@MOLECULE 71750760 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 3.2000 3.0306 -4.6860 O.2 1 noname -0.2873 2 O2 2.1313 -1.3609 -1.9726 O.2 1 noname -0.2881 3 O3 3.4343 5.3254 -3.5129 O.3 1 noname -0.2022 4 O4 -1.0593 1.0383 -9.2805 O.3 1 noname -0.2671 5 O5 -2.9425 0.8918 -7.2750 O.3 1 noname -0.2670 6 O6 2.0903 5.2519 -1.5908 O.2 1 noname -0.2476 7 N1 1.9284 0.0911 -3.6948 N.3 1 noname -0.0527 8 N2 3.2159 2.1435 -2.5116 N.3 1 noname -0.0469 9 C1 2.9258 0.6886 -4.5401 C.3 1 noname 0.0953 10 C2 2.9712 0.9126 -1.6880 C.3 1 noname 0.0890 11 C3 2.5941 0.6100 -6.0569 C.3 1 noname -0.0028 12 C4 3.1246 2.0470 -3.9301 C.2 1 noname 0.0581 13 C5 0.5132 0.1411 -3.9459 C.3 1 noname 0.0322 14 C6 2.3180 -0.2078 -2.4424 C.2 1 noname 0.0555 15 C7 3.6692 3.3872 -1.8569 C.3 1 noname 0.1041 16 C8 1.1383 0.6483 -6.3531 C.2 1 noname -0.0473 17 C9 0.1424 0.4906 -5.3278 C.2 1 noname -0.0455 18 C10 5.2190 3.3645 -1.9005 C.3 1 noname -0.0234 19 C11 2.0094 1.1326 -0.4893 C.3 1 noname -0.0405 20 C12 0.7372 0.8240 -7.7106 C.2 1 noname -0.0147 21 C13 -1.2501 0.5945 -5.6052 C.2 1 noname -0.0122 22 C14 2.9866 4.7255 -2.2851 C.2 1 noname 0.1492 23 C15 6.0077 4.3394 -0.9893 C.3 1 noname -0.0258 24 C16 -0.6553 0.8867 -8.0013 C.2 1 noname 0.0273 25 C17 -1.6328 0.7921 -6.9632 C.2 1 noname 0.0281 26 C18 7.4959 4.2597 -1.0105 C.2 1 noname -0.0549 27 C19 8.1635 5.3618 -0.3695 C.2 1 noname -0.0572 28 C20 8.2733 3.1888 -1.5967 C.2 1 noname -0.0572 29 C21 3.3892 6.7358 -3.6718 C.3 1 noname 0.0536 30 C22 -1.2299 -0.2388 -9.8775 C.3 1 noname 0.0424 31 C23 -3.3428 2.2525 -7.2080 C.3 1 noname 0.0424 32 C24 9.5910 5.4030 -0.3064 C.2 1 noname -0.0605 33 C25 9.7029 3.2231 -1.5356 C.2 1 noname -0.0605 34 C26 4.8015 7.2655 -3.9282 C.3 1 noname -0.0409 35 C27 10.3372 4.3297 -0.8885 C.2 1 noname -0.0616 36 H1 3.8714 0.1304 -4.4582 H 1 noname 0.0572 37 H2 3.9349 0.5655 -1.2951 H 1 noname 0.0566 38 H3 3.0266 -0.2981 -6.4769 H 1 noname 0.0337 39 H4 3.1071 1.3922 -6.6165 H 1 noname 0.0337 40 H5 0.0630 -0.8152 -3.6797 H 1 noname 0.0486 41 H6 0.0099 0.7892 -3.2285 H 1 noname 0.0486 42 H7 3.3948 3.3482 -0.7943 H 1 noname 0.0581 43 H8 5.5552 3.4782 -2.9311 H 1 noname 0.0291 44 H9 5.5398 2.3668 -1.6008 H 1 noname 0.0291 45 H10 1.8856 0.1958 0.0540 H 1 noname 0.0251 46 H11 1.0406 1.4697 -0.8579 H 1 noname 0.0251 47 H12 2.4268 1.8870 0.1777 H 1 noname 0.0251 48 H13 1.4306 0.9027 -8.4546 H 1 noname 0.0654 49 H14 -1.9455 0.5301 -4.8618 H 1 noname 0.0654 50 H15 5.6533 4.2444 0.0371 H 1 noname 0.0316 51 H16 5.7416 5.3666 -1.2386 H 1 noname 0.0316 52 H17 7.6154 6.1173 0.0418 H 1 noname 0.0625 53 H18 7.8017 2.4086 -2.0542 H 1 noname 0.0625 54 H19 2.7483 6.9859 -4.5172 H 1 noname 0.0570 55 H20 2.9894 7.1909 -2.7656 H 1 noname 0.0570 56 H21 -1.5561 -0.1164 -10.9103 H 1 noname 0.0535 57 H22 -1.9813 -0.8014 -9.3234 H 1 noname 0.0535 58 H23 -0.2833 -0.7788 -9.8570 H 1 noname 0.0535 59 H24 -4.4002 2.3330 -7.4597 H 1 noname 0.0535 60 H25 -3.1798 2.6299 -6.1984 H 1 noname 0.0535 61 H26 -2.7555 2.8392 -7.9143 H 1 noname 0.0535 62 H27 10.0687 6.1830 0.1451 H 1 noname 0.0622 63 H28 10.2587 2.4726 -1.9457 H 1 noname 0.0622 64 H29 4.7669 8.3481 -4.0501 H 1 noname 0.0254 65 H30 5.2013 6.8104 -4.8343 H 1 noname 0.0254 66 H31 5.4424 7.0154 -3.0827 H 1 noname 0.0254 67 H32 11.3558 4.3546 -0.8403 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 14 2 3 3 22 1 4 3 29 1 5 4 24 1 6 4 30 1 7 5 25 1 8 5 31 1 9 6 22 2 10 7 9 1 11 7 13 1 12 7 14 1 13 8 10 1 14 8 12 1 15 8 15 1 16 9 11 1 17 9 12 1 18 9 36 1 19 10 14 1 20 10 19 1 21 10 37 1 22 11 16 1 23 11 38 1 24 11 39 1 25 13 17 1 26 13 40 1 27 13 41 1 28 15 18 1 29 15 22 1 30 15 42 1 31 16 17 1 32 16 20 2 33 17 21 2 34 18 23 1 35 18 43 1 36 18 44 1 37 19 45 1 38 19 46 1 39 19 47 1 40 20 24 1 41 20 48 1 42 21 25 1 43 21 49 1 44 23 26 1 45 23 50 1 46 23 51 1 47 24 25 2 48 26 27 2 49 26 28 1 50 27 32 1 51 27 52 1 52 28 33 2 53 28 53 1 54 29 34 1 55 29 54 1 56 29 55 1 57 30 56 1 58 30 57 1 59 30 58 1 60 31 59 1 61 31 60 1 62 31 61 1 63 32 35 2 64 32 62 1 65 33 35 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1