@MOLECULE DB06263 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 2.1479 -0.5744 0.5999 O.2 1 noname -0.2916 2 C1 1.3262 0.3531 0.7643 C.2 1 noname 0.0896 3 C2 -0.1198 0.1465 0.8932 C.2 1 noname 0.0566 4 C3 1.7005 1.7632 0.8495 C.2 1 noname 0.0226 5 C4 -0.4477 -1.2019 0.7749 C.2 1 noname 0.0462 6 C5 -1.1135 1.1727 1.0293 C.2 1 noname 0.0552 7 C6 0.7353 2.8220 1.0342 C.2 1 noname 0.0226 8 C7 3.0978 2.0221 0.7627 C.2 1 noname -0.0064 9 O2 0.5024 -2.1603 0.7390 O.3 1 noname -0.2766 10 C8 -1.8218 -1.5186 0.6942 C.2 1 noname 0.0261 11 C9 -0.7337 2.5983 1.1236 C.2 1 noname 0.0894 12 C10 -2.5015 0.8582 1.0391 C.2 1 noname 0.0410 13 C11 1.1746 4.1679 1.1473 C.2 1 noname -0.0064 14 C12 3.5161 3.3716 0.8765 C.2 1 noname -0.0295 15 C13 -2.8476 -0.5112 0.8540 C.2 1 noname 0.0229 16 C14 -2.1675 -2.9185 0.3603 C.3 1 noname 0.0908 17 O3 -1.5629 3.5231 1.2642 O.2 1 noname -0.2916 18 O4 -3.4427 1.8098 1.2150 O.3 1 noname -0.2780 19 C15 2.5731 4.4258 1.0675 C.2 1 noname -0.0295 20 C16 -4.3001 -0.8942 0.7028 C.3 1 noname 0.0006 21 O5 -1.0590 -3.7840 -0.0027 O.3 1 noname -0.3443 22 C17 -3.2898 -2.9031 -0.7033 C.3 1 noname 0.0033 23 C18 -4.5539 -2.1762 -0.1843 C.3 1 noname 0.0816 24 C19 -1.3927 -5.1933 0.0483 C.3 1 noname 0.1608 25 N1 -5.1713 -1.7941 -1.4523 N.3 1 noname -0.3186 26 C20 -5.4922 -3.1964 0.4995 C.2 1 noname 0.1450 27 O6 -0.2174 -5.8356 -0.5430 O.3 1 noname -0.3496 28 C21 -1.8275 -5.7204 1.4775 C.3 1 noname 0.0272 29 O7 -5.1731 -3.7005 1.5979 O.2 1 noname -0.2931 30 C22 -6.7513 -3.5714 -0.1376 C.3 1 noname -0.0037 31 C23 0.1910 -7.1774 -0.1335 C.3 1 noname 0.0784 32 C24 -0.5975 -6.2875 2.2256 C.3 1 noname 0.0871 33 C25 0.1298 -7.3972 1.4041 C.3 1 noname 0.1036 34 O8 -1.0078 -6.8175 3.4774 O.3 1 noname -0.3900 35 O9 -0.4659 -8.6566 1.6788 O.3 1 noname -0.3879 36 H1 3.8192 1.2185 0.6148 H 1 noname 0.0630 37 H2 0.7445 -2.4046 1.6353 H 1 noname 0.2182 38 H3 0.4601 4.9783 1.2910 H 1 noname 0.0630 39 H4 4.5797 3.6023 0.8162 H 1 noname 0.0622 40 H5 -2.4530 -3.3914 1.3000 H 1 noname 0.0657 41 H6 -3.5829 1.9515 2.1541 H 1 noname 0.2182 42 H7 2.9293 5.4522 1.1546 H 1 noname 0.0622 43 H8 -4.6279 -1.1452 1.7116 H 1 noname 0.0340 44 H9 -4.7551 -0.0563 0.1745 H 1 noname 0.0340 45 H10 -2.9142 -2.3089 -1.5363 H 1 noname 0.0320 46 H11 -3.5765 -3.9428 -0.8612 H 1 noname 0.0320 47 H12 -2.2581 -5.3867 -0.5855 H 1 noname 0.0923 48 H13 -6.1711 -1.6620 -1.5076 H 1 noname 0.1193 49 H14 -4.5983 -1.6620 -2.2735 H 1 noname 0.1193 50 H15 -2.1614 -4.8552 2.0502 H 1 noname 0.0346 51 H16 -2.5022 -6.5613 1.3173 H 1 noname 0.0346 52 H17 -7.4943 -3.7926 0.6286 H 1 noname 0.0310 53 H18 -7.1037 -2.7477 -0.7584 H 1 noname 0.0310 54 H19 -6.5957 -4.4536 -0.7584 H 1 noname 0.0310 55 H20 -0.5478 -7.8416 -0.5820 H 1 noname 0.0595 56 H21 1.2384 -7.2504 -0.4263 H 1 noname 0.0595 57 H22 0.0918 -5.4778 2.4654 H 1 noname 0.0630 58 H23 1.1572 -7.4544 1.7634 H 1 noname 0.0652 59 H24 -0.9950 -7.7766 3.4385 H 1 noname 0.2105 60 H25 -0.5253 -8.7821 2.6287 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 11 1 14 8 14 2 15 10 15 2 16 10 16 1 17 11 17 2 18 12 18 1 19 12 15 1 20 13 19 2 21 14 19 1 22 15 20 1 23 16 21 1 24 16 22 1 25 20 23 1 26 24 21 1 27 22 23 1 28 23 25 1 29 23 26 1 30 24 27 1 31 24 28 1 32 26 29 2 33 26 30 1 34 27 31 1 35 28 32 1 36 31 33 1 37 32 34 1 38 32 33 1 39 33 35 1 40 8 36 1 41 9 37 1 42 13 38 1 43 14 39 1 44 16 40 1 45 18 41 1 46 19 42 1 47 20 43 1 48 20 44 1 49 22 45 1 50 22 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 28 50 1 55 28 51 1 56 30 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 33 58 1 63 34 59 1 64 35 60 1 @SUBSTRUCTURE 1 noname 1