@MOLECULE 50304682 41 45 1 SMALL USER_CHARGES @ATOM 1 S1 4.2109 -0.4805 -3.3864 S.3 1 noname -0.2068 2 C1 3.3037 0.9907 -3.3134 C.2 1 noname -0.0018 3 C2 5.0542 -0.1041 -4.7248 C.2 1 noname 0.0391 4 C3 2.4580 1.5489 -2.2954 C.2 1 noname 0.0722 5 C4 4.0024 1.9720 -4.0538 C.2 1 noname 0.0846 6 C5 4.8069 1.3109 -4.9746 C.2 1 noname 0.0317 7 N1 2.3438 2.9044 -2.1052 N.2 1 noname -0.2329 8 N2 1.7986 0.8476 -1.3482 N.3 1 noname -0.0826 9 N3 3.8255 3.3125 -3.7898 N.2 1 noname -0.2426 10 C6 3.0094 3.8366 -2.8349 C.2 1 noname 0.0781 11 C7 0.3751 1.1812 -1.1202 C.3 1 noname 0.0311 12 C8 2.6272 0.0181 -0.4593 C.3 1 noname 0.0311 13 C9 2.8697 5.2036 -2.6253 C.2 1 noname -0.0099 14 C10 -0.1542 0.5683 0.2096 C.3 1 noname 0.0713 15 C11 1.8432 -0.4352 0.8143 C.3 1 noname 0.0713 16 C12 3.5820 6.1033 -3.4097 C.2 1 noname 0.0068 17 C13 2.0178 5.6708 -1.6314 C.2 1 noname -0.0326 18 O1 0.9015 0.5914 1.2058 O.3 1 noname -0.3721 19 C14 -0.3979 -0.9294 -0.0192 C.3 1 noname -0.0229 20 C15 0.8942 -1.5990 0.4982 C.3 1 noname -0.0229 21 C16 3.4423 7.4703 -3.2001 C.2 1 noname 0.0107 22 C17 1.8781 7.0378 -1.4218 C.2 1 noname -0.0397 23 O2 4.1341 8.3442 -3.9619 O.3 1 noname -0.2851 24 C18 2.5904 7.9376 -2.2061 C.2 1 noname -0.0150 25 H1 5.6939 -0.7132 -5.3634 H 1 noname 0.0740 26 H2 5.2118 1.8588 -5.8254 H 1 noname 0.0654 27 H3 0.3467 2.2652 -1.0096 H 1 noname 0.0462 28 H4 -0.1678 0.7021 -1.9349 H 1 noname 0.0462 29 H5 2.8550 -0.8779 -1.0366 H 1 noname 0.0462 30 H6 3.4333 0.6730 -0.1286 H 1 noname 0.0462 31 H7 -1.0190 1.1238 0.5723 H 1 noname 0.0616 32 H8 2.5694 -0.6426 1.6003 H 1 noname 0.0616 33 H9 4.2501 5.7369 -4.1891 H 1 noname 0.0657 34 H10 1.4592 4.9653 -1.0163 H 1 noname 0.0630 35 H11 -1.2198 -1.2368 0.6275 H 1 noname 0.0294 36 H12 -0.4582 -1.0977 -1.0944 H 1 noname 0.0294 37 H13 1.3292 -2.1657 -0.3250 H 1 noname 0.0294 38 H14 0.6584 -2.0975 1.4384 H 1 noname 0.0294 39 H15 1.2100 7.4042 -0.6423 H 1 noname 0.0623 40 H16 4.6151 8.9518 -3.3952 H 1 noname 0.2181 41 H17 2.4808 9.0095 -2.0417 H 1 noname 0.0650 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 2 9 5 6 1 10 7 10 2 11 8 11 1 12 8 12 1 13 9 10 1 14 10 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 15 18 1 23 16 21 1 24 17 22 2 25 19 20 1 26 21 23 1 27 21 24 2 28 22 24 1 29 3 25 1 30 6 26 1 31 11 27 1 32 11 28 1 33 12 29 1 34 12 30 1 35 14 31 1 36 15 32 1 37 16 33 1 38 17 34 1 39 19 35 1 40 19 36 1 41 20 37 1 42 20 38 1 43 22 39 1 44 23 40 1 45 24 41 1 @SUBSTRUCTURE 1 noname 1