@MOLECULE 57331045 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.8249 10.0269 -0.5246 O.3 1 noname -0.3328 2 O2 2.8256 9.3965 -2.4442 O.3 1 noname -0.2409 3 O3 2.6982 6.4315 1.4259 O.3 1 noname -0.3873 4 O4 2.1433 9.1304 2.7177 O.3 1 noname -0.3869 5 O5 1.5366 6.4942 -1.2476 O.3 1 noname -0.3849 6 O6 4.3309 11.5149 -0.6526 O.3 1 noname -0.2098 7 O7 5.0208 9.6207 0.3516 O.2 1 noname -0.2442 8 O8 3.2262 5.5712 -7.4601 O.3 1 noname -0.1846 9 O9 1.0880 9.2050 -4.6734 O.3 1 noname -0.2745 10 O10 4.8189 3.9639 -4.5770 O.3 1 noname -0.2594 11 O11 5.0428 2.0919 -6.5306 O.2 1 noname -0.2770 12 O12 4.5909 1.1268 -8.7220 O.3 1 noname -0.2746 13 O13 2.2403 3.9078 -11.8666 O.3 1 noname -0.2804 14 C1 2.1233 7.5883 0.8361 C.3 1 noname 0.1139 15 C2 2.7593 8.8633 1.4664 C.3 1 noname 0.1186 16 C3 2.3253 7.5399 -0.6990 C.3 1 noname 0.1338 17 C4 2.7457 10.1532 0.5955 C.3 1 noname 0.1743 18 C5 1.9599 8.8995 -1.4061 C.3 1 noname 0.1929 19 C6 4.0910 10.4150 0.0925 C.2 1 noname 0.1515 20 C7 3.0754 8.5316 -3.4590 C.2 1 noname 0.0376 21 C8 2.1333 8.3640 -4.5235 C.2 1 noname 0.0377 22 C9 4.2685 7.7598 -3.3127 C.2 1 noname -0.0089 23 C10 3.4945 6.4382 -5.2413 C.2 1 noname -0.0259 24 C11 2.3407 7.2791 -5.4156 C.2 1 noname 0.0096 25 C12 4.4677 6.6948 -4.2097 C.2 1 noname -0.0297 26 C13 3.6893 5.3840 -6.1702 C.2 1 noname 0.0338 27 C14 3.9301 3.3614 -8.0863 C.2 1 noname 0.0287 28 C15 4.3360 4.1592 -5.8224 C.2 1 noname 0.0691 29 C16 3.3003 4.6157 -8.4352 C.2 1 noname 0.0614 30 C17 4.4586 3.1629 -6.8030 C.2 1 noname 0.1157 31 C18 3.9913 2.2968 -9.0287 C.2 1 noname 0.0581 32 C19 2.7366 4.8342 -9.7168 C.2 1 noname 0.0030 33 C20 2.7860 3.7529 -10.6416 C.2 1 noname 0.0360 34 C21 3.3997 2.5073 -10.3037 C.2 1 noname 0.0003 35 H1 1.0538 7.5921 1.0467 H 1 noname 0.0658 36 H2 3.8134 8.6406 1.6320 H 1 noname 0.0662 37 H3 3.3896 7.3766 -0.8684 H 1 noname 0.0682 38 H4 2.4942 11.0229 1.2026 H 1 noname 0.0743 39 H5 0.9843 8.7197 -1.8326 H 1 noname 0.0956 40 H6 2.5285 6.4382 2.3910 H 1 noname 0.2106 41 H7 2.2781 8.3674 3.3177 H 1 noname 0.2107 42 H8 1.8097 5.6387 -0.8550 H 1 noname 0.2108 43 H9 4.9506 7.9731 -2.5849 H 1 noname 0.0651 44 H10 5.0356 11.5014 -1.3336 H 1 noname 0.2214 45 H11 1.6794 7.0983 -6.1709 H 1 noname 0.0658 46 H12 5.2973 6.1067 -4.1304 H 1 noname 0.0630 47 H13 0.5582 8.9321 -5.4514 H 1 noname 0.2183 48 H14 2.3135 5.7282 -9.9661 H 1 noname 0.0678 49 H15 3.4133 1.7541 -10.9914 H 1 noname 0.0677 50 H16 5.2260 3.0743 -4.5202 H 1 noname 0.2184 51 H17 4.5345 0.5199 -9.4893 H 1 noname 0.2182 52 H18 1.8626 4.8088 -11.9444 H 1 noname 0.2181 @BOND 1 1 17 1 2 1 18 1 3 18 2 1 4 2 20 1 5 14 3 1 6 3 40 1 7 15 4 1 8 4 41 1 9 16 5 1 10 5 42 1 11 6 19 1 12 6 44 1 13 7 19 2 14 8 26 1 15 8 29 1 16 9 21 1 17 9 47 1 18 10 28 1 19 10 50 1 20 11 30 2 21 12 31 1 22 12 51 1 23 13 33 1 24 13 52 1 25 14 15 1 26 14 16 1 27 14 35 1 28 15 17 1 29 15 36 1 30 16 18 1 31 16 37 1 32 17 19 1 33 17 38 1 34 18 39 1 35 20 21 2 36 20 22 1 37 21 24 1 38 22 25 2 39 22 43 1 40 23 24 2 41 23 25 1 42 23 26 1 43 24 45 1 44 25 46 1 45 26 28 2 46 27 29 1 47 27 30 1 48 27 31 2 49 28 30 1 50 29 32 2 51 31 34 1 52 32 33 1 53 32 48 1 54 33 34 2 55 34 49 1 @SUBSTRUCTURE 1 noname 1