@MOLECULE 111714 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 -5.2542 1.7609 3.8600 O.2 1 noname -0.2958 2 C1 -6.4801 1.5816 4.0258 C.2 1 noname 0.0388 3 N1 -7.3809 0.8222 3.1660 N.3 1 noname -0.0793 4 C2 -7.3414 2.1132 5.1707 C.3 1 noname 0.0327 5 C3 -6.6596 0.3663 2.0010 C.3 1 noname 0.0056 6 C4 -6.3863 2.8133 6.1893 C.3 1 noname -0.0421 7 C5 -8.4755 3.0158 4.5548 C.3 1 noname -0.0421 8 C6 -7.6583 -0.4457 1.1744 C.3 1 noname -0.0259 9 C7 -7.0669 4.0465 6.8667 C.3 1 noname -0.0525 10 C8 -8.0413 4.5060 4.4500 C.3 1 noname -0.0525 11 C9 -8.8297 0.4677 0.6537 C.3 1 noname -0.0358 12 C10 -6.8454 -1.2824 0.1394 C.3 1 noname -0.0358 13 C11 -7.6291 5.0912 5.8392 C.3 1 noname -0.0532 14 C12 -9.3798 0.1454 -0.7675 C.3 1 noname 0.0048 15 C13 -7.2169 -1.0137 -1.3438 C.3 1 noname 0.0048 16 N2 -8.6488 -0.8911 -1.4631 N.3 1 noname -0.0900 17 C14 -9.2886 -1.8547 -2.1806 C.2 1 noname 0.0559 18 N3 -9.4413 -3.0699 -1.5512 N.2 1 noname -0.2414 19 C15 -9.6966 -1.6892 -3.5335 C.2 1 noname 0.0211 20 C16 -9.9412 -4.1522 -2.2057 C.2 1 noname 0.0406 21 C17 -9.6056 -0.5634 -4.1735 C.1 1 noname -0.0116 22 C18 -10.2004 -2.8303 -4.1974 C.2 1 noname 0.0305 23 N4 -10.2982 -4.0125 -3.5150 N.2 1 noname -0.2628 24 C19 -9.5144 0.4897 -4.7354 C.1 1 noname -0.0264 25 C20 -10.6121 -2.7491 -5.5958 C.3 1 noname 0.0410 26 C21 -9.4126 1.6313 -5.3330 C.2 1 noname -0.0258 27 C22 -8.4890 2.6066 -4.8544 C.2 1 noname 0.0130 28 C23 -10.2198 1.9206 -6.4733 C.2 1 noname -0.0243 29 N5 -8.4269 3.8031 -5.5419 N.2 1 noname -0.2633 30 C24 -10.1364 3.1623 -7.1641 C.2 1 noname -0.0315 31 C25 -9.1945 4.1012 -6.6437 C.2 1 noname 0.0173 32 N6 -9.0560 5.2936 -7.2392 N.3 1 noname -0.1209 33 H1 -8.3572 0.6395 3.3497 H 1 noname 0.1309 34 H2 -7.8469 1.3195 5.7207 H 1 noname 0.0397 35 H3 -6.3887 1.2574 1.4348 H 1 noname 0.0435 36 H4 -5.8825 -0.3080 2.3609 H 1 noname 0.0435 37 H5 -6.2035 2.0898 6.9838 H 1 noname 0.0274 38 H6 -5.5526 3.2054 5.6068 H 1 noname 0.0274 39 H7 -8.6216 2.6724 3.5307 H 1 noname 0.0274 40 H8 -9.3057 2.9934 5.2608 H 1 noname 0.0274 41 H9 -8.1887 -1.1818 1.7785 H 1 noname 0.0317 42 H10 -7.9326 3.6533 7.3997 H 1 noname 0.0267 43 H11 -6.2763 4.5592 7.4146 H 1 noname 0.0267 44 H12 -7.1427 4.5180 3.8332 H 1 noname 0.0267 45 H13 -8.9262 5.0589 4.1346 H 1 noname 0.0267 46 H14 -9.6650 0.2832 1.3293 H 1 noname 0.0283 47 H15 -8.4048 1.4682 0.5729 H 1 noname 0.0283 48 H16 -5.8099 -0.9587 0.2450 H 1 noname 0.0283 49 H17 -7.1128 -2.3227 0.3244 H 1 noname 0.0283 50 H18 -8.5515 5.4691 6.2801 H 1 noname 0.0266 51 H19 -6.8041 5.7733 5.6334 H 1 noname 0.0266 52 H20 -10.3797 -0.2692 -0.6394 H 1 noname 0.0435 53 H21 -9.2333 1.0357 -1.3790 H 1 noname 0.0435 54 H22 -6.8166 -0.0385 -1.6210 H 1 noname 0.0435 55 H23 -6.9506 -1.8971 -1.9241 H 1 noname 0.0435 56 H24 -10.0530 -5.1079 -1.6937 H 1 noname 0.1062 57 H25 -10.7307 -3.7549 -5.9986 H 1 noname 0.0296 58 H26 -11.5602 -2.2158 -5.6650 H 1 noname 0.0296 59 H27 -9.8527 -2.2158 -6.1677 H 1 noname 0.0296 60 H28 -7.8486 2.4422 -3.9878 H 1 noname 0.0853 61 H29 -10.9235 1.1678 -6.8286 H 1 noname 0.0637 62 H30 -10.7541 3.3801 -8.0354 H 1 noname 0.0656 63 H31 -8.1350 5.6421 -7.4636 H 1 noname 0.1257 64 H32 -9.8727 5.8439 -7.4636 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 10 13 1 14 11 14 1 15 12 15 1 16 14 16 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 3 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 7 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 11 47 1 51 12 48 1 52 12 49 1 53 13 50 1 54 13 51 1 55 14 52 1 56 14 53 1 57 15 54 1 58 15 55 1 59 20 56 1 60 25 57 1 61 25 58 1 62 25 59 1 63 27 60 1 64 28 61 1 65 30 62 1 66 32 63 1 67 32 64 1 @SUBSTRUCTURE 1 noname 1