@MOLECULE 91810520 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4082 -2.6819 -4.3010 O.3 1 noname -0.3327 2 O2 -1.3893 -0.7365 -5.1513 O.3 1 noname -0.3436 3 O3 -0.3517 -3.1204 0.8720 O.3 1 noname -0.3910 4 O4 -1.9022 -4.9445 -3.8714 O.2 1 noname -0.2767 5 O5 -4.7956 -3.6020 -4.1035 O.3 1 noname -0.2023 6 O6 3.1909 -0.6624 -3.2791 O.2 1 noname -0.2974 7 O7 4.7670 1.6628 2.6174 O.2 1 noname -0.3012 8 O8 -6.9700 -3.4749 -3.6343 O.2 1 noname -0.2548 9 N1 1.9164 -1.2956 -1.5394 N.3 1 noname -0.0746 10 C1 -1.4201 -2.4910 -2.0493 C.3 1 noname 0.0123 11 C2 -0.9642 -0.9947 -1.9930 C.3 1 noname -0.0253 12 C3 -0.3412 -0.5354 -0.6321 C.3 1 noname -0.0154 13 C4 1.0298 -1.3359 -0.3600 C.3 1 noname 0.0634 14 C5 -1.6815 -2.5948 -3.6152 C.3 1 noname 0.1637 15 C6 -0.2801 -3.4356 -1.4884 C.3 1 noname -0.0161 16 C7 -2.0336 -0.2236 -2.8129 C.3 1 noname -0.0194 17 C8 -2.1992 -1.1672 -4.0442 C.3 1 noname 0.0982 18 C9 0.5091 -2.8660 -0.2481 C.3 1 noname 0.0745 19 C10 1.8831 -0.7770 0.9087 C.3 1 noname 0.0107 20 C11 -0.1788 0.9989 -0.5983 C.3 1 noname -0.0445 21 C12 -2.7481 -2.7240 -1.2283 C.3 1 noname -0.0560 22 C13 1.7342 0.7110 1.0955 C.2 1 noname -0.0330 23 C14 0.4985 1.4161 0.7196 C.3 1 noname -0.0306 24 C15 3.3986 -1.2519 0.8501 C.3 1 noname -0.0349 25 C16 -2.4101 -3.8171 -4.0864 C.2 1 noname 0.1770 26 C17 -0.3385 -1.6901 -5.3273 C.3 1 noname 0.1645 27 C18 1.5151 -1.4079 2.2837 C.3 1 noname -0.0539 28 C19 4.4926 -0.3275 1.4526 C.3 1 noname 0.0110 29 C20 2.7349 1.4881 1.5989 C.2 1 noname 0.0232 30 C21 -3.6277 -3.8215 -4.9047 C.3 1 noname 0.1180 31 C22 2.6806 -0.3266 -2.1900 C.2 1 noname 0.0383 32 C23 -0.3606 -2.3488 -6.7126 C.3 1 noname -0.0107 33 C24 1.0059 -0.9610 -5.3074 C.3 1 noname -0.0107 34 C25 3.9810 0.9747 1.9183 C.2 1 noname 0.0937 35 C26 3.0207 1.0573 -1.8192 C.3 1 noname 0.0095 36 C27 -6.0900 -3.4628 -4.5197 C.2 1 noname 0.1405 37 C28 -6.5647 -3.2468 -5.9024 C.3 1 noname 0.0220 38 H1 -0.1049 -0.8691 -2.6402 H 1 noname 0.0314 39 H2 -1.0813 -0.7706 0.1548 H 1 noname 0.0326 40 H3 -0.6831 -4.4393 -1.2585 H 1 noname 0.0300 41 H4 0.4593 -3.6448 -2.2582 H 1 noname 0.0300 42 H5 -2.9781 -0.1162 -2.2635 H 1 noname 0.0297 43 H6 -1.7004 0.7721 -3.1175 H 1 noname 0.0297 44 H7 -3.2427 -1.1373 -4.3646 H 1 noname 0.0640 45 H8 1.3615 -3.5343 -0.0909 H 1 noname 0.0620 46 H9 -1.1575 1.4781 -0.6086 H 1 noname 