@MOLECULE 58153686 55 56 1 SMALL USER_CHARGES @ATOM 1 O1 4.3831 1.6021 0.7391 O.2 1 noname -0.2883 2 O2 3.5259 -0.8096 1.1549 O.3 1 noname -0.2138 3 O3 2.9068 -1.6021 3.1237 O.2 1 noname -0.2493 4 O4 5.9106 4.3309 0.6452 O.3 1 noname -0.2139 5 O5 4.7182 4.4718 2.5046 O.2 1 noname -0.2496 6 N1 3.5219 1.6915 2.8038 N.3 1 noname -0.0531 7 N2 2.3615 4.2946 0.8381 N.3 1 noname -0.2949 8 C1 3.1132 1.4190 5.1618 C.3 1 noname -0.0232 9 C2 3.1684 2.4575 4.0141 C.3 1 noname 0.0209 10 C3 4.1855 0.3969 4.7263 C.3 1 noname -0.0231 11 C4 4.1956 0.4512 3.1739 C.3 1 noname 0.1034 12 C5 1.6950 0.7997 5.3913 C.3 1 noname -0.0488 13 C6 1.9349 3.3955 4.0767 C.3 1 noname -0.0367 14 C7 0.6827 1.1283 4.2641 C.3 1 noname -0.0529 15 C8 0.5897 2.6447 3.9210 C.3 1 noname -0.0518 16 C9 3.4175 2.0293 1.4258 C.2 1 noname 0.0551 17 C10 3.5252 -0.7082 2.5049 C.2 1 noname 0.1441 18 C11 2.3333 2.8139 0.6976 C.3 1 noname 0.0794 19 C12 2.1153 2.5362 -0.8168 C.3 1 noname -0.0412 20 C13 3.5774 5.0819 0.5158 C.3 1 noname 0.0943 21 C14 3.3542 6.5780 0.8285 C.3 1 noname -0.0281 22 C15 2.1941 7.1513 0.0145 C.3 1 noname -0.0515 23 C16 4.7620 4.6570 1.2741 C.2 1 noname 0.1438 24 C17 2.0924 8.6356 0.3165 C.3 1 noname -0.0561 25 C18 0.9196 9.1602 -0.5056 C.3 1 noname -0.0654 26 H1 3.4415 1.9126 6.0985 H 1 noname 0.0319 27 H2 4.0260 3.0541 4.3369 H 1 noname 0.0475 28 H3 4.0017 -0.6016 5.1160 H 1 noname 0.0291 29 H4 5.1568 0.6909 5.1297 H 1 noname 0.0291 30 H5 5.2473 0.4815 2.8502 H 1 noname 0.0580 31 H6 1.3131 1.1613 6.3519 H 1 noname 0.0270 32 H7 1.7439 -0.2907 5.4580 H 1 noname 0.0270 33 H8 1.9395 3.9371 5.0198 H 1 noname 0.0283 34 H9 2.0072 4.1648 3.3384 H 1 noname 0.0283 35 H10 -0.3020 0.7545 4.5609 H 1 noname 0.0267 36 H11 0.9808 0.5728 3.3628 H 1 noname 0.0267 37 H12 -0.1612 3.1222 4.5468 H 1 noname 0.0267 38 H13 0.2085 2.7181 2.9047 H 1 noname 0.0267 39 H14 1.3843 2.4535 1.0795 H 1 noname 0.0559 40 H15 1.9972 4.6322 1.7113 H 1 noname 0.1237 41 H16 2.0848 1.4602 -0.9881 H 1 noname 0.0251 42 H17 1.1731 2.9817 -1.1360 H 1 noname 0.0251 43 H18 2.9351 2.9719 -1.3878 H 1 noname 0.0251 44 H19 3.7957 4.9548 -0.5504 H 1 noname 0.0574 45 H20 3.0406 -1.5235 0.7013 H 1 noname 0.2213 46 H21 3.1474 6.7000 1.8917 H 1 noname 0.0288 47 H22 4.2521 7.1531 0.6022 H 1 noname 0.0288 48 H23 1.2671 6.6571 0.3053 H 1 noname 0.0267 49 H24 2.3503 7.0204 -1.0562 H 1 noname 0.0267 50 H25 1.8848 8.7772 1.3772 H 1 noname 0.0264 51 H26 3.0130 9.1464 0.0341 H 1 noname 0.0264 52 H27 0.7995 10.2287 -0.3266 H 1 noname 0.0230 53 H28 0.0086 8.6381 -0.2132 H 1 noname 0.0230 54 H29 1.1127 8.9887 -1.5646 H 1 noname 0.0230 55 H30 6.5329 3.7795 1.1617 H 1 noname 0.2213 @BOND 1 1 16 2 2 2 17 1 3 2 45 1 4 3 17 2 5 4 23 1 6 4 55 1 7 5 23 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 40 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 26 1 18 9 13 1 19 9 27 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 17 1 24 11 30 1 25 12 14 1 26 12 31 1 27 12 32 1 28 13 15 1 29 13 33 1 30 13 34 1 31 14 15 1 32 14 35 1 33 14 36 1 34 15 37 1 35 15 38 1 36 16 18 1 37 18 19 1 38 18 39 1 39 19 41 1 40 19 42 1 41 19 43 1 42 20 21 1 43 20 23 1 44 20 44 1 45 21 22 1 46 21 46 1 47 21 47 1 48 22 24 1 49 22 48 1 50 22 49 1 51 24 25 1 52 24 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 @SUBSTRUCTURE 1 noname 1