@MOLECULE 119057994 88 87 1 SMALL USER_CHARGES @ATOM 1 O1 2.0326 5.4854 -9.3925 O.3 1 noname -0.1951 2 O2 2.7783 6.0183 -10.3284 O.3 1 noname -0.1951 3 O3 1.3099 3.4922 -8.4532 O.3 1 noname -0.1951 4 O4 3.5009 8.0115 -11.2677 O.3 1 noname -0.1951 5 O5 1.7299 3.8934 -7.2789 O.3 1 noname -0.1951 6 O6 3.0810 7.6103 -12.4419 O.3 1 noname -0.1951 7 O7 1.3767 3.7504 -4.9916 O.3 1 noname -0.1951 8 O8 3.4342 7.7532 -14.7292 O.3 1 noname -0.1951 9 O9 1.2976 5.0562 -4.9222 O.3 1 noname -0.1951 10 O10 3.5133 6.4475 -14.7986 O.3 1 noname -0.1951 11 O11 1.6670 6.9065 -3.5742 O.3 1 noname -0.2153 12 O12 3.1439 4.5972 -16.1467 O.3 1 noname -0.2153 13 O13 2.3981 4.0643 -15.2108 O.3 1 noname -0.2341 14 O14 2.4128 7.4394 -4.5101 O.3 1 noname -0.2341 15 C1 2.6926 7.4337 -10.2532 C.3 1 noname 0.2309 16 C2 2.1183 4.0699 -9.4677 C.3 1 noname 0.2309 17 C3 0.9215 3.3156 -6.2644 C.3 1 noname 0.2309 18 C4 3.8894 8.1880 -13.4564 C.3 1 noname 0.2309 19 C5 1.6279 3.6014 -10.8391 C.3 1 noname 0.0041 20 C6 1.2388 7.8678 -10.4505 C.3 1 noname 0.0041 21 C7 3.7970 9.7131 -13.3754 C.3 1 noname 0.0041 22 C8 -0.5323 3.7497 -6.4618 C.3 1 noname 0.0041 23 C9 3.5721 3.6359 -9.2703 C.3 1 noname -0.0046 24 C10 3.1830 7.9022 -8.8817 C.3 1 noname -0.0046 25 C11 1.0139 1.7906 -6.3455 C.3 1 noname -0.0046 26 C12 5.3432 7.7540 -13.2590 C.3 1 noname -0.0046 27 C13 3.0581 6.0126 -16.0715 C.3 1 noname 0.2305 28 C14 1.7528 5.4910 -3.6494 C.3 1 noname 0.2305 29 C15 1.1464 9.3929 -10.3695 C.3 1 noname -0.0601 30 C16 0.1741 4.0355 -11.0365 C.3 1 noname -0.0601 31 C17 2.3432 10.1472 -13.5727 C.3 1 noname -0.0601 32 C18 -1.4033 3.1272 -5.3687 C.3 1 noname -0.0601 33 C19 1.6043 6.4467 -16.2688 C.3 1 noname 0.0041 34 C20 0.8818 4.8686 -2.5563 C.3 1 noname 0.0041 35 C21 3.2066 5.0570 -3.4520 C.3 1 noname -0.0046 36 C22 3.9291 6.6351 -17.1645 C.3 1 noname -0.0046 37 C23 -0.5720 5.3026 -2.7537 C.3 1 noname -0.0601 38 C24 1.1139 5.9782 -17.6403 C.3 1 noname -0.0601 39 H1 1.6937 2.5150 -10.8968 H 1 noname 0.0320 40 H2 2.2484 4.0449 -11.6178 H 1 noname 0.0320 41 H3 0.8894 7.5340 -11.4276 H 1 noname 0.0320 42 H4 0.6183 7.4243 -9.6718 H 1 noname 0.0320 43 H5 -0.8817 3.4159 -7.4388 H 1 noname 0.0320 44 H6 -0.5981 4.8362 -6.4041 H 1 noname 0.0320 45 H7 4.4175 10.1566 -14.1541 H 1 noname 0.0320 46 H8 4.1464 10.0469 -12.3983 H 1 noname 0.0320 47 H9 3.6379 2.5494 -9.3280 H 1 noname 0.0287 48 H10 4.1926 4.0793 -10.0490 H 1 noname 0.0287 49 H11 3.9215 3.9696 -8.2933 H 1 noname 0.0287 50 H12 3.1172 8.9887 -8.8240 H 1 noname 0.0287 51 H13 2.5625 7.4588 -8.1030 H 1 noname 0.0287 52 H14 4.2187 7.5930 -8.7411 H 1 noname 0.0287 53 H15 0.3934 1.3471 -5.5667 H 1 noname 