@MOLECULE 219580-11-7 79 81 1 SMALL USER_CHARGES @ATOM 1 C1 -5.7858 2.6137 -7.1309 C.3 1 noname -0.0524 2 C2 -4.4155 2.6891 -6.4118 C.3 1 noname -0.0046 3 N1 -4.0454 4.0175 -5.8016 N.3 1 noname -0.3038 4 C3 -3.9974 5.1338 -6.8147 C.3 1 noname -0.0046 5 C4 -3.9407 6.5598 -6.2159 C.3 1 noname -0.0524 6 C5 -2.8178 3.9387 -4.9205 C.3 1 noname -0.0018 7 C6 -2.9705 3.0262 -3.6657 C.3 1 noname -0.0392 8 C7 -1.8771 3.1924 -2.5694 C.3 1 noname -0.0389 9 C8 -2.1798 2.3031 -1.3287 C.3 1 noname 0.0029 10 N2 -1.0483 2.1140 -0.4779 N.3 1 noname -0.0682 11 C9 -1.0407 1.2744 0.5906 C.2 1 noname 0.0981 12 N3 0.1460 0.7318 0.9685 N.2 1 noname -0.1937 13 C10 0.2288 -0.1478 1.9995 C.2 1 noname 0.0569 14 N4 1.4122 -0.7056 2.3365 N.2 1 noname -0.1830 15 C11 1.5950 -1.6057 3.3457 C.2 1 noname 0.0606 16 C12 0.4621 -1.9856 4.1215 C.2 1 noname 0.0263 17 C13 -0.7978 -1.4239 3.7847 C.2 1 noname 0.0001 18 C14 -0.9279 -0.5071 2.7252 C.2 1 noname 0.0037 19 C15 -2.1481 0.0756 2.3254 C.2 1 noname 0.0303 20 N5 -2.1700 0.9345 1.2733 N.2 1 noname -0.2263 21 C16 0.4934 -2.8987 5.2161 C.2 1 noname -0.0191 22 C17 0.0152 -2.4853 6.4833 C.2 1 noname -0.0230 23 C18 -0.1061 -3.3951 7.5502 C.2 1 noname 0.0145 24 C19 0.2601 -4.7393 7.3584 C.2 1 noname 0.0038 25 C20 0.7738 -5.1669 6.1171 C.2 1 noname 0.0145 26 C21 0.8894 -4.2470 5.0532 C.2 1 noname -0.0230 27 O1 1.0953 -6.4828 5.9159 O.3 1 noname -0.2751 28 C22 2.3604 -6.8684 6.4795 C.3 1 noname 0.0423 29 O2 -0.6304 -3.0001 8.7493 O.3 1 noname -0.2751 30 C23 0.3592 -2.4770 9.6512 C.3 1 noname 0.0423 31 N6 2.8515 -2.1166 3.5704 N.3 1 noname -0.1060 32 C24 4.0250 -1.7109 2.9759 C.2 1 noname 0.0456 33 O3 4.0612 -0.7147 2.2169 O.2 1 noname -0.2730 34 N7 5.2581 -2.2739 3.1005 N.3 1 noname -0.0539 35 C25 5.7491 -3.4540 3.7624 C.3 1 noname 0.0182 36 C26 6.7350 -2.9586 4.8590 C.3 1 noname -0.0469 37 C27 6.5318 -4.2422 2.6654 C.3 1 noname -0.0469 38 C28 4.6905 -4.3944 4.4105 C.3 1 noname -0.0469 39 H1 -6.5834 2.5698 -6.3892 H 1 noname 0.0243 40 H2 -5.9180 3.4977 -7.7547 H 1 noname 0.0243 41 H3 -5.8202 1.7204 -7.7547 H 1 noname 0.0243 42 H4 -4.4870 2.0065 -5.5650 H 1 noname 0.0427 43 H5 -3.6654 2.5217 -7.1848 H 1 noname 0.0427 44 H6 -3.0571 4.9924 -7.3476 H 1 noname 0.0427 45 H7 -4.9434 5.0694 -7.3522 H 1 noname 0.0427 46 H8 -3.9432 6.4973 -5.1277 H 1 noname 0.0243 47 H9 -3.0302 7.0579 -6.5491 H 