0.0273 47 H10 0.3855 1.3564 -1.4699 H 1 noname 0.0273 48 H11 -3.0340 -3.7740 -1.2902 H 1 noname 0.0237 49 H12 -3.5445 -2.1056 -1.6422 H 1 noname 0.0237 50 H13 -2.5827 -2.4535 -0.1854 H 1 noname 0.0237 51 H14 -0.2212 1.3480 1.5354 H 1 noname 0.0313 52 H15 0.7008 2.4871 0.7094 H 1 noname 0.0313 53 H16 1.9412 -2.1590 -1.9759 H 1 noname 0.1317 54 H17 3.4845 -2.2476 1.2851 H 1 noname 0.0280 55 H18 3.6709 -1.3501 -0.2007 H 1 noname 0.0280 56 H19 2.1385 -0.9696 3.0631 H 1 noname 0.0240 57 H20 0.4659 -1.2116 2.5044 H 1 noname 0.0240 58 H21 1.6833 -2.4842 2.2463 H 1 noname 0.0240 59 H22 -0.6218 -4.0625 0.8691 H 1 noname 0.2105 60 H23 4.9871 -0.8398 2.2779 H 1 noname 0.0350 61 H24 5.3122 -0.1738 0.7506 H 1 noname 0.0350 62 H25 2.5951 2.4603 1.8038 H 1 noname 0.0659 63 H26 -3.7154 -4.7778 -5.4205 H 1 noname 0.0657 64 H27 -3.6109 -2.9991 -5.6198 H 1 noname 0.0657 65 H28 1.0256 -0.2135 -6.1006 H 1 noname 0.0285 66 H29 1.1392 -0.4710 -4.3430 H 1 noname 0.0285 67 H30 1.8109 -1.6789 -5.4646 H 1 noname 0.0285 68 H31 -0.3067 -1.5786 -7.4820 H 1 noname 0.0285 69 H32 -1.2837 -2.9162 -6.8304 H 1 noname 0.0285 70 H33 0.4931 -3.0196 -6.8096 H 1 noname 0.0285 71 H34 2.6569 1.7392 -2.5878 H 1 noname 0.0324 72 H35 2.5541 1.3029 -0.8652 H 1 noname 0.0324 73 H36 4.1027 1.1541 -1.7301 H 1 noname 0.0324 74 H37 -6.2527 -4.0828 -6.5284 H 1 noname 0.0336 75 H38 -7.6524 -3.1762 -5.9063 H 1 noname 0.0336 76 H39 -6.1392 -2.3222 -6.2924 H 1 noname 0.0336 @BOND 1 1 14 1 2 1 26 1 3 2 17 1 4 2 26 1 5 18 3 1 6 3 59 1 7 4 25 2 8 5 30 1 9 5 36 1 10 6 31 2 11 7 34 2 12 8 36 2 13 13 9 1 14 9 31 1 15 9 53 1 16 10 11 1 17 10 14 1 18 10 15 1 19 10 21 1 20 11 12 1 21 11 16 1 22 11 38 1 23 12 13 1 24 12 20 1 25 12 39 1 26 13 18 1 27 13 19 1 28 14 17 1 29 14 25 1 30 15 18 1 31 15 40 1 32 15 41 1 33 16 17 1 34 16 42 1 35 16 43 1 36 17 44 1 37 18 45 1 38 19 22 1 39 19 24 1 40 19 27 1 41 20 23 1 42 20 46 1 43 20 47 1 44 21 48 1 45 21 49 1 46 21 50 1 47 22 23 1 48 22 29 2 49 23 51 1 50 23 52 1 51 24 28 1 52 24 54 1 53 24 55 1 54 25 30 1 55 26 32 1 56 26 33 1 57 27 56 1 58 27 57 1 59 27 58 1 60 28 34 1 61 28 60 1 62 28 61 1 63 29 34 1 64 29 62 1 65 30 63 1 66 30 64 1 67 31 35 1 68 32 68 1 69 32 69 1 70 32 70 1 71 33 65 1 72 33 66 1 73 33 67 1 74 35 71 1 75 35 72 1 76 35 73 1 77 36 37 1 78 37 74 1 79 37 75 1 80 37 76 1 @SUBSTRUCTURE 1 noname 1