0.0287 54 H16 0.6645 1.4568 -7.3225 H 1 noname 0.0287 55 H17 2.0496 1.4813 -6.2048 H 1 noname 0.0287 56 H18 5.9637 8.1974 -14.0378 H 1 noname 0.0287 57 H19 5.4090 6.6675 -13.3168 H 1 noname 0.0287 58 H20 5.6926 8.0877 -12.2820 H 1 noname 0.0287 59 H21 0.1107 9.7021 -10.5101 H 1 noname 0.0232 60 H22 1.7669 9.8363 -11.1483 H 1 noname 0.0232 61 H23 -0.1753 3.7017 -12.0135 H 1 noname 0.0232 62 H24 -0.4464 3.5920 -10.2577 H 1 noname 0.0232 63 H25 0.1083 5.1220 -10.9788 H 1 noname 0.0232 64 H26 1.4958 9.7266 -9.3925 H 1 noname 0.0232 65 H27 -2.4390 3.4365 -5.5093 H 1 noname 0.0232 66 H28 -1.3375 2.0407 -5.4264 H 1 noname 0.0232 67 H29 -1.0539 3.4610 -4.3917 H 1 noname 0.0232 68 H30 2.2774 11.2337 -13.5150 H 1 noname 0.0232 69 H31 1.9938 9.8134 -14.5498 H 1 noname 0.0232 70 H32 1.7227 9.7037 -12.7940 H 1 noname 0.0232 71 H33 0.9838 6.0032 -15.4901 H 1 noname 0.0320 72 H34 1.5385 7.5332 -16.2111 H 1 noname 0.0320 73 H35 0.9476 3.7821 -2.6140 H 1 noname 0.0320 74 H36 1.2312 5.2023 -1.5793 H 1 noname 0.0320 75 H37 3.5797 6.3013 -18.1416 H 1 noname 0.0287 76 H38 3.5559 5.3907 -2.4750 H 1 noname 0.0287 77 H39 3.2724 3.9705 -3.5097 H 1 noname 0.0287 78 H40 4.9648 6.3259 -17.0239 H 1 noname 0.0287 79 H41 3.8271 5.5004 -4.2307 H 1 noname 0.0287 80 H42 3.8633 7.7216 -17.1068 H 1 noname 0.0287 81 H43 0.0782 6.2874 -17.7809 H 1 noname 0.0232 82 H44 1.1797 4.8917 -17.6980 H 1 noname 0.0232 83 H45 1.7344 6.4217 -18.4190 H 1 noname 0.0232 84 H46 -1.1925 4.8592 -1.9749 H 1 noname 0.0232 85 H47 -0.9214 4.9689 -3.7307 H 1 noname 0.0232 86 H48 -0.6378 6.3891 -2.6959 H 1 noname 0.0232 87 H49 2.0986 7.1393 -5.3885 H 1 noname 0.2548 88 H50 2.7123 4.3643 -14.3323 H 1 noname 0.2548 @BOND 1 1 2 1 2 1 16 1 3 2 15 1 4 3 5 1 5 3 16 1 6 4 6 1 7 4 15 1 8 5 17 1 9 6 18 1 10 7 9 1 11 7 17 1 12 8 10 1 13 8 18 1 14 9 28 1 15 10 27 1 16 11 14 1 17 11 28 1 18 12 13 1 19 12 27 1 20 13 88 1 21 14 87 1 22 15 20 1 23 15 24 1 24 16 19 1 25 16 23 1 26 17 22 1 27 17 25 1 28 18 21 1 29 18 26 1 30 19 30 1 31 19 39 1 32 19 40 1 33 20 29 1 34 20 41 1 35 20 42 1 36 21 31 1 37 21 45 1 38 21 46 1 39 22 32 1 40 22 43 1 41 22 44 1 42 23 47 1 43 23 48 1 44 23 49 1 45 24 50 1 46 24 51 1 47 24 52 1 48 25 53 1 49 25 54 1 50 25 55 1 51 26 56 1 52 26 57 1 53 26 58 1 54 27 33 1 55 27 36 1 56 28 34 1 57 28 35 1 58 29 59 1 59 29 60 1 60 29 64 1 61 30 61 1 62 30 62 1 63 30 63 1 64 31 68 1 65 31 69 1 66 31 70 1 67 32 65 1 68 32 66 1 69 32 67 1 70 33 38 1 71 33 71 1 72 33 72 1 73 34 37 1 74 34 73 1 75 34 74 1 76 35 76 1 77 35 77 1 78 35 79 1 79 36 75 1 80 36 78 1 81 36 80 1 82 37 84 1 83 37 85 1 84 37 86 1 85 38 81 1 86 38 82 1 87 38 83 1 @SUBSTRUCTURE 1 noname 1