@MOLECULE DB01871 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8459 -3.1235 -0.5078 O.2 1 noname -0.2524 2 C1 -3.2565 -1.9569 -0.6898 C.2 1 noname 0.0512 3 O2 -2.6013 -0.9162 -0.1330 O.3 1 noname -0.1973 4 N1 -4.3470 -1.7395 -1.4376 N.3 1 noname -0.0297 5 C2 -1.4458 -1.1466 0.6594 C.3 1 noname 0.0828 6 C3 -5.0313 -2.8265 -2.0192 C.3 1 noname 0.0940 7 C4 -0.9251 0.1288 1.1430 C.2 1 noname -0.0434 8 C5 -4.0860 -3.5824 -2.9551 C.2 1 noname 0.0492 9 C6 -6.1753 -2.3311 -2.7791 C.3 1 noname -0.0034 10 C7 0.0138 0.8260 0.3917 C.2 1 noname -0.0497 11 C8 -1.3683 0.6458 2.3548 C.2 1 noname -0.0497 12 O3 -3.1663 -2.9716 -3.5412 O.2 1 noname -0.2899 13 N2 -4.2441 -4.8992 -3.1466 N.3 1 noname -0.0670 14 C9 -7.0773 -1.6098 -1.8860 C.2 1 noname -0.0541 15 C10 0.5095 2.0402 0.8522 C.2 1 noname -0.0585 16 C11 -0.8725 1.8600 2.8152 C.2 1 noname -0.0585 17 C12 -3.3729 -5.5958 -4.0091 C.3 1 noname 0.0792 18 C13 -6.7692 -1.4895 -0.5359 C.2 1 noname -0.0567 19 C14 -8.2442 -1.0435 -2.3857 C.2 1 noname -0.0567 20 C15 0.0664 2.5572 2.0639 C.2 1 noname -0.0611 21 C16 -3.7688 -7.0731 -4.0496 C.2 1 noname 0.1637 22 C17 -2.0027 -5.4724 -3.5204 C.3 1 noname -0.0048 23 C18 -7.6280 -0.8028 0.3144 C.2 1 noname -0.0604 24 C19 -9.1030 -0.3568 -1.5354 C.2 1 noname -0.0604 25 O4 -4.9091 -7.4041 -4.4403 O.2 1 noname -0.2835 26 C20 -2.8148 -8.0963 -3.6318 C.3 1 noname 0.1033 27 C21 -1.1006 -6.1937 -4.4135 C.2 1 noname -0.0541 28 C22 -8.7949 -0.2364 -0.1853 C.2 1 noname -0.0616 29 O5 -3.3527 -8.8275 -2.5399 O.3 1 noname -0.3884 30 C23 0.2641 -6.2188 -4.1510 C.2 1 noname -0.0567 31 C24 -1.6066 -6.8552 -5.5264 C.2 1 noname -0.0567 32 C25 1.1229 -6.9055 -5.0013 C.2 1 noname -0.0604 33 C26 -0.7478 -7.5419 -6.3767 C.2 1 noname -0.0604 34 C27 0.6169 -7.5671 -6.1141 C.2 1 noname -0.0616 35 H1 -4.6451 -0.7822 -1.5596 H 1 noname 0.1343 36 H2 -1.7796 -1.7107 1.5303 H 1 noname 0.0625 37 H3 -0.6958 -1.5694 -0.0091 H 1 noname 0.0625 38 H4 -5.3914 -3.4395 -1.1929 H 1 noname 0.0570 39 H5 -5.7882 -1.6022 -3.4911 H 1 noname 0.0337 40 H6 -6.7188 -3.2060 -3.1358 H 1 noname 0.0337 41 H7 0.3614 0.4206 -0.5585 H 1 noname 0.0626 42 H8 -2.1045 0.0991 2.9439 H 1 noname 0.0626 43 H9 -4.9993 -5.3543 -2.6541 H 1 noname 0.1318 44 H10 1.2458 2.5870 0.2630 H 1 noname 0.0622 45 H11 -1.2201 2.2655 3.7655 H 1 noname 0.0622 46 H12 -3.4494 -5.1084 -4.9810 H 1 noname 0.0555 47 H13 -5.8542 -1.9336 -0.1440 H 1 noname 0.0625 48 H14 -8.4858 -1.1379 -3.4444 H 1 noname 0.0625 49 H15 0.4551 3.5094 2.4250 H 1 noname 0.0622 50 H16 -1.7375 -4.4174 -3.5902 H 1 noname 0.0336 51 H17 -1.9651 -5.9812 -2.5572 H 1 noname 0.0336 52 H18 -7.3864 -0.7084 1.3731 H 1 noname 0.0622 53 H19 -10.0180 0.0873 -1.9273 H 1 noname 0.0622 54 H20 -2.7179 -8.8036 -4.4555 H 1 noname 0.0646 55 H21 -1.9338 -7.5803 -3.2500 H 1 noname 0.0646 56 H22 -9.4683 0.3021 0.4814 H 1 noname 0.0622 57 H23 -3.2680 -9.7682 -2.7119 H 1 noname 0.2106 58 H24 0.6609 -5.7001 -3.2783 H 1 noname 0.0625 59 H25 -2.6768 -6.8355 -5.7323 H 1 noname 0.0625 60 H26 2.1931 -6.9253 -4.7954 H 1 noname 0.0622 61 H27 -1.1446 -8.0607 -7.2494 H 1 noname 0.0622 62 H28 1.2904 -8.1056 -6.7809 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 17 13 1 17 14 18 2 18 14 19 1 19 15 20 2 20 16 20 1 21 17 21 1 22 17 22 1 23 18 23 1 24 19 24 2 25 21 25 2 26 21 26 1 27 22 27 1 28 23 28 2 29 24 28 1 30 26 29 1 31 27 30 2 32 27 31 1 33 30 32 1 34 31 33 2 35 32 34 2 36 33 34 1 37 4 35 1 38 5 36 1 39 5 37 1 40 6 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 13 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 26 54 1 57 26 55 1 58 28 56 1 59 29 57 1 60 30 58 1 61 31 59 1 62 32 60 1 63 33 61 1 64 34 62 1 @SUBSTRUCTURE 1 noname 1