@MOLECULE 91617704 83 88 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4440 1.0899 3.3461 O.3 1 noname -0.3494 2 O2 -2.1635 0.1031 6.2489 O.3 1 noname -0.3874 3 O3 -3.2245 2.3197 5.2105 O.3 1 noname -0.3857 4 N1 1.0958 -1.3040 3.3391 N.3 1 noname -0.2952 5 N2 -1.3348 3.1611 2.6748 N.3 1 noname 0.0257 6 N3 1.5596 -6.5545 -2.5696 N.3 1 noname -0.0468 7 N4 2.0532 -7.1197 -0.4541 N.2 1 noname -0.2422 8 N5 -2.1022 4.5205 1.0786 N.2 1 noname -0.2172 9 N6 1.0500 3.7709 2.4840 N.2 1 noname -0.2441 10 N7 1.4544 5.4085 0.8331 N.2 1 noname -0.2575 11 N8 -0.2759 6.3298 -0.4899 N.3 1 noname -0.1031 12 C1 1.3646 -2.6589 2.8543 C.3 1 noname 0.0105 13 C2 2.0458 -2.9988 0.8485 C.3 1 noname -0.0380 14 C3 2.7357 -2.6909 2.1775 C.3 1 noname -0.0346 15 C4 0.6745 -3.0095 1.5212 C.3 1 noname -0.0346 16 C5 2.4584 -4.3795 0.3533 C.3 1 noname -0.0435 17 C6 -0.2590 -1.2736 3.8909 C.3 1 noname 0.0279 18 C7 2.0565 -0.9617 4.3866 C.3 1 noname 0.0044 19 C8 -0.6176 0.1143 4.3805 C.3 1 noname 0.1014 20 C9 -2.0925 0.1710 4.8269 C.3 1 noname 0.1117 21 C10 1.9080 -4.6860 -1.0443 C.3 1 noname 0.0491 22 C11 -2.5548 1.5171 4.2457 C.3 1 noname 0.1257 23 C12 -1.2545 2.1995 3.7460 C.3 1 noname 0.1589 24 C13 1.9238 -1.9534 5.5442 C.3 1 noname -0.0498 25 C14 3.4756 -1.0280 3.8185 C.3 1 noname -0.0498 26 C15 1.8852 -6.1169 -1.3427 C.2 1 noname -0.0433 27 C16 -0.2800 3.8250 2.1638 C.2 1 noname 0.1238 28 C17 -2.4321 3.5977 2.0051 C.2 1 noname -0.0362 29 C18 1.3974 -7.8749 -2.4354 C.2 1 noname -0.0697 30 C19 1.7047 -8.2306 -1.1030 C.2 1 noname -0.0016 31 C20 -0.7780 4.6709 1.1696 C.2 1 noname 0.0254 32 C21 1.0009 -8.8401 -3.3932 C.2 1 noname -0.0367 33 C22 1.6346 -9.5699 -0.6397 C.2 1 noname -0.0118 34 C23 0.9258 -10.2039 -2.9530 C.2 1 noname -0.0404 35 C24 0.5260 -11.2418 -3.8988 C.3 1 noname 0.0172 36 C25 0.1329 5.4961 0.4762 C.2 1 noname 0.0729 37 C26 1.2383 -10.5670 -1.5927 C.2 1 noname -0.0434 38 C27 1.9340 4.5728 1.8123 C.2 1 noname 0.0503 39 C28 1.7670 -11.7996 -4.5985 C.3 1 noname -0.0561 40 C29 -0.4218 -10.6446 -4.9408 C.3 1 noname -0.0561 41 C30 -0.1861 -12.3689 -3.1481 C.3 1 noname -0.0561 42 H1 1.2741 -3.4440 3.6137 H 1 noname 0.0467 43 H2 2.1654 -2.1958 0.1160 H 1 noname 0.0304 44 H3 0.0940 -2.1537 1.1765 H 1 noname 0.0285 45 H4 0.2085 -3.9948 1.5269 H 1 noname 0.0285 46 H5 3.1495 -1.6830 2.1471 H 1 noname 0.0285 47 H6 3.3660 -3.5074 2.5298 H 1 noname 0.0285 48 H7 2.1091 -5.1366 1.0554 H 1 noname 0.0274 49 H8 3.5443 -4.4443 0.2855 H 1 noname 0.0274 50 H9 -0.9702 -1.5839 3.1254 H 1 noname 0.0458 51 H10 -0.3518 -1.9763 4.7190 H 1 noname 0.0458 52 H11 1.8564 0.0471 4.7476 H 1 noname 0.0461 53 H12 0.0588 0.3461 5.2087 H 1 noname 0.0646 54 H13 -2.7207 -0.6341 4.4181 H 1 noname 0.0657 55 H14 0.9006 -4.2798 -1.1352 H 1 noname 0.0345 56 H15 2.4533 -4.1479 -1.8196 H 1 noname 0.0345 57 H16 -3.2293 1.3202 3.4070 H 1 noname 0.0674 58 H17 -0.7736 2.7033 4.5961 H 1 noname 0.0853 59 H18 4.1919 -0.7728 4.5995 H 1 noname 0.0246 60 H19 3.5702 -0.3215 2.9939 H 1 noname 0.0246 61 H20 3.6757 -2.0368 3.4575 H 1 noname 0.0246 62 H21 2.6400 -1.6982 6.3252 H 1 noname 0.0246 63 H22 0.9128 -1.9062 5.9489 H 1 noname 0.0246 64 H23 2.1239 -2.9622 5.1832 H 1 noname 0.0246 65 H24 -3.1013 0.1393 6.5312 H 1 noname 0.2106 66 H25 -3.5003 3.1646 4.7978 H 1 noname 0.2107 67 H26 1.4630 -6.0271 -3.3779 H 1 noname 0.1540 68 H27 -3.3822 3.2704 2.1800 H 1 noname 0.1016 69 H28 0.7786 -8.5774 -4.3534 H 1 noname 0.0646 70 H29 1.8556 -9.8127 0.3260 H 1 noname 0.0646 71 H30 1.1770 -11.5436 -1.3047 H 1 noname 0.0626 72 H31 2.9292 4.5500 2.0348 H 1 noname 0.1062 73 H32 1.4686 -12.5746 -5.3045 H 1 noname 0.0239 74 H33 2.2744 -10.9967 -5.1333 H 1 noname 0.0239 75 H34 2.4423 -12.2251 -3.8561 H 1 noname 0.0239 76 H35 -0.7203 -11.4196 -5.6469 H 1 noname 0.0239 77 H36 -1.3060 -10.2472 -4.4424 H 1 noname 0.0239 78 H37 0.0855 -9.8417 -5.4756 H 1 noname 0.0239 79 H38 -0.4846 -13.1438 -3.8542 H 1 noname 0.0239 80 H39 -1.0703 -11.9715 -2.6496 H 1 noname 0.0239 81 H40 0.4891 -12.7943 -2.4057 H 1 noname 0.0239 82 H41 0.4876 6.8101 -0.8469 H 1 noname 0.1258 83 H42 -0.9130 6.9624 -0.1229 H 1 noname 0.1258 @BOND 1 1 19 1 2 1 23 1 3 20 2 1 4 2 65 1 5 22 3 1 6 3 66 1 7 4 12 1 8 4 17 1 9 4 18 1 10 23 5 1 11 5 27 1 12 5 28 1 13 6 26 1 14 6 29 1 15 6 67 1 16 7 26 2 17 7 30 1 18 8 28 2 19 8 31 1 20 9 27 2 21 9 38 1 22 10 36 1 23 10 38 2 24 11 36 1 25 11 82 1 26 11 83 1 27 12 14 1 28 12 15 1 29 12 42 1 30 13 14 1 31 13 15 1 32 13 16 1 33 13 43 1 34 14 46 1 35 14 47 1 36 15 44 1 37 15 45 1 38 16 21 1 39 16 48 1 40 16 49 1 41 19 17 1 42 17 50 1 43 17 51 1 44 18 24 1 45 18 25 1 46 18 52 1 47 19 20 1 48 19 53 1 49 20 22 1 50 20 54 1 51 21 26 1 52 21 55 1 53 21 56 1 54 22 23 1 55 22 57 1 56 23 58 1 57 24 62 1 58 24 63 1 59 24 64 1 60 25 59 1 61 25 60 1 62 25 61 1 63 27 31 1 64 28 68 1 65 29 30 2 66 29 32 1 67 30 33 1 68 31 36 2 69 32 34 2 70 32 69 1 71 33 37 2 72 33 70 1 73 34 35 1 74 34 37 1 75 35 39 1 76 35 40 1 77 35 41 1 78 37 71 1 79 38 72 1 80 39 73 1 81 39 74 1 82 39 75 1 83 40 76 1 84 40 77 1 85 40 78 1 86 41 79 1 87 41 80 1 88 41 81 1 @SUBSTRUCTURE 1 noname 1