@MOLECULE 91618170 76 77 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6305 3.8786 -1.6293 O.3 1 noname -0.3454 2 O2 0.0977 4.9594 0.5832 O.3 1 noname -0.3467 3 O3 -0.4959 1.9368 1.3502 O.3 1 noname -0.3861 4 O4 -3.4388 2.6288 -0.4549 O.3 1 noname -0.2008 5 O5 -5.0803 3.7745 -1.4725 O.2 1 noname -0.2518 6 O6 -4.1444 0.1543 -1.2633 O.3 1 noname -0.3832 7 O7 1.0724 -0.6880 0.4385 O.2 1 noname -0.3003 8 N1 2.5944 3.6871 -0.1893 N.3 1 noname -0.3035 9 C1 1.7335 2.8619 0.7786 C.3 1 noname 0.0425 10 C2 0.2536 2.5895 0.3148 C.3 1 noname 0.1205 11 C3 -1.4687 3.0990 -2.6401 C.3 1 noname 0.0753 12 C4 -0.5418 3.8335 -0.1320 C.3 1 noname 0.1853 13 C5 1.5200 3.5743 2.1727 C.3 1 noname -0.0085 14 C6 -0.9582 1.6443 -3.1997 C.3 1 noname -0.0162 15 C7 0.4529 4.7279 2.0109 C.3 1 noname 0.0597 16 C8 -3.0699 3.3834 -2.7376 C.3 1 noname 0.0689 17 C9 0.4274 1.0529 -2.8023 C.3 1 noname -0.0384 18 C10 0.7014 -0.2513 -1.9271 C.3 1 noname 0.0192 19 C11 -0.8520 1.5298 -4.7494 C.3 1 noname -0.0600 20 C12 0.8209 6.0438 2.7219 C.3 1 noname -0.0385 21 C13 -3.8603 2.5795 -3.8168 C.3 1 noname -0.0506 22 C14 -3.9192 3.2972 -1.5183 C.2 1 noname 0.1445 23 C15 3.9004 4.1243 0.3205 C.3 1 noname -0.0132 24 C16 3.1848 3.0043 -1.3600 C.3 1 noname -0.0132 25 C17 2.2354 -0.4660 -2.1258 C.3 1 noname -0.0552 26 C18 -4.0664 1.7497 0.4855 C.3 1 noname 0.0990 27 C19 0.2282 -0.4584 -0.4750 C.2 1 noname 0.0953 28 C20 -3.5405 0.3366 0.0065 C.3 1 noname 0.1072 29 C21 -1.0888 -0.5473 0.0256 C.2 1 noname 0.0270 30 C22 -3.6447 2.1430 1.9321 C.3 1 noname -0.0258 31 C23 -2.0969 0.2707 -0.3309 C.2 1 noname -0.0256 32 C24 -4.1519 -0.8422 0.7847 C.3 1 noname -0.0298 33 C25 -4.2575 3.4325 2.5074 C.3 1 noname -0.0628 34 H1 2.1697 1.8485 0.9080 H 1 noname 0.0496 35 H2 0.2916 1.9507 -0.5122 H 1 noname 0.0670 36 H3 -1.1766 3.7440 -3.4757 H 1 noname 0.0615 37 H4 -1.5571 3.8542 0.2589 H 1 noname 0.0951 38 H5 1.1833 2.8042 2.8769 H 1 noname 0.0310 39 H6 2.4504 3.9108 2.6436 H 1 noname 0.0310 40 H7 -1.6983 0.8741 -3.0054 H 1 noname 0.0327 41 H8 -0.4343 4.4069 2.5518 H 1 noname 0.0601 42 H9 -3.2121 4.4091 -3.0847 H 1 noname 0.0433 43 H10 1.1142 1.8747 -2.6442 H 1 noname 0.0277 44 H11 0.7780 0.6696 -3.7605 H 1 noname 0.0277 45 H12 0.2764 -1.0841 -2.4937 H 1 noname 0.0383 46 H13 -0.5067 0.5313 -5.0172 H 1 noname 