@MOLECULE 90479008 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7304 8.2027 -0.2903 O.3 1 noname -0.2793 2 O2 -1.0434 5.6806 -4.9920 O.3 1 noname -0.2761 3 O3 0.7420 5.5205 -5.2219 O.3 1 noname -0.2722 4 O4 -5.2431 7.4214 -1.0429 O.2 1 noname -0.2883 5 O5 -3.8087 5.3070 -5.4875 O.2 1 noname -0.2890 6 O6 -6.6703 9.4952 -2.1955 O.3 1 noname -0.2697 7 O7 -4.9982 7.3285 -7.0895 O.3 1 noname -0.2779 8 O8 2.7313 4.1711 -6.1322 O.3 1 noname -0.2171 9 O9 -7.9798 10.1667 -4.5632 O.3 1 noname -0.2627 10 O10 4.6472 5.2752 -5.7048 O.2 1 noname -0.2568 11 O11 5.9878 3.4299 -3.4760 O.2 1 noname -0.2997 12 C1 -0.9585 7.3202 -1.6585 C.2 1 noname 0.0203 13 C2 -0.4790 6.6635 -2.8563 C.2 1 noname 0.0175 14 C3 -0.0946 7.7769 -0.5507 C.3 1 noname 0.0268 15 C4 1.3867 7.3516 -0.6165 C.3 1 noname 0.0201 16 C5 0.9493 6.4191 -2.9850 C.2 1 noname 0.0003 17 C6 1.8427 6.7480 -1.8897 C.2 1 noname -0.0064 18 C7 -2.3226 7.5793 -1.4162 C.2 1 noname 0.0303 19 C8 -1.4444 6.2804 -3.8510 C.2 1 noname 0.0440 20 C9 -3.2390 7.1628 -2.3929 C.2 1 noname 0.0515 21 C10 -2.8177 6.5366 -3.6253 C.2 1 noname 0.0464 22 C11 1.5293 5.8312 -4.1702 C.2 1 noname 0.0627 23 C12 3.2447 6.4926 -1.9494 C.2 1 noname -0.0490 24 C13 3.7671 5.9042 -3.1346 C.2 1 noname 0.0117 25 C14 2.9237 5.5795 -4.2320 C.2 1 noname 0.0213 26 C15 -4.6578 7.5010 -2.1446 C.2 1 noname 0.1025 27 C16 -3.8301 6.2754 -4.6975 C.2 1 noname 0.0960 28 C17 -5.2707 7.9498 -3.4169 C.2 1 noname 0.0625 29 C18 -4.8714 7.3502 -4.6794 C.2 1 noname 0.0398 30 C19 5.1979 5.6282 -3.2257 C.3 1 noname 0.0363 31 C20 -6.3047 8.9323 -3.3668 C.2 1 noname 0.0571 32 C21 -5.4407 7.8020 -5.9052 C.2 1 noname 0.0427 33 C22 3.4707 5.0102 -5.3761 C.2 1 noname 0.0943 34 C23 -6.9421 9.3037 -4.5899 C.2 1 noname 0.0593 35 C24 -6.4954 8.7724 -5.8496 C.2 1 noname 0.0308 36 C25 5.4668 4.2831 -2.7256 C.2 1 noname 0.0956 37 C26 5.1506 3.9586 -1.4433 C.2 1 noname 0.0238 38 C27 -9.1936 9.4433 -4.4224 C.3 1 noname 0.0424 39 C28 4.8189 2.7077 -1.1364 C.2 1 noname -0.0392 40 C29 4.5096 2.3903 0.1176 C.2 1 noname -0.0672 41 C30 4.1778 1.1394 0.4244 C.2 1 noname -0.0795 42 C31 3.8453 0.7981 1.7727 C.3 1 noname -0.0467 43 H1 -0.5226 7.4569 0.3994 H 1 noname 0.0320 44 H2 -0.1709 8.8642 -0.5500 H 1 noname 0.0320 45 H3 1.6067 6.6723 0.2070 H 1 noname 0.0319 46 H4 2.0327 8.1960 -0.3759 H 1 noname 0.0319 47 H5 3.8547 6.7250 -1.1656 H 1 noname 0.0629 48 H6 5.5161 5.6995 -4.2657 H 1 noname 0.0400 49 H7 5.7469 6.3550 -2.6270 H 1 noname 0.0400 50 H8 -3.5487 8.7091 -0.4754 H 1 noname 0.2182 51 H9 -1.6627 5.9092 -5.7163 H 1 noname 0.2182 52 H10 1.0388 6.0201 -6.0111 H 1 noname 0.2182 53 H11 -6.9341 9.0896 -6.7140 H 1 noname 0.0678 54 H12 -7.3892 10.1421 -2.3543 H 1 noname 0.2183 55 H13 -5.5017 7.7484 -7.8179 H 1 noname 0.2182 56 H14 5.1674 4.6534 -0.7383 H 1 noname 0.0659 57 H15 3.1676 3.4538 -6.6377 H 1 noname 0.2216 58 H16 -10.0315 10.1401 -4.4008 H 1 noname 0.0535 59 H17 -9.3099 8.7613 -5.2647 H 1 noname 0.0535 60 H18 -9.1712 8.8732 -3.4937 H 1 noname 0.0535 61 H19 4.8021 2.0129 -1.8414 H 1 noname 0.0623 62 H20 4.5264 3.0851 0.8226 H 1 noname 0.0619 63 H21 4.1611 0.4446 -0.2806 H 1 noname 0.0572 64 H22 2.8271 0.4107 1.8089 H 1 noname 0.0273 65 H23 3.9189 1.6858 2.4009 H 1 noname 0.0273 66 H24 4.5365 0.0376 2.1360 H 1 noname 0.0273 @BOND 1 1 18 1 2 1 50 1 3 2 19 1 4 2 51 1 5 3 22 1 6 3 52 1 7 4 26 2 8 5 27 2 9 6 31 1 10 6 54 1 11 7 32 1 12 7 55 1 13 8 33 1 14 8 57 1 15 9 34 1 16 9 38 1 17 10 33 2 18 11 36 2 19 12 13 2 20 12 14 1 21 12 18 1 22 13 16 1 23 13 19 1 24 14 15 1 25 14 43 1 26 14 44 1 27 15 17 1 28 15 45 1 29 15 46 1 30 16 17 1 31 16 22 2 32 17 23 2 33 18 20 2 34 19 21 2 35 20 21 1 36 20 26 1 37 21 27 1 38 22 25 1 39 23 24 1 40 23 47 1 41 24 25 2 42 24 30 1 43 25 33 1 44 26 28 1 45 27 29 1 46 28 29 2 47 28 31 1 48 29 32 1 49 30 36 1 50 30 48 1 51 30 49 1 52 31 34 2 53 32 35 2 54 34 35 1 55 35 53 1 56 36 37 1 57 37 39 2 58 37 56 1 59 38 58 1 60 38 59 1 61 38 60 1 62 39 40 1 63 39 61 1 64 40 41 2 65 40 62 1 66 41 42 1 67 41 63 1 68 42 64 1 69 42 65 1 70 42 66 1 @SUBSTRUCTURE 1 noname 1