@MOLECULE DB01469 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7897 -3.3986 5.0902 O.2 1 noname -0.2507 2 C1 -2.8758 -3.4424 4.2385 C.2 1 noname 0.1579 3 O2 -2.2578 -4.6124 3.9710 O.3 1 noname -0.1426 4 C2 -2.4768 -2.2281 3.5329 C.3 1 noname 0.0224 5 C3 -1.2709 -4.6597 3.0511 C.2 1 noname 0.0256 6 C4 -1.2806 -3.7550 1.9496 C.2 1 noname 0.0396 7 C5 -0.2124 -5.6216 3.1835 C.2 1 noname -0.0149 8 O3 -2.2089 -2.8182 1.6434 O.3 1 noname -0.2570 9 C6 -0.2280 -3.8004 1.0214 C.2 1 noname -0.0114 10 C7 0.8804 -5.5802 2.2475 C.2 1 noname -0.0607 11 C8 -1.5835 -1.9970 0.6170 C.3 1 noname 0.1080 12 C9 0.9364 -4.5928 1.2155 C.2 1 noname -0.0461 13 C10 -0.3513 -2.7730 0.0112 C.3 1 noname 0.0589 14 C11 -1.0579 -0.5809 1.1041 C.3 1 noname 0.1190 15 C12 2.2254 -4.1790 0.5747 C.3 1 noname 0.0174 16 C13 0.9851 -1.8887 0.0614 C.3 1 noname 0.0172 17 C14 -0.6455 -3.4139 -1.3957 C.3 1 noname -0.0270 18 O4 -2.0883 0.1035 1.8086 O.3 1 noname -0.3708 19 C15 0.1205 -0.7436 1.9892 C.2 1 noname -0.0614 20 C16 -0.5570 0.1699 -0.2132 C.3 1 noname 0.0237 21 C17 2.1520 -2.8747 -0.3442 C.3 1 noname 0.0234 22 C18 1.1823 -1.3780 1.4444 C.2 1 noname -0.0685 23 C19 0.7092 -0.5860 -0.8106 C.3 1 noname -0.0329 24 C20 0.6382 -3.9194 -2.1285 C.3 1 noname -0.0008 25 C21 -3.2052 0.2887 0.9516 C.3 1 noname 0.0369 26 C22 -0.1769 1.6524 -0.0063 C.3 1 noname 0.0681 27 N1 1.9310 -3.2427 -1.7775 N.3 1 noname -0.3020 28 O5 -1.3068 2.3687 0.4696 O.3 1 noname -0.3896 29 C23 0.2834 2.2513 -1.3369 C.3 1 noname -0.0243 30 C24 0.9569 1.7502 1.0164 C.3 1 noname -0.0357 31 C25 3.0506 -4.0555 -2.2501 C.3 1 noname -0.0130 32 C26 -0.8504 2.1534 -2.3596 C.3 1 noname -0.0534 33 C27 -0.3901 2.7524 -3.6901 C.3 1 noname -0.0653 34 H1 -2.2225 -1.4540 4.2569 H 1 noname 0.0336 35 H2 -1.6095 -2.4396 2.9074 H 1 noname 0.0336 36 H3 -3.3006 -1.8840 2.9074 H 1 noname 0.0336 37 H4 -0.2378 -6.3675 3.9779 H 1 noname 0.0651 38 H5 1.6837 -6.3132 2.3220 H 1 noname 0.0626 39 H6 -2.4275 -1.8622 -0.0595 H 1 noname 0.0652 40 H7 2.8744 -3.9342 1.4154 H 1 noname 0.0332 41 H8 2.4756 -5.0118 -0.0826 H 1 noname 0.0332 42 H9 -1.2462 -4.3027 -1.2027 H 1 noname 0.0290 43 H10 -1.0440 -2.6109 -2.0157 H 1 noname 0.0290 44 H11 0.2046 -0.4030 3.0213 H 1 noname 0.0604 45 H12 -1.4042 0.1879 -0.8988 H 1 noname 0.0366 46 H13 3.1156 -2.3715 -0.2643 H 1 noname 0.0479 47 H14 2.0866 -1.4669 2.0465 H 1 noname 0.0580 48 H15 1.5660 0.0741 -0.6754 H 1 noname 0.0281 49 H16 0.4345 -0.9248 -1.8096 H 1 noname 0.0281 50 H17 0.7789 -4.9522 -1.8095 H 1 noname 0.0430 51 H18 0.4913 -3.6902 -3.1839 H 1 noname 0.0430 52 H19 -4.1029 0.4375 1.5516 H 1 noname 0.0530 53 H20 -3.0395 1.1633 0.3226 H 1 noname 0.0530 54 H21 -3.3306 -0.5927 0.3226 H 1 noname 0.0530 55 H22 -1.3052 2.3678 1.4296 H 1 noname 0.2108 56 H23 0.4574 3.3128 -1.1607 H 1 noname 0.0296 57 H24 1.0928 1.6197 -1.7030 H 1 noname 0.0296 58 H25 0.5417 1.7144 2.0236 H 1 noname 0.0260 59 H26 1.6448 0.9163 0.8771 H 1 noname 0.0260 60 H27 1.4918 2.6897 0.8771 H 1 noname 0.0260 61 H28 3.5976 -4.4527 -1.3951 H 1 noname 0.0394 62 H29 2.6715 -4.8801 -2.8538 H 1 noname 0.0394 63 H30 3.7173 -3.4397 -2.8538 H 1 noname 0.0394 64 H31 -1.0244 1.0919 -2.5358 H 1 noname 0.0265 65 H32 -1.6598 2.7850 -1.9934 H 1 noname 0.0265 66 H33 -0.1493 1.9490 -4.3863 H 1 noname 0.0230 67 H34 -1.1876 3.3674 -4.1069 H 1 noname 0.0230 68 H35 0.4945 3.3674 -3.5250 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 11 8 1 11 9 12 2 12 9 13 1 13 10 12 1 14 11 14 1 15 11 13 1 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 1 20 14 19 1 21 14 20 1 22 15 21 1 23 16 22 1 24 16 23 1 25 16 21 1 26 17 24 1 27 18 25 1 28 19 22 2 29 26 20 1 30 20 23 1 31 21 27 1 32 24 27 1 33 26 28 1 34 26 29 1 35 26 30 1 36 27 31 1 37 29 32 1 38 32 33 1 39 4 34 1 40 4 35 1 41 4 36 1 42 7 37 1 43 10 38 1 44 11 39 1 45 15 40 1 46 15 41 1 47 17 42 1 48 17 43 1 49 19 44 1 50 20 45 1 51 21 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 24 51 1 57 25 52 1 58 25 53 1 59 25 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 33 68 1 @SUBSTRUCTURE 1 noname 1