0.0234 47 H14 -1.8309 1.7074 -5.1948 H 1 noname 0.0234 48 H15 -0.1441 2.2708 -5.1208 H 1 noname 0.0234 49 H16 1.0744 5.8365 3.7615 H 1 noname 0.0257 50 H17 -0.0277 6.7269 2.6841 H 1 noname 0.0257 51 H18 1.6764 6.4993 2.2232 H 1 noname 0.0257 52 H19 -4.9131 2.8594 -3.7796 H 1 noname 0.0239 53 H20 -3.7608 1.5121 -3.6199 H 1 noname 0.0239 54 H21 -3.4589 2.8057 -4.8047 H 1 noname 0.0239 55 H22 -0.0722 1.0809 1.5702 H 1 noname 0.2107 56 H23 3.7630 3.7199 -1.9445 H 1 noname 0.0394 57 H24 2.3888 2.5892 -1.9781 H 1 noname 0.0394 58 H25 3.8380 2.2004 -1.0205 H 1 noname 0.0394 59 H26 4.4175 4.6974 -0.4492 H 1 noname 0.0394 60 H27 3.7559 4.7482 1.2025 H 1 noname 0.0394 61 H28 4.4973 3.2519 0.5863 H 1 noname 0.0394 62 H29 2.5546 -1.3455 -1.5666 H 1 noname 0.0238 63 H30 2.4476 -0.6121 -3.1849 H 1 noname 0.0238 64 H31 2.7746 0.4097 -1.7646 H 1 noname 0.0238 65 H32 -5.1653 1.8047 0.4034 H 1 noname 0.0643 66 H33 -1.2592 -1.2338 0.7233 H 1 noname 0.0657 67 H34 -3.8464 1.3119 2.6080 H 1 noname 0.0291 68 H35 -2.5600 2.2500 1.9280 H 1 noname 0.0291 69 H36 -1.7989 1.0144 -0.8843 H 1 noname 0.0608 70 H37 -3.7740 -0.8377 1.8071 H 1 noname 0.0264 71 H38 -5.2375 -0.7446 0.7982 H 1 noname 0.0264 72 H39 -3.8774 -1.7790 0.2999 H 1 noname 0.0264 73 H40 -3.8836 3.5926 3.5186 H 1 noname 0.0231 74 H41 -5.3432 3.3393 2.5318 H 1 noname 0.0231 75 H42 -3.9795 4.2786 1.8790 H 1 noname 0.0231 76 H43 -3.8676 -0.7088 -1.6357 H 1 noname 0.2114 @BOND 1 11 1 1 2 12 1 1 3 2 12 1 4 2 15 1 5 10 3 1 6 3 55 1 7 4 22 1 8 4 26 1 9 5 22 2 10 28 6 1 11 6 76 1 12 7 27 2 13 9 8 1 14 8 23 1 15 8 24 1 16 9 10 1 17 9 13 1 18 9 34 1 19 10 12 1 20 10 35 1 21 11 14 1 22 11 16 1 23 11 36 1 24 12 37 1 25 13 15 1 26 13 38 1 27 13 39 1 28 14 17 1 29 14 19 1 30 14 40 1 31 15 20 1 32 15 41 1 33 16 21 1 34 16 22 1 35 16 42 1 36 17 18 1 37 17 43 1 38 17 44 1 39 18 25 1 40 18 27 1 41 18 45 1 42 19 46 1 43 19 47 1 44 19 48 1 45 20 49 1 46 20 50 1 47 20 51 1 48 21 52 1 49 21 53 1 50 21 54 1 51 23 59 1 52 23 60 1 53 23 61 1 54 24 56 1 55 24 57 1 56 24 58 1 57 25 62 1 58 25 63 1 59 25 64 1 60 26 28 1 61 26 30 1 62 26 65 1 63 27 29 1 64 28 31 1 65 28 32 1 66 29 31 2 67 29 66 1 68 30 33 1 69 30 67 1 70 30 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 32 72 1 75 33 73 1 76 33 74 1 77 33 75 1 @SUBSTRUCTURE 1 noname 1