@MOLECULE 92215571 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 1.2141 6.0201 -4.3780 O.3 1 noname -0.2076 2 O2 1.2367 7.0658 -0.1497 O.3 1 noname -0.2056 3 O3 1.7723 6.8769 -6.3769 O.2 1 noname -0.2553 4 O4 1.4170 6.5922 2.0376 O.2 1 noname -0.2551 5 N1 2.0975 -0.3391 -6.7505 N.3 1 noname -0.3063 6 C1 -1.4328 4.8759 -3.1370 C.3 1 noname -0.0300 7 C2 -1.3252 3.5797 -3.9696 C.3 1 noname -0.0345 8 C3 -0.0803 5.1943 -2.3836 C.3 1 noname 0.0028 9 C4 -0.7423 2.2912 -3.1592 C.3 1 noname -0.0326 10 C5 0.0022 1.2088 -4.1586 C.3 1 noname -0.0265 11 C6 -1.1126 0.8721 -5.2658 C.3 1 noname -0.0342 12 C7 -0.4218 6.6553 -1.8985 C.3 1 noname -0.0064 13 C8 0.0949 4.1049 -1.2623 C.3 1 noname -0.0444 14 C9 -0.0325 2.6218 -1.7620 C.3 1 noname -0.0490 15 C10 -2.5611 3.1032 -4.7806 C.3 1 noname -0.0496 16 C11 -1.7540 6.1768 -3.9363 C.3 1 noname -0.0491 17 C12 -2.0928 2.0197 -5.7933 C.3 1 noname -0.0496 18 C13 -1.2757 7.3193 -3.0266 C.3 1 noname -0.0470 19 C14 0.5551 -0.1445 -3.5691 C.3 1 noname -0.0458 20 C15 -0.4011 0.2242 -6.4914 C.3 1 noname -0.0342 21 C16 1.2258 5.1236 -3.2467 C.3 1 noname 0.0626 22 C17 1.2919 1.9311 -4.6542 C.3 1 noname -0.0591 23 C18 0.7612 -0.8077 -6.1907 C.3 1 noname 0.0093 24 C19 0.7569 -1.2594 -4.6625 C.3 1 noname -0.0370 25 C20 0.7078 7.6124 -1.3768 C.3 1 noname 0.0679 26 C21 1.8363 8.0899 -2.3487 C.3 1 noname -0.0377 27 C22 2.1305 -0.0418 -8.2302 C.3 1 noname -0.0133 28 C23 3.2612 -1.2231 -6.4224 C.3 1 noname -0.0133 29 C24 1.9858 5.9923 -5.5021 C.2 1 noname 0.1384 30 C25 0.7788 7.1720 1.1381 C.2 1 noname 0.1392 31 C26 2.9123 4.8966 -5.8085 C.3 1 noname 0.0220 32 C27 -0.4030 7.9269 1.5579 C.3 1 noname 0.0220 33 H1 -2.2515 4.7285 -2.4170 H 1 noname 0.0312 34 H2 -0.6668 3.9130 -4.7720 H 1 noname 0.0309 35 H3 -1.6398 1.7550 -2.8119 H 1 noname 0.0311 36 H4 -1.7835 0.0931 -4.8452 H 1 noname 0.0309 37 H5 -1.1241 6.5212 -1.0572 H 1 noname 0.0336 38 H6 -0.6222 4.2778 -0.4596 H 1 noname 0.0273 39 H7 1.0841 4.2078 -0.8004 H 1 noname 0.0273 40 H8 -0.5346 2.0614 -0.9640 H 1 noname 0.0270 41 H9 0.9698 2.1992 -1.7960 H 1 noname 0.0270 42 H10 -3.3257 2.7014 -4.1156 H 1 noname 0.0270 43 H11 -2.9960 3.9405 -5.3356 H 1 noname 0.0270 44 H12 -2.8209 6.2730 -4.1490 H 1 noname 0.0270 45 H13 -1.2163 6.2242 -4.8952 H 1 noname 0.0270 46 H14 -2.9860 1.5429 -6.2100 H 1 noname 0.0270 47 H15 -1.6487 