@MOLECULE 76958638 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0113 -0.8897 -0.3126 O.3 1 noname -0.1999 2 O2 -3.5634 -2.2452 -4.5110 O.2 1 noname -0.2938 3 O3 -1.1150 -2.1270 -2.1057 O.2 1 noname -0.2490 4 N1 -5.3760 1.5200 -3.5635 N.3 1 noname -0.3032 5 C1 -3.5189 -1.5906 -2.1266 C.3 1 noname 0.1157 6 C2 -3.6577 -0.1886 -2.7451 C.3 1 noname -0.0182 7 C3 -4.5519 -1.9711 -0.9706 C.3 1 noname -0.0310 8 C4 -5.1373 0.1779 -3.0582 C.3 1 noname -0.0003 9 C5 -4.5927 -3.4721 -0.5815 C.3 1 noname -0.0514 10 C6 -3.5793 -2.6144 -3.3169 C.2 1 noname 0.1441 11 C7 -4.7774 -4.3401 -1.8586 C.3 1 noname -0.0463 12 C8 -3.6601 -4.1135 -2.9183 C.3 1 noname 0.0072 13 C9 -6.7999 1.3291 -3.9145 C.3 1 noname -0.0018 14 C10 -5.1910 2.4883 -2.4527 C.3 1 noname -0.0018 15 C11 -2.0929 -1.5831 -1.5487 C.2 1 noname 0.1483 16 C12 -7.3345 2.3898 -4.8905 C.3 1 noname -0.0404 17 C13 -5.2601 3.9909 -2.8019 C.3 1 noname -0.0404 18 C14 -6.7109 4.4012 -3.0680 C.3 1 noname -0.0520 19 C15 -7.5286 3.7901 -4.2596 C.3 1 noname -0.0520 20 C16 -0.7619 -1.3071 0.2019 C.3 1 noname 0.0815 21 C17 -0.3397 -0.2826 1.1381 C.2 1 noname -0.0434 22 C18 -0.8152 -0.3064 2.4945 C.2 1 noname -0.0497 23 C19 0.5097 0.7598 0.6395 C.2 1 noname -0.0497 24 C20 -0.4363 0.7516 3.3708 C.2 1 noname -0.0585 25 C21 0.8866 1.8185 1.5159 C.2 1 noname -0.0585 26 C22 0.4057 1.7990 2.8662 C.2 1 noname -0.0611 27 H1 -3.2360 0.5518 -2.0654 H 1 noname 0.0295 28 H2 -3.0519 -0.1136 -3.6481 H 1 noname 0.0295 29 H3 -5.5517 -1.6419 -1.2539 H 1 noname 0.0282 30 H4 -4.3273 -1.3792 -0.0833 H 1 noname 0.0282 31 H5 -5.7488 0.0093 -2.1718 H 1 noname 0.0431 32 H6 -5.4960 -0.5399 -3.7960 H 1 noname 0.0431 33 H7 -5.4243 -3.6481 0.1008 H 1 noname 0.0267 34 H8 -3.6272 -3.7271 -0.1448 H 1 noname 0.0267 35 H9 -5.7493 -4.1283 -2.3044 H 1 noname 0.0271 36 H10 -4.7877 -5.3934 -1.5783 H 1 noname 0.0271 37 H11 -3.8714 -4.7139 -3.8032 H 1 noname 0.0346 38 H12 -2.7272 -4.3786 -2.4208 H 1 noname 0.0346 39 H13 -7.4020 1.3350 -3.0059 H 1 noname 0.0430 40 H14 -6.8695 0.3560 -4.4007 H 1 noname 0.0430 41 H15 -5.9014 2.2674 -1.6560 H 1 noname 0.0430 42 H16 -4.1827 2.3026 -2.0826 H 1 noname 0.0430 43 H17 -8.2784 2.0491 -5.3161 H 1 noname 0.0279 44 H18 -6.6058 2.4545 -5.6986 H 1 noname 0.0279 45 H19 -4.8636 4.5754 -1.9717 H 1 noname 0.0279 46 H20 -4.6407 4.1515 -3.6843 H 1 noname 0.0279 47 H21 -7.2883 4.3122 -2.1478 H 1 noname 0.0267 48 H22 -6.6920 5.4705 -3.2787 H 1 noname 0.0267 49 H23 -8.5915 3.9739 -4.1030 H 1 noname 0.0267 50 H24 -7.2791 4.4364 -5.1012 H 1 noname 0.0267 51 H25 -0.8839 -2.2532 0.7293 H 1 noname 0.0624 52 H26 -0.0881 -1.3942 -0.6503 H 1 noname 0.0624 53 H27 -1.4120 -1.0655 2.8232 H 1 noname 0.0626 54 H28 0.8384 0.7438 -0.3260 H 1 noname 0.0626 55 H29 -0.7575 0.7644 4.3388 H 1 noname 0.0622 56 H30 1.4869 2.5755 1.1887 H 1 noname 0.0622 57 H31 0.6721 2.5587 3.4926 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 20 1 3 2 10 2 4 3 15 2 5 4 8 1 6 4 13 1 7 4 14 1 8 5 6 1 9 5 7 1 10 5 10 1 11 5 15 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 31 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 12 1 24 11 12 1 25 11 35 1 26 11 36 1 27 12 37 1 28 12 38 1 29 13 16 1 30 13 39 1 31 13 40 1 32 14 17 1 33 14 41 1 34 14 42 1 35 16 19 1 36 16 43 1 37 16 44 1 38 17 18 1 39 17 45 1 40 17 46 1 41 18 19 1 42 18 47 1 43 18 48 1 44 19 49 1 45 19 50 1 46 20 21 1 47 20 51 1 48 20 52 1 49 21 22 2 50 21 23 1 51 22 24 1 52 22 53 1 53 23 25 2 54 23 54 1 55 24 26 2 56 24 55 1 57 25 26 1 58 25 56 1 59 26 57 1 @SUBSTRUCTURE 1 noname 1