@MOLECULE DB07117 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5237 -4.8062 4.3145 O.2 1 noname -0.2796 2 C1 -2.3949 -4.3625 3.5356 C.2 1 noname 0.0404 3 N1 -2.5524 -4.7610 2.1248 N.3 1 noname 0.0886 4 N2 -3.4219 -3.3592 3.8914 N.3 1 noname 0.0886 5 C2 -2.2821 -3.6027 1.2543 C.2 1 noname 0.1024 6 C3 -3.2116 -2.1108 3.1243 C.2 1 noname 0.1024 7 O2 -1.4514 -3.6687 0.3225 O.2 1 noname -0.2764 8 C4 -3.0929 -2.2624 1.5501 C.3 1 noname 0.1956 9 O3 -3.1318 -0.9974 3.6869 O.2 1 noname -0.2764 10 N3 -2.1900 -1.1486 0.9884 N.3 1 noname -0.2761 11 C5 -4.5110 -2.2001 0.9586 C.2 1 noname -0.0449 12 C6 -2.2395 -0.9478 -0.5325 C.3 1 noname 0.0134 13 C7 -0.8753 -0.8298 1.6683 C.3 1 noname 0.0134 14 C8 -5.2442 -3.3814 0.5544 C.2 1 noname -0.0351 15 C9 -5.1097 -0.9047 0.6862 C.2 1 noname -0.0351 16 C10 -0.9342 -0.6413 -1.2797 C.3 1 noname 0.0189 17 C11 0.3298 -1.2659 0.8117 C.3 1 noname 0.0189 18 C12 -6.4832 -3.2858 -0.1478 C.2 1 noname -0.0195 19 C13 -6.3316 -0.7808 -0.0417 C.2 1 noname -0.0195 20 N4 0.2381 -0.5932 -0.4480 N.3 1 noname -0.0590 21 C14 -6.9869 -1.9847 -0.4471 C.2 1 noname 0.0048 22 C15 1.3308 0.1108 -0.9031 C.2 1 noname 0.0857 23 O4 -8.1374 -1.8861 -1.1465 O.3 1 noname -0.2046 24 N5 2.5298 -0.5356 -1.1074 N.2 1 noname -0.2340 25 N6 1.2873 1.4663 -1.1388 N.2 1 noname -0.2340 26 C16 -7.8593 -1.8472 -2.4670 C.2 1 noname 0.0034 27 C17 3.6595 0.1154 -1.5181 C.2 1 noname 0.0096 28 C18 2.3911 2.1636 -1.5378 C.2 1 noname 0.0096 29 C19 -8.8919 -1.7462 -3.3920 C.2 1 noname -0.0242 30 C20 -6.5404 -1.9082 -2.9016 C.2 1 noname -0.0242 31 C21 3.6331 1.5096 -1.7368 C.2 1 noname -0.0296 32 C22 -8.6056 -1.7062 -4.7516 C.2 1 noname -0.0507 33 C23 -6.2541 -1.8682 -4.2612 C.2 1 noname -0.0507 34 C24 -7.2867 -1.7672 -5.1862 C.2 1 noname -0.0682 35 H1 -2.8063 -5.6845 1.8044 H 1 noname 0.1415 36 H2 -4.1620 -3.5058 4.5629 H 1 noname 0.1415 37 H3 -2.5672 -1.9089 -0.9288 H 1 noname 0.0444 38 H4 -2.8562 -0.0605 -0.6754 H 1 noname 0.0444 39 H5 -0.8303 0.2570 1.7395 H 1 noname 0.0444 40 H6 -0.8507 -1.4368 2.5733 H 1 noname 0.0444 41 H7 -4.8520 -4.3718 0.7854 H 1 noname 0.0627 42 H8 -4.6255 0.0055 1.0400 H 1 noname 0.0627 43 H9 -0.7521 -1.4771 -1.9553 H 1 noname 0.0449 44 H10 -1.0260 0.3699 -1.6761 H 1 noname 0.0449 45 H11 1.2388 -0.8930 1.2835 H 1 noname 0.0449 46 H12 0.2269 -2.3283 0.5906 H 1 noname 0.0449 47 H13 -7.0289 -4.1807 -0.4468 H 1 noname 0.0650 48 H14 -6.7490 0.1976 -0.2794 H 1 noname 0.0650 49 H15 4.5676 -0.4684 -1.6689 H 1 noname 0.0841 50 H16 2.2813 3.2364 -1.6966 H 1 noname 0.0841 51 H17 -9.9262 -1.6983 -3.0512 H 1 noname 0.0650 52 H18 -5.7307 -1.9874 -2.1762 H 1 noname 0.0650 53 H19 4.5264 2.0535 -2.0438 H 1 noname 0.0655 54 H20 -9.4153 -1.6270 -5.4770 H 1 noname 0.0623 55 H21 -5.2199 -1.9161 -4.6020 H 1 noname 0.0623 56 H22 -7.0622 -1.7358 -6.2524 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 8 1 10 8 10 1 11 8 11 1 12 10 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 21 23 1 26 22 24 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 2 31 26 29 2 32 26 30 1 33 27 31 2 34 28 31 1 35 29 32 1 36 30 33 2 37 32 34 2 38 33 34 1 39 3 35 1 40 4 36 1 41 12 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 19 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 30 52 1 57 31 53 1 58 32 54 1 59 33 55 1 60 34 56 1 @SUBSTRUCTURE 1 noname 1