@MOLECULE DB06850 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8965 -4.0726 -1.4666 O.2 1 noname -0.2904 2 C1 -4.1959 -4.7778 -0.7088 C.2 1 noname 0.0474 3 N1 -2.9758 -5.4680 -1.0817 N.3 1 noname -0.0715 4 C2 -4.4822 -5.0592 0.7743 C.3 1 noname 0.0907 5 C3 -2.4734 -4.7602 -2.2545 C.3 1 noname 0.0278 6 N2 -5.4972 -4.2239 1.4131 N.3 1 noname -0.0572 7 C4 -5.2225 -6.3854 0.9713 C.3 1 noname -0.0274 8 C5 -1.5109 -5.6432 -2.8943 C.2 1 noname -0.0443 9 C6 -5.6069 -2.7660 1.2396 C.2 1 noname 0.0523 10 C7 -5.6608 -4.7967 2.7554 C.3 1 noname 0.0067 11 C8 -5.7724 -6.2837 2.4041 C.3 1 noname -0.0379 12 C9 -0.1538 -5.6565 -2.4471 C.2 1 noname -0.0439 13 C10 -1.9948 -6.5029 -3.9400 C.2 1 noname -0.0439 14 O2 -4.6873 -1.9196 1.2179 O.2 1 noname -0.2896 15 C11 -7.1143 -2.5303 1.0920 C.3 1 noname 0.0704 16 C12 0.7607 -6.5728 -3.0607 C.2 1 noname -0.0343 17 C13 -1.0825 -7.4147 -4.5482 C.2 1 noname -0.0343 18 N3 -7.3877 -1.0971 0.8623 N.3 1 noname -0.3060 19 C14 0.2781 -7.4348 -4.0963 C.2 1 noname -0.0251 20 C15 -8.6655 -0.6802 1.4743 C.3 1 noname 0.0073 21 C16 1.1451 -8.3082 -4.6751 C.2 1 noname -0.0768 22 C17 -9.1984 0.5694 0.6878 C.3 1 noname -0.0377 23 C18 -8.5260 -0.4492 3.0232 C.3 1 noname -0.0377 24 N4 0.7422 -9.0879 -5.6000 N.2 1 noname -0.2746 25 N5 2.3941 -8.3486 -4.2823 N.3 1 noname -0.1374 26 C19 -9.7547 1.8061 1.4653 C.3 1 noname -0.0518 27 C20 -8.1290 0.9891 3.4615 C.3 1 noname -0.0518 28 C21 -9.0637 2.0768 2.8426 C.3 1 noname -0.0532 29 H1 -2.5647 -6.2687 -0.6235 H 1 noname 0.1314 30 H2 -3.4931 -4.9183 1.2101 H 1 noname 0.0568 31 H3 -3.3087 -4.6368 -2.9437 H 1 noname 0.0483 32 H4 -1.9264 -3.8870 -1.8991 H 1 noname 0.0483 33 H5 -6.0689 -6.4028 0.2847 H 1 noname 0.0288 34 H6 -4.4854 -7.1881 0.9483 H 1 noname 0.0288 35 H7 -4.7389 -4.6262 3.3113 H 1 noname 0.0436 36 H8 -6.6123 -4.4495 3.1583 H 1 noname 0.0436 37 H9 -6.8315 -6.5396 2.3748 H 1 noname 0.0280 38 H10 -5.0972 -6.8319 3.0612 H 1 noname 0.0280 39 H11 0.1762 -4.9832 -1.6561 H 1 noname 0.0626 40 H12 -3.0343 -6.4640 -4.2657 H 1 noname 0.0626 41 H13 -7.4349 -3.0454 0.1865 H 1 noname 0.0525 42 H14 -7.5749 -2.7735 2.0495 H 1 noname 0.0525 43 H15 1.8035 -6.6132 -2.7458 H 1 noname 0.0630 44 H16 -1.4180 -8.0823 -5.3418 H 1 noname 0.0630 45 H17 -6.7761 -0.4781 0.3496 H 1 noname 0.1229 46 H18 -9.3581 -1.5135 1.3567 H 1 noname 0.0464 47 H19 -8.3258 0.9526 0.1589 H 1 noname 0.0282 48 H20 -10.0548 0.1950 0.1269 H 1 noname 0.0282 49 H21 -9.5230 -0.6079 3.4343 H 1 noname 0.0282 50 H22 -7.6982 -1.0831 3.3410 H 1 noname 0.0282 51 H23 0.8683 -10.0472 -5.3104 H 1 noname 0.1888 52 H24 2.8474 -9.2384 -4.1308 H 1 noname 0.1257 53 H25 2.9039 -7.4899 -4.1308 H 1 noname 0.1257 54 H26 -9.5233 2.6717 0.8446 H 1 noname 0.0267 55 H27 -10.7917 1.5643 1.6987 H 1 noname 0.0267 56 H28 -8.2851 1.0302 4.5395 H 1 noname 0.0267 57 H29 -7.1368 1.1680 3.0473 H 1 noname 0.0267 58 H30 -8.4087 2.9285 2.6591 H 1 noname 0.0266 59 H31 -9.8874 2.1654 3.5510 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 1 29 26 28 1 30 27 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 20 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 @SUBSTRUCTURE 1 noname 1