@MOLECULE 71316255 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.4715 5.0323 0.1498 O.3 1 noname -0.3813 2 O2 -1.6354 4.3443 0.8193 O.2 1 noname -0.2977 3 O3 3.8652 4.2792 2.8113 O.2 1 noname -0.2781 4 O4 -5.7406 1.3832 -3.3023 O.2 1 noname -0.3014 5 O5 4.9731 1.6267 3.1046 O.3 1 noname -0.3883 6 C1 1.6541 2.8224 -0.9998 C.3 1 noname -0.0287 7 C2 1.7978 3.2330 0.5171 C.3 1 noname 0.0135 8 C3 0.3379 2.0497 -1.2740 C.3 1 noname -0.0273 9 C4 -0.8737 3.0327 -1.0627 C.3 1 noname 0.0298 10 C5 -2.2465 2.2407 -1.2374 C.3 1 noname -0.0009 11 C6 3.3513 3.6413 0.5627 C.3 1 noname 0.1312 12 C7 2.9451 2.1283 -1.4289 C.3 1 noname -0.0463 13 C8 0.6790 4.3297 0.6853 C.3 1 noname 0.0152 14 C9 0.2997 1.2851 -2.6261 C.3 1 noname -0.0491 15 C10 -2.2109 1.3991 -2.5890 C.3 1 noname -0.0246 16 C11 4.0140 2.8279 -0.6003 C.3 1 noname -0.0160 17 C12 -0.6644 3.8787 0.1842 C.2 1 noname 0.1360 18 C13 -0.9961 0.4514 -2.7123 C.3 1 noname -0.0489 19 C14 1.4631 2.1308 1.5987 C.3 1 noname -0.0557 20 C15 -2.4902 1.3453 0.0309 C.3 1 noname -0.0551 21 C16 -3.5498 0.6544 -2.8481 C.3 1 noname 0.0138 22 C17 -3.4272 3.1194 -1.3261 C.2 1 noname -0.0438 23 C18 4.1551 3.5092 1.8622 C.2 1 noname 0.1742 24 C19 -4.6659 1.6201 -2.7121 C.2 1 noname 0.0920 25 C20 -4.5534 2.7926 -1.9807 C.2 1 noname 0.0175 26 C21 5.3251 2.6094 2.1614 C.3 1 noname 0.1047 27 H1 1.6413 3.7253 -1.6251 H 1 noname 0.0312 28 H2 0.3045 1.2428 -0.5512 H 1 noname 0.0313 29 H3 -0.8133 3.7618 -1.8748 H 1 noname 0.0394 30 H4 2.8706 1.0474 -1.1973 H 1 noname 0.0271 31 H5 3.1959 2.2727 -2.4934 H 1 noname 0.0271 32 H6 0.6131 4.6508 1.7286 H 1 noname 0.0353 33 H7 0.9392 5.2179 0.1201 H 1 noname 0.0353 34 H8 0.3647 1.9818 -3.4643 H 1 noname 0.0270 35 H9 1.1382 0.5891 -2.7103 H 1 noname 0.0270 36 H10 -2.1070 2.1140 -3.4177 H 1 noname 0.0316 37 H11 4.7051 3.4605 -1.1659 H 1 noname 0.0301 38 H12 4.5741 1.9725 -0.2880 H 1 noname 0.0301 39 H13 -1.0183 -0.0778 -3.6652 H 1 noname 0.0270 40 H14 -1.0199 -0.3091 -1.9282 H 1 noname 0.0270 41 H15 1.5776 2.5328 2.6060 H 1 noname 0.0237 42 H16 0.4253 1.7956 1.5614 H 1 noname 0.0237 43 H17 2.1016 1.2548 1.4941 H 1 noname 0.0237 44 H18 -3.4232 0.7966 -0.0361 H 1 noname 0.0239 45 H19 -2.5494 1.9381 0.9410 H 1 noname 0.0239 46 H20 -1.7085 0.6104 0.1842 H 1 noname 0.0239 47 H21 -3.6904 -0.1537 -2.1302 H 1 noname 0.0353 48 H22 -3.5434 0.2057 -3.8469 H 1 noname 0.0353 49 H23 -3.4401 3.9696 -0.8359 H 1 noname 0.0583 50 H24 2.9419 5.5841 0.7706 H 1 noname 0.2114 51 H25 -5.3260 3.4139 -1.9333 H 1 noname 0.0656 52 H26 5.7528 2.0805 1.3178 H 1 noname 0.0647 53 H27 6.0819 3.2050 2.6720 H 1 noname 0.0647 54 H28 5.7476 1.0537 3.2839 H 1 noname 0.2106 @BOND 1 11 1 1 2 1 50 1 3 2 17 2 4 3 23 2 5 4 24 2 6 5 26 1 7 5 54 1 8 6 7 1 9 6 8 1 10 6 12 1 11 6 27 1 12 7 11 1 13 7 13 1 14 7 19 1 15 8 9 1 16 8 14 1 17 8 28 1 18 9 10 1 19 9 17 1 20 9 29 1 21 10 15 1 22 10 20 1 23 10 22 1 24 11 16 1 25 11 23 1 26 12 16 1 27 12 30 1 28 12 31 1 29 13 17 1 30 13 32 1 31 13 33 1 32 14 18 1 33 14 34 1 34 14 35 1 35 15 18 1 36 15 21 1 37 15 36 1 38 16 37 1 39 16 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 20 46 1 48 21 24 1 49 21 47 1 50 21 48 1 51 22 25 2 52 22 49 1 53 23 26 1 54 24 25 1 55 25 51 1 56 26 52 1 57 26 53 1 @SUBSTRUCTURE 1 noname 1