@MOLECULE DB01049 76 82 1 SMALL USER_CHARGES @ATOM 1 O1 -7.5130 -11.1291 2.4406 O.2 1 noname -0.2885 2 C1 -6.9344 -10.0414 2.2295 C.2 1 noname 0.0536 3 N1 -7.5168 -8.9031 1.4972 N.3 1 noname -0.0573 4 C2 -5.5007 -9.6930 2.6992 C.3 1 noname 0.0933 5 C3 -6.8130 -8.2745 0.3901 C.3 1 noname 0.0870 6 C4 -8.7549 -8.2220 1.8600 C.3 1 noname 0.0065 7 N2 -4.7146 -8.8241 1.7571 N.3 1 noname -0.0078 8 C5 -5.5939 -8.9950 4.0695 C.3 1 noname -0.0404 9 C6 -5.4113 -7.8417 0.8779 C.3 1 noname 0.2535 10 C7 -7.7313 -7.1272 -0.1023 C.3 1 noname -0.0291 11 C8 -8.9196 -7.0619 0.8618 C.3 1 noname -0.0381 12 C9 -3.6762 -9.4618 0.9398 C.2 1 noname 0.0860 13 O2 -4.6753 -7.7745 -0.3387 O.3 1 noname -0.3043 14 O3 -5.4113 -6.6018 1.5895 O.3 1 noname -0.3514 15 O4 -3.1555 -10.5910 1.0669 O.2 1 noname -0.2733 16 C10 -3.3963 -8.3785 -0.1131 C.3 1 noname 0.2068 17 N3 -2.3966 -7.4010 0.4037 N.3 1 noname -0.0526 18 C11 -2.9569 -9.0906 -1.4055 C.3 1 noname 0.0054 19 C12 -2.4316 -6.1183 -0.3261 C.2 1 noname 0.0501 20 C13 -4.0747 -10.0210 -1.8804 C.3 1 noname -0.0582 21 C14 -1.6935 -9.9092 -1.1324 C.3 1 noname -0.0582 22 O5 -3.0731 -5.9799 -1.3900 O.2 1 noname -0.2928 23 C15 -1.6432 -4.9768 0.2908 C.3 1 noname 0.0461 24 C16 -1.1297 -4.2625 -0.9972 C.3 1 noname 0.0094 25 C17 -2.6407 -4.1454 1.1583 C.3 1 noname -0.0324 26 N4 -1.2352 -2.7744 -1.0451 N.3 1 noname -0.3016 27 C18 -2.4131 -2.6037 1.1284 C.3 1 noname 0.0012 28 C19 -2.4767 -2.2564 -0.4179 C.3 1 noname 0.0204 29 C20 -0.0724 -2.1819 -0.3861 C.3 1 noname -0.0130 30 C21 -3.3315 -1.8003 1.9929 C.2 1 noname -0.0310 31 C22 -2.7851 -0.7768 -0.8051 C.3 1 noname 0.0255 32 C23 -3.9453 -0.6605 1.4107 C.2 1 noname -0.0278 33 C24 -3.6149 -2.0316 3.3817 C.2 1 noname -0.0477 34 C25 -3.7572 -0.1733 0.1372 C.2 1 noname -0.0335 35 C26 -4.8390 0.1743 2.0804 C.2 1 noname -0.0882 36 C27 -4.5134 -1.1886 4.0968 C.2 1 noname -0.0492 37 C28 -4.5881 0.9453 0.0253 C.2 1 noname -0.1249 38 N5 -5.2291 1.1228 1.2133 N.3 1 noname -0.0862 39 C29 -5.1437 -0.0819 3.4470 C.2 1 noname -0.0435 40 H1 -4.9346 -10.6239 2.7310 H 1 noname 0.0568 41 H2 -6.6498 -8.9786 -0.4258 H 1 noname 0.0544 42 H3 -9.5623 -8.9348 1.6924 H 1 noname 0.0435 43 H4 -8.5980 -7.7997 2.8525 H 1 noname 0.0435 44 H5 -5.6475 -9.7465 4.8572 H 1 noname 0.0251 45 H6 -4.7121 -8.3723 4.2208 H 1 noname 0.0251 46 H7 -6.4880 -8.3723 