@MOLECULE 57503791 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 5.9110 4.5436 1.5505 O.2 1 noname -0.2945 2 N1 4.2606 -2.2637 -0.6418 N.3 1 noname -0.3017 3 N2 4.4248 0.6321 1.6352 N.3 1 noname -0.0308 4 C1 3.8040 -0.9291 -0.1797 C.3 1 noname 0.0254 5 C2 3.7011 0.1663 -1.2768 C.3 1 noname -0.0359 6 C3 3.6537 -0.3969 -2.7167 C.3 1 noname -0.0505 7 C4 4.7705 -0.5697 0.9669 C.3 1 noname -0.0450 8 C5 5.1980 -2.3367 -1.8024 C.3 1 noname -0.0017 9 C6 4.7582 -1.4472 -2.9984 C.3 1 noname -0.0403 10 C7 3.0994 -3.1139 -0.8989 C.3 1 noname -0.0130 11 C8 3.4602 0.8258 2.5406 C.2 1 noname -0.0738 12 C9 5.0254 1.7942 1.3117 C.2 1 noname -0.0596 13 C10 3.3736 2.2211 2.7701 C.2 1 noname -0.0142 14 C11 4.3607 2.8223 1.9776 C.2 1 noname 0.0024 15 C12 2.5953 -0.0991 3.2205 C.2 1 noname -0.0416 16 C13 2.4258 2.7724 3.6885 C.2 1 noname -0.0344 17 C14 4.7282 4.2325 1.8088 C.2 1 noname 0.0724 18 C15 1.6664 0.4411 4.1504 C.2 1 noname -0.0508 19 C16 1.5860 1.8546 4.3798 C.2 1 noname -0.0532 20 C17 3.7611 5.2228 1.9360 C.2 1 noname -0.0037 21 C18 4.1093 6.5589 1.7761 C.2 1 noname -0.0074 22 C19 2.4458 4.8769 2.2232 C.2 1 noname -0.0142 23 C20 3.1422 7.5492 1.9033 C.2 1 noname -0.0292 24 C21 5.4245 6.9048 1.4889 C.2 1 noname -0.0379 25 C22 1.4787 5.8672 2.3505 C.2 1 noname -0.0426 26 C23 1.8269 7.2033 2.1905 C.2 1 noname -0.0287 27 C24 3.4903 8.8854 1.7433 C.2 1 noname -0.0461 28 C25 5.7727 8.2410 1.3289 C.2 1 noname -0.0556 29 C26 4.8056 9.2312 1.4562 C.2 1 noname -0.0567 30 H1 2.7908 -1.0365 0.2183 H 1 noname 0.0483 31 H2 2.8176 0.7788 -1.0970 H 1 noname 0.0283 32 H3 4.6165 0.7541 -1.2086 H 1 noname 0.0283 33 H4 2.6752 -0.8402 -2.9014 H 1 noname 0.0267 34 H5 3.7240 0.4183 -3.4369 H 1 noname 0.0267 35 H6 4.8023 -1.3888 1.6854 H 1 noname 0.0488 36 H7 5.7397 -0.4467 0.4835 H 1 noname 0.0488 37 H8 5.2872 -3.3716 -2.1328 H 1 noname 0.0430 38 H9 6.1415 -1.9059 -1.4674 H 1 noname 0.0430 39 H10 4.4525 -2.0819 -3.8301 H 1 noname 0.0279 40 H11 5.6598 -0.9212 -3.3125 H 1 noname 0.0279 41 H12 3.4347 -4.0940 -1.2382 H 1 noname 0.0394 42 H13 2.4773 -2.6563 -1.6681 H 1 noname 0.0394 43 H14 2.5205 -3.2253 0.0179 H 1 noname 0.0394 44 H15 5.8258 1.9024 0.6888 H 1 noname 0.0799 45 H16 2.6462 -1.1022 3.0428 H 1 noname 0.0642 46 H17 2.3550 3.7784 3.8413 H 1 noname 0.0629 47 H18 1.0468 -0.1865 4.6629 H 1 noname 0.0623 48 H19 0.9100 2.2110 5.0553 H 1 noname 0.0622 49 H20 2.1903 3.8964 2.3406 H 1 noname 0.0630 50 H21 6.1342 6.1781 1.3955 H 1 noname 0.0629 51 H22 0.5135 5.6134 2.5612 H 1 noname 0.0623 52 H23 1.1172 7.9300 2.2839 H 1 noname 0.0629 53 H24 2.7807 9.6120 1.8367 H 1 noname 0.0629 54 H25 6.7379 8.4948 1.1182 H 1 noname 0.0622 55 H26 5.0611 10.2117 1.3388 H 1 noname 0.0622 @BOND 1 1 17 2 2 2 4 1 3 2 8 1 4 2 10 1 5 3 7 1 6 3 11 1 7 3 12 1 8 4 5 1 9 4 7 1 10 4 30 1 11 5 6 1 12 5 31 1 13 5 32 1 14 6 9 1 15 6 33 1 16 6 34 1 17 7 35 1 18 7 36 1 19 8 9 1 20 8 37 1 21 8 38 1 22 9 39 1 23 9 40 1 24 10 41 1 25 10 42 1 26 10 43 1 27 11 13 1 28 11 15 2 29 12 14 2 30 12 44 1 31 13 14 1 32 13 16 2 33 14 17 1 34 15 18 1 35 15 45 1 36 16 19 1 37 16 46 1 38 17 20 1 39 18 19 2 40 18 47 1 41 19 48 1 42 20 21 1 43 20 22 2 44 21 23 1 45 21 24 2 46 22 25 1 47 22 49 1 48 23 26 1 49 23 27 2 50 24 28 1 51 24 50 1 52 25 26 2 53 25 51 1 54 26 52 1 55 27 29 1 56 27 53 1 57 28 29 2 58 28 54 1 59 29 55 1 @SUBSTRUCTURE 1 noname 1