@MOLECULE 71300443 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4884 -4.3501 5.7735 O.3 1 noname -0.3327 2 O2 -3.6951 -6.1462 4.3929 O.3 1 noname -0.3436 3 O3 1.3320 -3.3784 7.7550 O.3 1 noname -0.3926 4 O4 -2.3934 -1.8672 4.7918 O.2 1 noname -0.2767 5 O5 -2.7879 -3.4493 1.6612 O.3 1 noname -0.1998 6 O6 -1.1609 -8.1911 12.5620 O.2 1 noname -0.3034 7 O7 -3.1941 -4.5571 -0.2137 O.2 1 noname -0.2516 8 C1 -0.9698 -4.2350 5.7267 C.3 1 noname 0.0122 9 C2 -0.9413 -5.7654 6.0841 C.3 1 noname -0.0268 10 C3 0.2318 -6.1534 7.0271 C.3 1 noname -0.0311 11 C4 -2.3150 -4.2172 4.9098 C.3 1 noname 0.1637 12 C5 -0.0486 -5.3695 8.3767 C.3 1 noname 0.0005 13 C6 -2.3598 -5.6000 4.1757 C.3 1 noname 0.0982 14 C7 -1.2222 -6.5014 4.7588 C.3 1 noname -0.0195 15 C8 -0.9964 -3.3439 7.0358 C.3 1 noname -0.0177 16 C9 0.0230 -3.8130 8.1205 C.3 1 noname 0.0590 17 C10 0.6992 -5.9394 9.6498 C.3 1 noname 0.0127 18 C11 0.2963 -7.7025 7.1771 C.3 1 noname -0.0459 19 C12 0.2351 -3.7598 4.8019 C.3 1 noname -0.0560 20 C13 -2.4876 -2.9469 4.1713 C.2 1 noname 0.1770 21 C14 1.1025 -8.1471 8.4109 C.3 1 noname -0.0304 22 C15 -4.4257 -5.3685 5.3511 C.3 1 noname 0.1645 23 C16 0.5872 -7.4360 9.5952 C.2 1 noname -0.0294 24 C17 2.2099 -5.5231 9.7390 C.3 1 noname -0.0519 25 C18 0.0356 -5.3723 10.8521 C.2 1 noname -0.0395 26 C19 -3.1474 -2.8444 2.9079 C.3 1 noname 0.1180 27 C20 -4.9072 -6.2598 6.5041 C.3 1 noname -0.0107 28 C21 -5.7843 -4.8168 4.8687 C.3 1 noname -0.0107 29 C22 -0.0361 -8.1302 10.5680 C.2 1 noname 0.0214 30 C23 -0.5982 -6.1308 11.7772 C.2 1 noname 0.0163 31 C24 -0.6141 -7.5038 11.6634 C.2 1 noname 0.0640 32 C25 -3.7282 -3.9715 0.7513 C.2 1 noname 0.1450 33 C26 -5.2623 -4.0043 0.8431 C.3 1 noname 0.0479 34 C27 -5.9679 -3.5309 -0.4393 C.3 1 noname -0.0508 35 C28 -5.7303 -5.3930 1.2738 C.3 1 noname -0.0508 36 C29 -6.0330 -3.0845 1.7955 C.3 1 noname -0.0508 37 H1 -1.8355 -6.0235 6.6723 H 1 noname 0.0313 38 H2 1.1782 -5.8242 6.5897 H 1 noname 0.0310 39 H3 -1.1073 -5.5433 8.6209 H 1 noname 0.0344 40 H4 -2.1757 -5.5421 3.0989 H 1 noname 0.0640 41 H5 -1.5504 -7.5364 4.9035 H 1 noname 0.0297 42 H6 -0.3359 -6.5386 4.1071 H 1 noname 0.0297 43 H7 -1.9873 -3.3596 7.5045 H 1 noname 0.0300 44 H8 -0.8073 -2.2884 6.7876 H 1 noname 0.0300 45 H9 -0.2415 -3.2685 9.0329 H 1 noname 0.0603 46 H10 -0.7153 -8.1251 7.2585 H 1 noname 