@MOLECULE 58519874 70 69 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0881 2.3797 -0.0225 O.3 1 noname -0.2051 2 O2 -2.7638 3.9956 0.8260 O.2 1 noname -0.2540 3 O3 -7.7106 2.7084 0.2610 O.3 1 noname -0.3881 4 O4 -7.3938 1.9869 -2.5533 O.3 1 noname -0.1969 5 O5 -5.9267 2.1349 -5.7048 O.3 1 noname -0.3828 6 O6 -8.4050 1.7248 -4.4607 O.2 1 noname -0.2434 7 C1 5.5576 1.2282 2.2704 C.3 1 noname -0.0533 8 C2 6.7567 1.9432 2.9016 C.3 1 noname -0.0533 9 C3 4.3545 2.1755 2.2705 C.3 1 noname -0.0533 10 C4 7.9627 0.9968 2.9027 C.3 1 noname -0.0533 11 C5 3.1590 1.4574 1.6392 C.3 1 noname -0.0533 12 C6 9.1638 1.7111 3.5343 C.3 1 noname -0.0533 13 C7 1.9563 2.4048 1.6394 C.3 1 noname -0.0533 14 C8 10.3721 0.7657 3.5364 C.3 1 noname -0.0533 15 C9 11.5761 1.4792 4.1686 C.3 1 noname -0.0533 16 C10 0.7637 1.6792 1.0046 C.3 1 noname -0.0528 17 C11 12.7898 0.5377 4.1739 C.3 1 noname -0.0535 18 C12 -0.4324 2.6314 1.0011 C.3 1 noname -0.0439 19 C13 14.0073 1.2410 4.8062 C.3 1 noname -0.0561 20 C14 -1.6350 1.9409 0.3547 C.3 1 noname 0.0337 21 C15 15.2214 0.2974 4.8108 C.3 1 noname -0.0654 22 C16 -2.8437 2.8262 0.3769 C.2 1 noname 0.1406 23 C17 -5.3068 2.9107 0.4771 C.3 1 noname 0.0847 24 C18 -6.4894 2.1771 -0.2040 C.3 1 noname 0.1020 25 C19 -6.3979 2.5103 -1.7101 C.3 1 noname 0.0848 26 C20 -7.4275 2.2392 -3.8961 C.2 1 noname 0.1556 27 C21 -6.4927 3.0323 -4.7635 C.3 1 noname 0.1368 28 C22 -5.2689 3.8253 -4.2349 C.3 1 noname -0.0292 29 H1 5.3190 0.3259 2.8431 H 1 noname 0.0266 30 H2 5.7982 0.9348 1.2432 H 1 noname 0.0266 31 H3 6.5148 2.2369 3.9284 H 1 noname 0.0266 32 H4 6.9940 2.8457 2.3286 H 1 noname 0.0266 33 H5 4.1096 2.4686 3.2966 H 1 noname 0.0266 34 H6 4.5889 3.0776 1.6961 H 1 noname 0.0266 35 H7 7.7248 0.0943 3.4755 H 1 noname 0.0266 36 H8 8.2040 0.7031 1.8758 H 1 noname 0.0266 37 H9 2.9159 0.5564 2.2121 H 1 noname 0.0266 38 H10 3.3957 1.1659 0.6105 H 1 noname 0.0266 39 H11 8.9210 2.0052 4.5608 H 1 noname 0.0266 40 H12 9.4001 2.6139 2.9613 H 1 noname 0.0266 41 H13 1.7093 2.6992 2.6668 H 1 noname 0.0266 42 H14 2.1898 3.3091 1.0642 H 1 noname 0.0266 43 H15 10.1320 -0.1370 4.1080 H 1 noname 0.0266 44 H16 10.6110 0.4715 2.5090 H 1 noname 0.0266 45 H17 11.3300 1.7737 5.1937 H 1 noname 0.0266 46 H18 11.8088 2.3820 3.5951 H 1 noname 0.0266 47 H19 0.5220 0.7777 1.5821 H 1 noname 0.0267 48 H20 1.0060 1.3876 -0.0247 H 1 noname 0.0267 49 H21 12.5443 -0.3653 4.7418 H 1 noname 0.0266 50 H22 13.0223 0.2420 3.1459 H 1 noname 0.0266 51 H23 -0.6655 2.9157 2.0358 H 1 noname 0.0272 52 H24 -0.1764 3.5338 0.4355 H 1 noname 0.0272 53 H25 13.7711 1.5375 5.8325 H 1 noname 0.0264 54 H26 14.2487 2.1443 4.2380 H 1 noname 0.0264 55 H27 -1.8804 1.0454 0.9287 H 1 noname 0.0372 56 H28 -1.4040 1.6364 -0.6667 H 1 noname 0.0372 57 H29 16.0756 0.8030 5.2590 H 1 noname 0.0230 58 H30 14.9949 -0.6013 5.3891 H 1 noname 0.0230 59 H31 15.4745 0.0079 3.7882 H 1 noname 0.0230 60 H32 -5.2928 2.7347 1.5485 H 1 noname 0.0601 61 H33 -5.3120 4.0004 0.2961 H 1 noname 0.0601 62 H34 -6.4384 1.1066 -0.0288 H 1 noname 0.0649 63 H35 -6.4533 3.5809 -1.7986 H 1 noname 0.0601 64 H36 -5.4732 2.1355 -2.0808 H 1 noname 0.0601 65 H37 -7.6968 2.5813 1.2303 H 1 noname 0.2106 66 H38 -7.1013 3.7663 -5.2943 H 1 noname 0.0707 67 H39 -5.5315 4.6089 -3.5066 H 1 noname 0.0262 68 H40 -4.7360 4.2729 -5.0738 H 1 noname 0.0262 69 H41 -4.6096 3.1247 -3.7226 H 1 noname 0.0262 70 H42 -6.6401 1.7347 -6.2444 H 1 noname 0.2111 @BOND 1 1 22 1 2 1 23 1 3 2 22 2 4 3 24 1 5 3 65 1 6 4 25 1 7 4 26 1 8 5 27 1 9 5 70 1 10 6 26 2 11 7 8 1 12 7 9 1 13 7 29 1 14 7 30 1 15 8 10 1 16 8 31 1 17 8 32 1 18 9 11 1 19 9 33 1 20 9 34 1 21 10 12 1 22 10 35 1 23 10 36 1 24 11 13 1 25 11 37 1 26 11 38 1 27 12 14 1 28 12 39 1 29 12 40 1 30 13 16 1 31 13 41 1 32 13 42 1 33 14 15 1 34 14 43 1 35 14 44 1 36 15 17 1 37 15 45 1 38 15 46 1 39 16 18 1 40 16 47 1 41 16 48 1 42 17 19 1 43 17 49 1 44 17 50 1 45 18 20 1 46 18 51 1 47 18 52 1 48 19 21 1 49 19 53 1 50 19 54 1 51 20 22 1 52 20 55 1 53 20 56 1 54 21 57 1 55 21 58 1 56 21 59 1 57 23 24 1 58 23 60 1 59 23 61 1 60 24 25 1 61 24 62 1 62 25 63 1 63 25 64 1 64 26 27 1 65 27 28 1 66 27 66 1 67 28 67 1 68 28 68 1 69 28 69 1 @SUBSTRUCTURE 1 noname 1