4.1000 H 1 noname 0.0251 47 H8 -7.1780 -6.1945 0.0068 H 1 noname 0.0286 48 H9 -8.1243 -7.4170 -1.0768 H 1 noname 0.0286 49 H10 -9.8191 -7.2593 0.2787 H 1 noname 0.0280 50 H11 -8.8277 -6.1328 1.4244 H 1 noname 0.0280 51 H12 -5.4113 -6.7749 2.5338 H 1 noname 0.2151 52 H13 -1.7627 -7.5880 1.1674 H 1 noname 0.1344 53 H14 -2.7479 -8.3534 -2.1807 H 1 noname 0.0346 54 H15 -4.5854 -10.4461 -1.0164 H 1 noname 0.0235 55 H16 -4.7869 -9.4559 -2.4817 H 1 noname 0.0235 56 H17 -3.6482 -10.8240 -2.4817 H 1 noname 0.0235 57 H18 -1.5474 -10.0039 -0.0563 H 1 noname 0.0235 58 H19 -1.8004 -10.9004 -1.5731 H 1 noname 0.0235 59 H20 -0.8325 -9.4066 -1.5731 H 1 noname 0.0235 60 H21 -0.8228 -5.2375 0.9595 H 1 noname 0.0411 61 H22 -0.0576 -4.4549 -1.0397 H 1 noname 0.0438 62 H23 -1.7767 -4.6015 -1.8063 H 1 noname 0.0438 63 H24 -3.6219 -4.3046 0.7111 H 1 noname 0.0281 64 H25 -2.4561 -4.4481 2.1891 H 1 noname 0.0281 65 H26 -1.4902 -2.3052 1.6257 H 1 noname 0.0369 66 H27 -3.3216 -2.7770 -0.8687 H 1 noname 0.0476 67 H28 -0.1962 -2.2450 0.6950 H 1 noname 0.0394 68 H29 0.8270 -2.7225 -0.6810 H 1 noname 0.0394 69 H30 0.0189 -1.1365 -0.6810 H 1 noname 0.0394 70 H31 -1.8638 -0.2084 -0.6778 H 1 noname 0.0333 71 H32 -3.2870 -0.7916 -1.7726 H 1 noname 0.0333 72 H33 -3.1391 -2.8623 3.9028 H 1 noname 0.0625 73 H34 -4.7200 -1.3917 5.1476 H 1 noname 0.0623 74 H35 -4.7162 1.5801 -0.8514 H 1 noname 0.0792 75 H36 -5.8966 1.8518 1.4209 H 1 noname 0.1522 76 H37 -5.8452 0.5562 3.9845 H 1 noname 0.0642 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 9 1 13 9 13 1 14 9 14 1 15 10 11 1 16 12 15 2 17 12 16 1 18 13 16 1 19 16 17 1 20 16 18 1 21 17 19 1 22 18 20 1 23 18 21 1 24 19 22 2 25 23 19 1 26 23 24 1 27 23 25 1 28 24 26 1 29 27 25 1 30 28 26 1 31 26 29 1 32 27 30 1 33 27 28 1 34 28 31 1 35 30 32 2 36 30 33 1 37 31 34 1 38 32 35 1 39 32 34 1 40 33 36 2 41 34 37 2 42 35 38 1 43 35 39 2 44 36 39 1 45 37 38 1 46 4 40 1 47 5 41 1 48 6 42 1 49 6 43 1 50 8 44 1 51 8 45 1 52 8 46 1 53 10 47 1 54 10 48 1 55 11 49 1 56 11 50 1 57 14 51 1 58 17 52 1 59 18 53 1 60 20 54 1 61 20 55 1 62 20 56 1 63 21 57 1 64 21 58 1 65 21 59 1 66 23 60 1 67 24 61 1 68 24 62 1 69 25 63 1 70 25 64 1 71 27 65 1 72 28 66 1 73 29 67 1 74 29 68 1 75 29 69 1 76 31 70 1 77 31 71 1 78 33 72 1 79 36 73 1 80 37 74 1 81 38 75 1 82 39 76 1 @SUBSTRUCTURE 1 noname 1