0.0273 47 H11 0.7718 -8.1215 6.2843 H 1 noname 0.0273 48 H12 0.1419 -2.6969 4.5669 H 1 noname 0.0237 49 H13 0.2457 -4.2778 3.8367 H 1 noname 0.0237 50 H14 1.2166 -3.8853 5.2633 H 1 noname 0.0237 51 H15 1.0217 -9.2342 8.4720 H 1 noname 0.0313 52 H16 2.1677 -7.9661 8.2740 H 1 noname 0.0313 53 H17 2.6762 -5.9761 10.6168 H 1 noname 0.0242 54 H18 2.3306 -4.4432 9.8364 H 1 noname 0.0242 55 H19 2.7806 -5.8250 8.8587 H 1 noname 0.0242 56 H20 0.0409 -4.3926 10.9971 H 1 noname 0.0586 57 H21 1.2349 -2.4113 7.6175 H 1 noname 0.2104 58 H22 -4.0203 -3.3744 3.2036 H 1 noname 0.0657 59 H23 -3.4291 -1.8086 2.7182 H 1 noname 0.0657 60 H24 -5.6073 -7.0024 6.1213 H 1 noname 0.0285 61 H25 -5.4038 -5.6456 7.2552 H 1 noname 0.0285 62 H26 -4.0526 -6.7645 6.9546 H 1 noname 0.0285 63 H27 -6.4275 -5.6447 4.5706 H 1 noname 0.0285 64 H28 -6.2587 -4.2611 5.6775 H 1 noname 0.0285 65 H29 -5.6259 -4.1549 4.0172 H 1 noname 0.0285 66 H30 -0.1048 -9.1190 10.5072 H 1 noname 0.0663 67 H31 -1.0495 -5.6865 12.5449 H 1 noname 0.0660 68 H32 -7.1019 -3.2741 1.6981 H 1 noname 0.0241 69 H33 -5.8241 -2.0446 1.5446 H 1 noname 0.0241 70 H34 -5.7212 -3.2804 2.8214 H 1 noname 0.0241 71 H35 -6.8184 -5.4066 1.3361 H 1 noname 0.0241 72 H36 -5.3989 -6.1309 0.5432 H 1 noname 0.0241 73 H37 -5.3075 -5.6325 2.2495 H 1 noname 0.0241 74 H38 -7.0477 -3.5817 -0.2997 H 1 noname 0.0241 75 H39 -5.6785 -4.1728 -1.2713 H 1 noname 0.0241 76 H40 -5.6774 -2.5028 -0.6554 H 1 noname 0.0241 @BOND 1 1 11 1 2 1 22 1 3 2 13 1 4 2 22 1 5 16 3 1 6 3 57 1 7 4 20 2 8 5 26 1 9 5 32 1 10 6 31 2 11 7 32 2 12 8 9 1 13 8 11 1 14 8 15 1 15 8 19 1 16 9 10 1 17 9 14 1 18 9 37 1 19 10 12 1 20 10 18 1 21 10 38 1 22 11 13 1 23 11 20 1 24 12 16 1 25 12 17 1 26 12 39 1 27 13 14 1 28 13 40 1 29 14 41 1 30 14 42 1 31 15 16 1 32 15 43 1 33 15 44 1 34 16 45 1 35 17 23 1 36 17 24 1 37 17 25 1 38 18 21 1 39 18 46 1 40 18 47 1 41 19 48 1 42 19 49 1 43 19 50 1 44 20 26 1 45 21 23 1 46 21 51 1 47 21 52 1 48 22 27 1 49 22 28 1 50 23 29 2 51 24 53 1 52 24 54 1 53 24 55 1 54 25 30 2 55 25 56 1 56 26 58 1 57 26 59 1 58 27 60 1 59 27 61 1 60 27 62 1 61 28 63 1 62 28 64 1 63 28 65 1 64 29 31 1 65 29 66 1 66 30 31 1 67 30 67 1 68 32 33 1 69 33 34 1 70 33 35 1 71 33 36 1 72 34 74 1 73 34 75 1 74 34 76 1 75 35 71 1 76 35 72 1 77 35 73 1 78 36 68 1 79 36 69 1 80 36 70 1 @SUBSTRUCTURE 1 noname 1