2.5723 -6.6304 H 1 noname 0.0270 48 H16 -2.1224 7.8612 -2.5851 H 1 noname 0.0270 49 H17 -0.7172 8.0266 -3.6432 H 1 noname 0.0270 50 H18 -0.1101 -0.5246 -2.7797 H 1 noname 0.0273 51 H19 1.5292 -0.0109 -3.0586 H 1 noname 0.0273 52 H20 -1.1389 -0.2279 -7.1740 H 1 noname 0.0285 53 H21 0.0182 1.0848 -7.0111 H 1 noname 0.0285 54 H22 1.2855 4.1469 -3.6263 H 1 noname 0.0579 55 H23 2.1356 5.2012 -2.6341 H 1 noname 0.0579 56 H24 1.9492 1.3971 -5.2928 H 1 noname 0.0236 57 H25 0.9226 2.7425 -5.2272 H 1 noname 0.0236 58 H26 1.9353 2.1902 -3.8084 H 1 noname 0.0236 59 H27 0.5301 -1.7105 -6.7591 H 1 noname 0.0467 60 H28 -0.0328 -2.0072 -4.5443 H 1 noname 0.0283 61 H29 1.6613 -1.7963 -4.3894 H 1 noname 0.0283 62 H30 0.1970 8.5404 -1.1134 H 1 noname 0.0609 63 H31 1.3934 8.5581 -3.2462 H 1 noname 0.0257 64 H32 2.4971 7.2780 -2.6482 H 1 noname 0.0257 65 H33 2.4657 8.8331 -1.8388 H 1 noname 0.0257 66 H34 3.1231 0.3379 -8.5005 H 1 noname 0.0394 67 H35 1.4234 0.7167 -8.5851 H 1 noname 0.0394 68 H36 1.9264 -0.9711 -8.7703 H 1 noname 0.0394 69 H37 4.1885 -0.8235 -6.8259 H 1 noname 0.0394 70 H38 3.0848 -2.2112 -6.8449 H 1 noname 0.0394 71 H39 3.4608 -1.3324 -5.3603 H 1 noname 0.0394 72 H40 3.3479 4.9032 -6.8075 H 1 noname 0.0336 73 H41 2.4188 3.9654 -5.7302 H 1 noname 0.0336 74 H42 3.6801 4.8654 -5.0354 H 1 noname 0.0336 75 H43 -1.1167 7.2516 2.0298 H 1 noname 0.0336 76 H44 -0.8646 8.3929 0.6873 H 1 noname 0.0336 77 H45 -0.1077 8.6982 2.2691 H 1 noname 0.0336 @BOND 1 1 21 1 2 1 29 1 3 25 2 1 4 2 30 1 5 3 29 2 6 4 30 2 7 23 5 1 8 5 27 1 9 5 28 1 10 6 7 1 11 6 8 1 12 6 16 1 13 6 33 1 14 7 9 1 15 7 15 1 16 7 34 1 17 8 12 1 18 8 13 1 19 8 21 1 20 9 10 1 21 9 14 1 22 9 35 1 23 10 11 1 24 10 19 1 25 10 22 1 26 11 17 1 27 11 20 1 28 11 36 1 29 12 18 1 30 12 25 1 31 12 37 1 32 13 14 1 33 13 38 1 34 13 39 1 35 14 40 1 36 14 41 1 37 15 17 1 38 15 42 1 39 15 43 1 40 16 18 1 41 16 44 1 42 16 45 1 43 17 46 1 44 17 47 1 45 18 48 1 46 18 49 1 47 19 24 1 48 19 50 1 49 19 51 1 50 20 23 1 51 20 52 1 52 20 53 1 53 21 54 1 54 21 55 1 55 22 56 1 56 22 57 1 57 22 58 1 58 23 24 1 59 23 59 1 60 24 60 1 61 24 61 1 62 25 26 1 63 25 62 1 64 26 63 1 65 26 64 1 66 26 65 1 67 27 66 1 68 27 67 1 69 27 68 1 70 28 69 1 71 28 70 1 72 28 71 1 73 29 31 1 74 30 32 1 75 31 72 1 76 31 73 1 77 31 74 1 78 32 75 1 79 32 76 1 80 32 77 1 @SUBSTRUCTURE 1 noname 1