@MOLECULE 73425436 87 86 1 SMALL USER_CHARGES @ATOM 1 O1 4.8799 2.3685 -3.8651 O.3 1 noname -0.3139 2 O2 14.6231 -3.5074 -5.5576 O.3 1 noname -0.3139 3 O3 3.1223 2.0283 -5.6833 O.2 1 noname -0.2807 4 O4 9.1374 -5.7157 -8.7961 O.2 1 noname -0.2968 5 O5 5.6614 -1.4846 -9.2560 O.2 1 noname -0.2968 6 O6 -2.7393 -0.2608 -13.8580 O.3 1 noname -0.3142 7 O7 14.3675 -3.5500 -8.1142 O.2 1 noname -0.2807 8 O8 -3.4355 1.2543 -11.8607 O.2 1 noname -0.2819 9 N1 5.2053 1.6635 -4.9244 N.3 1 noname 0.0193 10 N2 8.6479 -4.0744 -7.3562 N.3 1 noname -0.0803 11 N3 4.9969 0.4911 -10.1840 N.3 1 noname -0.0803 12 N4 13.6637 -4.2298 -6.0852 N.3 1 noname 0.0193 13 N5 -1.8299 0.2765 -13.1050 N.3 1 noname 0.0184 14 N6 8.6668 -5.4131 -0.5579 N.3 1 noname -0.3304 15 C1 7.8235 -1.1338 -5.0388 C.3 1 noname -0.0507 16 C2 6.5034 -0.4261 -4.6155 C.3 1 noname -0.0375 17 C3 7.5663 -2.3692 -5.9471 C.3 1 noname -0.0401 18 C4 6.5304 1.1093 -4.8912 C.3 1 noname 0.0322 19 C5 1.9060 -0.4375 -12.2997 C.3 1 noname -0.0507 20 C6 2.6889 0.3362 -11.2228 C.3 1 noname -0.0401 21 C7 8.8801 -3.0002 -6.4332 C.3 1 noname 0.0027 22 C8 0.5030 0.1804 -12.2873 C.3 1 noname -0.0375 23 C9 12.0175 -4.4845 -4.1509 C.3 1 noname -0.0375 24 C10 11.3801 -5.5654 -3.2441 C.3 1 noname -0.0508 25 C11 4.2157 -0.0552 -11.2738 C.3 1 noname 0.0027 26 C12 13.0512 -5.1253 -5.1307 C.3 1 noname 0.0322 27 C13 10.2601 -4.9655 -2.3630 C.3 1 noname -0.0408 28 C14 -0.5274 -0.3507 -13.2650 C.3 1 noname 0.0322 29 C15 4.3236 0.7795 -7.2267 C.3 1 noname 0.0317 30 C16 5.6923 0.5039 -7.9345 C.3 1 noname 0.0295 31 C17 11.0009 -4.9782 -7.5219 C.3 1 noname 0.0295 32 C18 12.2331 -4.4445 -8.3066 C.3 1 noname 0.0317 33 C19 4.2456 1.5093 -5.9172 C.2 1 noname 0.0876 34 C20 9.5778 -4.8941 -7.9568 C.2 1 noname 0.0374 35 C21 5.5003 -0.2411 -9.1860 C.2 1 noname 0.0374 36 C22 9.6824 -6.0248 -1.4092 C.3 1 noname -0.0076 37 C23 13.4361 -4.0849 -7.4616 C.2 1 noname 0.0876 38 C24 -2.2513 1.2902 -12.2604 C.2 1 noname 0.0858 39 C25 -1.5564 2.5305 -11.7871 C.3 1 noname 0.0118 40 H1 8.3729 -1.4414 -4.1431 H 1 noname 0.0267 41 H2 8.4816 -0.4471 -5.5783 H 1 noname 0.0267 42 H3 6.3206 -0.6045 -3.5513 H 1 noname 0.0280 43 H4 5.6529 -0.8853 -5.1251 H 1 noname 0.0280 44 H5 6.9884 -3.1100 -5.3857 H 1 noname 0.0279 45 H6 6.9965 -2.1004 -6.8344 H 1 noname 0.0279 46 H7 1.8970 -1.5036 -12.0582 H 1 noname 0.0267 47 H8 2.3837 -0.3211 -13.2638 H 1 noname 0.0267 48 H9 7.1381 1.5674 -4.1047 H 1 noname 0.0460 49 H10 7.0417 1.3855 -5.8167 H 1 noname 0.0460 50 H11 2.2965 0.1185 -10.2299 H 1 noname 0.0279 51 H12 2.6123 1.4106 -11.3558 H 1 noname 0.0279 52 H13 9.3546 -3.3625 -5.5283 H 1 noname 0.0432 53 H14 9.5066 -2.2427 -6.9173 H 1 noname 0.0432 54 H15 0.1218 0.0914 -11.2866 H 1 noname 0.0280 55 H16 0.6621 1.2333 -12.5563 H 1 noname 0.0280 56 H17 11.2027 -3.9991 -4.6680 H 1 noname 0.0280 57 H18 12.5018 -3.7134 -3.5411 H 1 noname 0.0280 58 H19 10.9471 -6.3638 -3.8588 H 1 noname 0.0267 59 H20 12.1557 -6.0117 -2.6138 H 1 noname 0.0267 60 H21 4.2681 -1.1464 -11.3010 H 1 noname 0.0432 61 H22 4.6425 0.3188 -12.2027 H 1 noname 0.0432 62 H23 12.6420 -5.9979 -5.6286 H 1 noname 0.0460 63 H24 13.8426 -5.5516 -4.5121 H 1 noname 0.0460 64 H25 9.4513 -4.5727 -2.9900 H 1 noname 0.0279 65 H26 10.6663 -4.1361 -1.7795 H 1 noname 0.0279 66 H27 -0.6269 -1.4429 -13.1131 H 1 noname 0.0460 67 H28 -0.1742 -0.2530 -14.2960 H 1 noname 0.0460 68 H29 7.7165 -4.2522 -7.5526 H 1 noname 0.1309 69 H30 3.7894 -0.1693 -7.0904 H 1 noname 0.0367 70 H31 3.7321 1.3729 -7.9348 H 1 noname 0.0367 71 H32 6.3226 -0.0985 -7.3081 H 1 noname 0.0366 72 H33 6.2117 1.4462 -8.1384 H 1 noname 0.0366 73 H34 11.0307 -4.3447 -6.6639 H 1 noname 0.0366 74 H35 11.1894 -6.0249 -7.2489 H 1 noname 0.0366 75 H36 5.0314 1.4534 -10.0804 H 1 noname 0.1309 76 H37 11.9395 -3.5378 -8.8496 H 1 noname 0.0367 77 H38 12.5481 -5.1792 -9.0473 H 1 noname 0.0367 78 H39 9.2271 -6.8385 -1.9766 H 1 noname 0.0425 79 H40 10.4739 -6.4303 -0.7786 H 1 noname 0.0425 80 H41 4.5165 1.7155 -3.2294 H 1 noname 0.2383 81 H42 8.2806 -6.1627 0.0144 H 1 noname 0.1184 82 H43 7.9202 -5.0995 -1.1803 H 1 noname 0.1184 83 H44 14.1674 -2.7194 -5.1886 H 1 noname 0.2383 84 H45 -2.7065 0.2844 -14.6710 H 1 noname 0.2383 85 H46 -0.7283 2.3524 -11.0989 H 1 noname 0.0325 86 H47 -2.2810 3.1967 -11.3189 H 1 noname 0.0325 87 H48 -1.0896 2.9987 -12.6537 H 1 noname 0.0325 @BOND 1 1 9 1 2 1 80 1 3 2 12 1 4 2 83 1 5 3 33 2 6 4 34 2 7 5 35 2 8 6 13 1 9 6 84 1 10 7 37 2 11 8 38 2 12 9 18 1 13 9 33 1 14 10 21 1 15 10 34 1 16 10 68 1 17 11 25 1 18 11 35 1 19 11 75 1 20 12 26 1 21 12 37 1 22 13 28 1 23 13 38 1 24 14 36 1 25 14 81 1 26 14 82 1 27 15 16 1 28 15 17 1 29 15 40 1 30 15 41 1 31 16 18 1 32 16 42 1 33 16 43 1 34 17 21 1 35 17 44 1 36 17 45 1 37 18 48 1 38 18 49 1 39 19 20 1 40 19 22 1 41 19 46 1 42 19 47 1 43 20 25 1 44 20 50 1 45 20 51 1 46 21 52 1 47 21 53 1 48 22 28 1 49 22 54 1 50 22 55 1 51 23 24 1 52 23 26 1 53 23 56 1 54 23 57 1 55 24 27 1 56 24 58 1 57 24 59 1 58 25 60 1 59 25 61 1 60 26 62 1 61 26 63 1 62 27 36 1 63 27 64 1 64 27 65 1 65 28 66 1 66 28 67 1 67 29 30 1 68 29 33 1 69 29 69 1 70 29 70 1 71 30 35 1 72 30 71 1 73 30 72 1 74 31 32 1 75 31 34 1 76 31 73 1 77 31 74 1 78 32 37 1 79 32 76 1 80 32 77 1 81 36 78 1 82 36 79 1 83 38 39 1 84 39 85 1 85 39 86 1 86 39 87 1 @SUBSTRUCTURE 1 noname 1