@MOLECULE DB03960 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 2.5260 -1.2870 0.4683 O.2 1 noname -0.2651 2 C1 1.5151 -0.8525 1.0615 C.2 1 noname 0.1224 3 N1 0.9525 0.4269 1.0958 N.3 1 noname 0.0991 4 C2 0.5114 -1.5544 1.9736 C.3 1 noname 0.2711 5 C3 -0.2045 0.4882 1.7374 C.2 1 noname 0.0185 6 C4 1.6385 1.4899 0.7167 C.2 1 noname -0.0395 7 O2 0.0123 -2.6078 1.1686 O.3 1 noname -0.2136 8 N2 -0.4912 -0.6363 2.2603 N.2 1 noname -0.2180 9 C5 1.2058 -2.0272 3.2732 C.3 1 noname 0.0343 10 C6 -0.9124 1.7397 1.9211 C.3 1 noname 0.0651 11 C7 1.2398 2.7146 1.1071 C.2 1 noname -0.0971 12 O3 -0.5524 -2.1086 0.0971 O.3 1 noname -0.2334 13 C8 0.3022 -2.7468 4.1874 C.2 1 noname -0.0646 14 N3 0.0901 2.7803 1.8285 N.3 1 noname -0.1446 15 C9 -1.9631 1.9502 0.8097 C.3 1 noname -0.0278 16 C10 1.9996 3.8602 0.8244 C.2 1 noname -0.0473 17 C11 0.0428 -2.1996 5.4833 C.2 1 noname -0.0466 18 C12 -0.3364 -3.9544 3.7417 C.2 1 noname -0.0466 19 C13 -2.6388 3.3320 0.8891 C.3 1 noname -0.0395 20 C14 1.5663 5.1483 1.3036 C.2 1 noname -0.0353 21 C15 3.2368 3.7726 0.0658 C.2 1 noname -0.0353 22 C16 -0.9007 -2.8504 6.3444 C.2 1 noname -0.0310 23 C17 -1.2940 -4.6011 4.5687 C.2 1 noname -0.0310 24 C18 -3.6127 3.5231 -0.2627 C.3 1 noname -0.0504 25 C19 -3.5421 3.5289 2.1207 C.3 1 noname -0.0504 26 C20 2.3235 6.3272 1.0392 C.2 1 noname -0.0265 27 C21 4.0117 4.9263 -0.2136 C.2 1 noname -0.0265 28 C22 -1.5618 -4.0337 5.8625 C.2 1 noname -0.0018 29 C23 -4.3353 4.7945 0.2322 C.3 1 noname -0.0530 30 C24 -4.4142 4.7360 1.7695 C.3 1 noname -0.0530 31 C25 3.5352 6.1872 0.2797 C.2 1 noname -0.0012 32 O4 -2.4711 -4.6362 6.6577 O.3 1 noname -0.2861 33 O5 4.2605 7.2952 0.0175 O.3 1 noname -0.2858 34 H1 2.5211 1.3585 0.0907 H 1 noname 0.0778 35 H2 1.9565 -2.7617 2.9817 H 1 noname 0.0372 36 H3 1.5031 -1.1307 3.8173 H 1 noname 0.0372 37 H4 -1.3803 1.7399 2.9056 H 1 noname 0.0546 38 H5 -0.8512 -2.8235 -0.4697 H 1 noname 0.2548 39 H6 -0.0260 3.6526 2.3242 H 1 noname 0.1289 40 H7 -1.4151 1.9360 -0.1324 H 1 noname 0.0290 41 H8 -2.7499 1.2186 0.9936 H 1 noname 0.0290 42 H9 0.5582 -1.2968 5.8109 H 1 noname 0.0626 43 H10 -0.0928 -4.3829 2.7695 H 1 noname 0.0626 44 H11 -1.7989 4.0267 0.8889 H 1 noname 0.0303 45 H12 0.6447 5.2329 1.8793 H 1 noname 0.0630 46 H13 3.5947 2.8120 -0.3049 H 1 noname 0.0630 47 H14 -1.1097 -2.4561 7.3388 H 1 noname 0.0650 48 H15 -1.8047 -5.4999 4.2230 H 1 noname 0.0650 49 H16 -3.0465 3.7620 -1.1629 H 1 noname 0.0269 50 H17 -4.3169 2.6911 -0.2665 H 1 noname 0.0269 51 H18 -4.1951 2.6598 2.1999 H 1 noname 0.0269 52 H19 -2.9071 3.8118 2.9603 H 1 noname 0.0269 53 H20 1.9889 7.2984 1.4037 H 1 noname 0.0650 54 H21 4.9366 4.8470 -0.7848 H 1 noname 0.0650 55 H22 -3.7005 5.6432 -0.0224 H 1 noname 0.0266 56 H23 -5.3581 4.7474 -0.1416 H 1 noname 0.0266 57 H24 -5.4414 4.5014 2.0486 H 1 noname 0.0266 58 H25 -3.9311 5.6277 2.1689 H 1 noname 0.0266 59 H26 -2.2422 -4.4845 7.5776 H 1 noname 0.2181 60 H27 4.5288 7.7049 0.8432 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 8 2 11 6 11 2 12 7 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 11 16 1 17 11 14 1 18 13 17 2 19 13 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 18 23 2 25 19 24 1 26 19 25 1 27 20 26 1 28 21 27 2 29 22 28 2 30 23 28 1 31 24 29 1 32 25 30 1 33 26 31 2 34 27 31 1 35 28 32 1 36 29 30 1 37 31 33 1 38 6 34 1 39 9 35 1 40 9 36 1 41 10 37 1 42 12 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 32 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1