37 1 39 10 38 1 40 10 39 1 41 11 40 1 42 12 41 1 43 12 42 1 44 14 43 1 45 14 44 1 46 15 45 1 47 16 46 1 48 17 47 1 49 17 48 1 50 18 49 1 51 19 50 1 52 20 51 1 53 20 52 1 54 21 53 1 55 22 54 1 56 22 55 1 57 23 56 1 58 23 57 1 59 25 58 1 60 26 59 1 61 27 60 1 62 28 61 1 63 29 62 1 @SUBSTRUCTURE 1 noname 1