1 noname 0.0243 48 H10 -4.8087 7.1286 -6.5491 H 1 noname 0.0243 49 H11 -2.0524 3.4747 -5.5427 H 1 noname 0.0430 50 H12 -2.6742 4.9516 -4.5444 H 1 noname 0.0430 51 H13 -3.9028 3.3361 -3.1936 H 1 noname 0.0280 52 H14 -2.8586 2.0063 -4.0335 H 1 noname 0.0280 53 H15 -0.9499 2.8140 -2.9998 H 1 noname 0.0280 54 H16 -1.9377 4.2260 -2.2287 H 1 noname 0.0280 55 H17 -2.8971 2.8394 -0.7074 H 1 noname 0.0433 56 H18 -2.4141 1.3022 -1.6914 H 1 noname 0.0433 57 H19 -0.1861 2.6129 -0.6448 H 1 noname 0.1312 58 H20 -1.6854 -1.7029 4.3525 H 1 noname 0.0638 59 H21 -3.0863 -0.1408 2.8362 H 1 noname 0.0848 60 H22 -0.2658 -1.4440 6.6409 H 1 noname 0.0656 61 H23 0.1453 -5.4523 8.1749 H 1 noname 0.0677 62 H24 1.2888 -4.5814 4.0957 H 1 noname 0.0656 63 H25 2.2947 -6.8484 7.5673 H 1 noname 0.0535 64 H26 2.6134 -7.8759 6.1493 H 1 noname 0.0535 65 H27 3.1323 -6.1732 6.1493 H 1 noname 0.0535 66 H28 0.0393 -2.6461 10.6794 H 1 noname 0.0535 67 H29 1.3103 -2.9809 9.4790 H 1 noname 0.0535 68 H30 0.4784 -1.4073 9.4790 H 1 noname 0.0535 69 H31 2.9196 -2.8679 4.2420 H 1 noname 0.1400 70 H32 5.9366 -1.7098 2.6091 H 1 noname 0.1329 71 H33 6.3180 -3.1682 5.8440 H 1 noname 0.0249 72 H34 7.6885 -3.4756 4.7507 H 1 noname 0.0249 73 H35 6.8894 -1.8851 4.7507 H 1 noname 0.0249 74 H36 7.2228 -4.9381 3.1412 H 1 noname 0.0249 75 H37 5.8280 -4.7965 2.0445 H 1 noname 0.0249 76 H38 7.0911 -3.5424 2.0445 H 1 noname 0.0249 77 H39 4.7633 -4.3298 5.4962 H 1 noname 0.0249 78 H40 3.6926 -4.0905 4.0945 H 1 noname 0.0249 79 H41 4.8747 -5.4212 4.0945 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 13 14 2 14 14 15 1 15 15 16 2 16 16 17 1 17 17 18 2 18 13 18 1 19 18 19 1 20 19 20 2 21 11 20 1 22 16 21 1 23 21 22 2 24 22 23 1 25 23 24 2 26 24 25 1 27 25 26 2 28 21 26 1 29 25 27 1 30 27 28 1 31 23 29 1 32 29 30 1 33 15 31 1 34 31 32 1 35 32 33 2 36 32 34 1 37 34 35 1 38 35 36 1 39 35 37 1 40 35 38 1 41 1 39 1 42 1 40 1 43 1 41 1 44 2 42 1 45 2 43 1 46 4 44 1 47 4 45 1 48 5 46 1 49 5 47 1 50 5 48 1 51 6 49 1 52 6 50 1 53 7 51 1 54 7 52 1 55 8 53 1 56 8 54 1 57 9 55 1 58 9 56 1 59 10 57 1 60 17 58 1 61 19 59 1 62 22 60 1 63 24 61 1 64 26 62 1 65 28 63 1 66 28 64 1 67 28 65 1 68 30 66 1 69 30 67 1 70 30 68 1 71 31 69 1 72 34 70 1 73 36 71 1 74 36 72 1 75 36 73 1 76 37 74 1 77 37 75 1 78 37 76 1 79 38 77 1 80 38 78 1 81 38 79 1 @SUBSTRUCTURE 1 noname 1