@MOLECULE 71315438 62 62 1 SMALL USER_CHARGES @ATOM 1 O1 5.2514 -2.8492 2.3312 O.3 1 noname -0.3897 2 O2 1.0814 -3.5673 -5.6942 O.2 1 noname -0.2988 3 O3 10.2512 -8.5065 -5.0994 O.3 1 noname -0.2096 4 O4 8.2936 -9.4844 -4.5665 O.2 1 noname -0.2545 5 C1 4.6920 -2.4323 1.0944 C.3 1 noname 0.0655 6 C2 4.7032 -0.9042 1.0188 C.3 1 noname -0.0241 7 C3 1.8081 -3.7558 -3.4073 C.2 1 noname 0.0348 8 C4 1.7330 -3.0325 -2.2875 C.2 1 noname -0.0266 9 C5 3.2516 -2.9375 0.9900 C.3 1 noname -0.0059 10 C6 2.4604 -5.0265 -3.4770 C.3 1 noname -0.0241 11 C7 1.0371 -1.8027 -2.4556 C.3 1 noname -0.0202 12 C8 3.9325 -4.8247 -3.8416 C.3 1 noname -0.0491 13 C9 0.6456 -1.8288 -3.9337 C.3 1 noname 0.0145 14 C10 3.8768 -0.3305 2.1715 C.3 1 noname -0.0508 15 C11 1.1782 -3.1424 -4.5226 C.2 1 noname 0.1004 16 C12 4.6305 -6.1842 -3.9161 C.3 1 noname -0.0529 17 C13 5.5184 -3.0060 -0.0584 C.3 1 noname -0.0358 18 C14 2.2569 -3.4230 -1.1291 C.2 1 noname -0.0585 19 C15 2.6882 -2.5177 -0.2555 C.2 1 noname -0.0732 20 C16 6.1026 -5.9825 -4.2808 C.3 1 noname -0.0528 21 C17 3.8880 1.1976 2.0960 C.3 1 noname -0.0560 22 C18 6.8005 -7.3420 -4.3553 C.3 1 noname -0.0439 23 C19 3.0616 1.7713 3.2487 C.3 1 noname -0.0654 24 C20 8.2727 -7.1402 -4.7200 C.3 1 noname 0.0337 25 C21 8.9387 -8.4375 -4.7911 C.2 1 noname 0.1390 26 C22 10.7623 -9.6444 -5.7778 C.3 1 noname 0.0453 27 H1 4.2738 -0.5842 0.0695 H 1 noname 0.0296 28 H2 5.7294 -0.5443 1.0932 H 1 noname 0.0296 29 H3 2.6628 -2.5288 1.8112 H 1 noname 0.0339 30 H4 3.2436 -4.0261 1.0438 H 1 noname 0.0339 31 H5 1.9786 -5.6410 -4.2374 H 1 noname 0.0317 32 H6 2.3906 -5.5242 -2.5098 H 1 noname 0.0317 33 H7 0.1368 -1.8078 -1.8411 H 1 noname 0.0320 34 H8 1.6854 -0.9775 -2.1612 H 1 noname 0.0320 35 H9 4.0023 -4.3270 -4.8088 H 1 noname 0.0270 36 H10 4.4143 -4.2102 -3.0812 H 1 noname 0.0270 37 H11 -0.4406 -1.8048 -4.0223 H 1 noname 0.0353 38 H12 1.0587 -1.0016 -4.5109 H 1 noname 0.0353 39 H13 2.8506 -0.6904 2.0972 H 1 noname 0.0267 40 H14 4.3062 -0.6505 3.1209 H 1 noname 0.0267 41 H15 4.1487 -6.7988 -4.6766 H 1 noname 0.0267 42 H16 4.5607 -6.6820 -2.9489 H 1 noname 0.0267 43 H17 5.0890 -2.6860 -1.0077 H 1 noname 0.0260 44 H18 5.5104 -4.0946 -0.0045 H 1 noname 0.0260 45 H19 6.5446 -2.6461 0.0160 H 1 noname 0.0260 46 H20 2.3258 -4.3876 -0.9171 H 1 noname 0.0622 47 H21 2.6193 -1.5531 -0.4675 H 1 noname 0.0577 48 H22 6.1724 -5.4847 -5.2480 H 1 noname 0.0267 49 H23 6.5844 -5.3679 -3.5203 H 1 noname 0.0267 50 H24 3.4586 1.5176 1.1466 H 1 noname 0.0264 51 H25 4.9142 1.5575 2.1704 H 1 noname 0.0264 52 H26 6.3188 -7.9565 -5.1158 H 1 noname 0.0272 53 H27 6.7307 -7.8397 -3.3881 H 1 noname 0.0272 54 H28 5.2442 -3.8280 2.3795 H 1 noname 0.2108 55 H29 3.0696 2.8599 3.1949 H 1 noname 0.0230 56 H30 2.0354 1.4114 3.1744 H 1 noname 0.0230 57 H31 3.4909 1.4513 4.1981 H 1 noname 0.0230 58 H32 8.3425 -6.6425 -5.6872 H 1 noname 0.0372 59 H33 8.7544 -6.5257 -3.9595 H 1 noname 0.0372 60 H34 11.8332 -9.5207 -5.9390 H 1 noname 0.0536 61 H35 10.2600 -9.7501 -6.7394 H 1 noname 0.0536 62 H36 10.5860 -10.5359 -5.1759 H 1 noname 0.0536 @BOND 1 1 5 1 2 1 54 1 3 2 15 2 4 3 25 1 5 3 26 1 6 4 25 2 7 5 6 1 8 5 9 1 9 5 17 1 10 6 14 1 11 6 27 1 12 6 28 1 13 7 8 2 14 7 10 1 15 7 15 1 16 8 11 1 17 8 18 1 18 9 19 1 19 9 29 1 20 9 30 1 21 10 12 1 22 10 31 1 23 10 32 1 24 11 13 1 25 11 33 1 26 11 34 1 27 12 16 1 28 12 35 1 29 12 36 1 30 13 15 1 31 13 37 1 32 13 38 1 33 14 21 1 34 14 39 1 35 14 40 1 36 16 20 1 37 16 41 1 38 16 42 1 39 17 43 1 40 17 44 1 41 17 45 1 42 18 19 2 43 18 46 1 44 19 47 1 45 20 22 1 46 20 48 1 47 20 49 1 48 21 23 1 49 21 50 1 50 21 51 1 51 22 24 1 52 22 52 1 53 22 53 1 54 23 55 1 55 23 56 1 56 23 57 1 57 24 25 1 58 24 58 1 59 24 59 1 60 26 60 1 61 26 61 1 62 26 62 1 @SUBSTRUCTURE 1 noname 1