@MOLECULE 91864458 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 10.0579 -0.4073 1.1309 O.2 1 noname -0.2772 2 O2 9.7053 -1.6906 -4.5646 O.2 1 noname -0.2462 3 O3 4.7143 7.9079 -3.8558 O.2 1 noname -0.2962 4 O4 7.3853 10.7994 -2.4146 O.3 1 noname -0.2138 5 O5 5.9944 12.2598 -1.5006 O.2 1 noname -0.2494 6 O6 0.1082 9.5902 -2.1408 O.3 1 noname -0.2189 7 O7 1.0064 11.3450 -1.1120 O.2 1 noname -0.2559 8 N1 9.1560 0.9776 -0.4248 N.3 1 noname -0.0509 9 N2 9.8803 -0.8536 -2.3979 N.3 1 noname 0.0988 10 N3 8.7127 3.7945 -1.3298 N.3 1 noname -0.1414 11 N4 10.2929 -2.4209 -0.7026 N.2 1 noname -0.1664 12 N5 10.1456 -3.1405 -2.9397 N.2 1 noname -0.1251 13 N6 5.2567 9.0591 -2.0000 N.3 1 noname -0.0694 14 N7 10.6093 -4.6717 -1.2864 N.3 1 noname -0.0944 15 C1 9.6483 1.5486 -1.6647 C.3 1 noname 0.0438 16 C2 9.6407 0.4875 -2.8199 C.3 1 noname 0.0317 17 C3 8.8412 2.6939 -2.1988 C.3 1 noname 0.0174 18 C4 9.7907 -0.1658 -0.0616 C.2 1 noname 0.0586 19 C5 10.0312 -1.1412 -1.0608 C.2 1 noname 0.0694 20 C6 8.0806 1.4617 0.4385 C.3 1 noname -0.0049 21 C7 9.9089 -1.8670 -3.3433 C.2 1 noname 0.1194 22 C8 7.8961 4.8144 -1.6471 C.2 1 noname -0.0172 23 C9 10.3524 -3.4132 -1.6369 C.2 1 noname 0.0221 24 C10 7.1234 4.7837 -2.8437 C.2 1 noname -0.0536 25 C11 7.7674 5.8988 -0.7675 C.2 1 noname -0.0536 26 C12 4.9878 10.3367 -2.5347 C.3 1 noname 0.1007 27 C13 6.1398 6.9085 -2.2987 C.2 1 noname -0.0447 28 C14 3.6196 10.7545 -1.9683 C.3 1 noname -0.0184 29 C15 6.2696 5.8044 -3.1783 C.2 1 noname -0.0197 30 C16 6.9146 6.9579 -1.0889 C.2 1 noname -0.0197 31 C17 5.3077 7.9415 -2.7407 C.2 1 noname 0.0076 32 C18 2.4604 9.7811 -2.2422 C.3 1 noname 0.0355 33 C19 6.1198 11.1829 -2.1173 C.2 1 noname 0.1440 34 C20 1.1788 10.2980 -1.7804 C.2 1 noname 0.1348 35 H1 10.6938 1.8924 -1.5226 H 1 noname 0.0499 36 H2 8.6639 0.4548 -3.3384 H 1 noname 0.0458 37 H3 10.4031 0.7818 -3.5423 H 1 noname 0.0458 38 H4 7.8436 2.2888 -2.3712 H 1 noname 0.0448 39 H5 9.2689 3.0470 -3.1438 H 1 noname 0.0448 40 H6 7.4415 0.6086 0.7277 H 1 noname 0.0399 41 H7 7.4280 2.2167 0.0206 H 1 noname 0.0399 42 H8 8.4706 1.9221 1.3431 H 1 noname 0.0399 43 H9 9.0824 3.7434 -0.4231 H 1 noname 0.1281 44 H10 7.1672 4.0192 -3.5207 H 1 noname 0.0639 45 H11 8.3129 5.9377 0.1016 H 1 noname 0.0639 46 H12 4.9813 10.3370 -3.6380 H 1 noname 0.0578 47 H13 3.3587 11.7446 -2.3421 H 1 noname 0.0293 48 H14 3.6954 10.8246 -0.8832 H 1 noname 0.0293 49 H15 5.7351 5.7612 -4.0608 H 1 noname 0.0631 50 H16 6.8805 7.7552 -0.4294 H 1 noname 0.0631 51 H17 5.4978 8.9761 -1.0632 H 1 noname 0.1322 52 H18 2.4048 9.5738 -3.3108 H 1 noname 0.0373 53 H19 2.6481 8.7961 -1.8149 H 1 noname 0.0373 54 H20 10.7313 -4.7212 -0.3254 H 1 noname 0.1273 55 H21 9.8664 -5.2381 -1.5476 H 1 noname 0.1273 56 H22 8.1199 11.3928 -2.1572 H 1 noname 0.2213 57 H23 -0.7616 9.9190 -1.8499 H 1 noname 0.2213 @BOND 1 1 18 2 2 2 21 2 3 3 31 2 4 4 33 1 5 4 56 1 6 5 33 2 7 6 34 1 8 6 57 1 9 7 34 2 10 8 15 1 11 8 18 1 12 8 20 1 13 9 16 1 14 9 19 1 15 9 21 1 16 10 17 1 17 10 22 1 18 10 43 1 19 11 19 2 20 11 23 1 21 12 21 1 22 12 23 2 23 26 13 1 24 13 31 1 25 13 51 1 26 14 23 1 27 14 54 1 28 14 55 1 29 15 16 1 30 15 17 1 31 15 35 1 32 16 36 1 33 16 37 1 34 17 38 1 35 17 39 1 36 18 19 1 37 20 40 1 38 20 41 1 39 20 42 1 40 22 24 2 41 22 25 1 42 24 29 1 43 24 44 1 44 25 30 2 45 25 45 1 46 26 28 1 47 26 33 1 48 26 46 1 49 27 29 2 50 27 30 1 51 27 31 1 52 28 32 1 53 28 47 1 54 28 48 1 55 29 49 1 56 30 50 1 57 32 34 1 58 32 52 1 59 32 53 1 @SUBSTRUCTURE 1 noname 1