@MOLECULE 71587492 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.7019 3.3172 -1.3428 O.3 1 noname -0.2019 2 O2 0.5609 5.1969 -0.1102 O.2 1 noname -0.2504 3 O3 3.0566 5.8122 -3.8954 O.3 1 noname -0.3950 4 N1 1.1309 -0.2059 0.3913 N.3 1 noname -0.3002 5 C1 -0.3117 0.0058 0.1496 C.3 1 noname 0.0121 6 C2 1.4757 0.8065 1.3977 C.3 1 noname 0.0121 7 C3 -0.8891 0.1798 1.5662 C.3 1 noname -0.0359 8 C4 0.3248 0.6282 2.4126 C.3 1 noname -0.0359 9 C5 -0.4857 1.2630 -0.7651 C.3 1 noname -0.0103 10 C6 1.5263 2.2051 0.6766 C.3 1 noname -0.0103 11 C7 0.2845 2.5253 -0.2404 C.3 1 noname 0.0703 12 C8 1.3406 -1.5403 0.9506 C.3 1 noname -0.0127 13 C9 0.8194 4.6551 -1.2066 C.2 1 noname 0.1460 14 C10 1.2485 5.4693 -2.3400 C.3 1 noname 0.0932 15 C11 2.6392 5.0203 -2.7930 C.3 1 noname 0.0595 16 C12 1.2964 6.8728 -1.9406 C.2 1 noname -0.0484 17 C13 0.5060 7.8094 -2.5964 C.2 1 noname -0.0530 18 C14 2.1324 7.2724 -0.9044 C.2 1 noname -0.0530 19 C15 0.5516 9.1456 -2.2161 C.2 1 noname -0.0595 20 C16 2.1779 8.6086 -0.5242 C.2 1 noname -0.0595 21 C17 1.3875 9.5452 -1.1800 C.2 1 noname -0.0614 22 H1 -0.7323 -0.8920 -0.3072 H 1 noname 0.0468 23 H2 2.4414 0.6517 1.8791 H 1 noname 0.0468 24 H3 -1.6387 0.9710 1.5583 H 1 noname 0.0283 25 H4 -1.2923 -0.7443 1.9804 H 1 noname 0.0283 26 H5 0.1049 1.5859 2.8844 H 1 noname 0.0283 27 H6 0.5853 -0.1656 3.1127 H 1 noname 0.0283 28 H7 -1.5457 1.4983 -0.8615 H 1 noname 0.0309 29 H8 -0.0595 1.0008 -1.7334 H 1 noname 0.0309 30 H9 1.6416 2.9934 1.4205 H 1 noname 0.0309 31 H10 2.3982 2.1718 0.0234 H 1 noname 0.0309 32 H11 -0.4214 3.0659 0.3900 H 1 noname 0.0610 33 H12 2.4045 -1.6964 1.1289 H 1 noname 0.0394 34 H13 0.7976 -1.6294 1.8915 H 1 noname 0.0394 35 H14 0.9761 -2.2900 0.2483 H 1 noname 0.0394 36 H15 0.5424 5.3493 -3.1616 H 1 noname 0.0483 37 H16 2.6035 3.9725 -3.0912 H 1 noname 0.0575 38 H17 3.3454 5.1403 -1.9714 H 1 noname 0.0575 39 H18 -0.1075 7.5162 -3.3567 H 1 noname 0.0625 40 H19 2.7124 6.5851 -0.4232 H 1 noname 0.0625 41 H20 3.9474 5.5246 -4.1855 H 1 noname 0.2100 42 H21 -0.0285 9.8329 -2.6974 H 1 noname 0.0622 43 H22 2.7914 8.9018 0.2362 H 1 noname 0.0622 44 H23 1.4210 10.5257 -0.9010 H 1 noname 0.0622 @BOND 1 1 11 1 2 1 13 1 3 2 13 2 4 3 15 1 5 3 41 1 6 4 5 1 7 4 6 1 8 4 12 1 9 5 7 1 10 5 9 1 11 5 22 1 12 6 8 1 13 6 10 1 14 6 23 1 15 7 8 1 16 7 24 1 17 7 25 1 18 8 26 1 19 8 27 1 20 9 11 1 21 9 28 1 22 9 29 1 23 10 11 1 24 10 30 1 25 10 31 1 26 11 32 1 27 12 33 1 28 12 34 1 29 12 35 1 30 13 14 1 31 14 15 1 32 14 16 1 33 14 36 1 34 15 37 1 35 15 38 1 36 16 17 2 37 16 18 1 38 17 19 1 39 17 39 1 40 18 20 2 41 18 40 1 42 19 21 2 43 19 42 1 44 20 21 1 45 20 43 1 46 21 44 1 @SUBSTRUCTURE 1 noname 1