@MOLECULE 68617604 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 -7.0997 -2.5097 6.1112 O.2 1 noname -0.2894 2 O2 -10.2631 -2.8916 2.3337 O.2 1 noname -0.2959 3 N1 -9.1286 -1.3614 3.5188 N.3 1 noname -0.0701 4 N2 -6.3634 -1.9223 3.8897 N.3 1 noname -0.0705 5 N3 0.0058 0.8600 0.1254 N.2 1 noname -0.2414 6 N4 -2.0979 0.6520 0.4504 N.2 1 noname -0.1022 7 N5 -0.4394 1.8852 0.7781 N.3 1 noname 0.0472 8 N6 -1.7089 1.7577 0.9819 N.2 1 noname -0.1772 9 C1 -8.4782 -1.0027 4.7173 C.3 1 noname 0.0988 10 C2 -9.4107 -1.0493 5.9104 C.3 1 noname -0.0259 11 C3 -8.1930 0.4913 4.5732 C.3 1 noname -0.0259 12 C4 -10.3995 0.0547 5.5646 C.3 1 noname -0.0509 13 C5 -9.5792 1.1332 4.8263 C.3 1 noname -0.0509 14 C6 -7.2759 -1.8962 5.0365 C.2 1 noname 0.0489 15 C7 -9.6865 -2.5735 3.3962 C.2 1 noname 0.0412 16 C8 -9.6211 -3.5227 4.5036 C.3 1 noname 0.0212 17 C9 -5.2505 -2.8255 4.2117 C.3 1 noname 0.0278 18 C10 -8.8881 -4.7866 4.0493 C.3 1 noname -0.0453 19 C11 -4.3416 -2.8096 3.0613 C.2 1 noname -0.0434 20 C12 -8.8195 -5.7813 5.2099 C.3 1 noname -0.0557 21 C13 -4.5821 -3.7282 1.9899 C.2 1 noname -0.0477 22 C14 -3.2906 -1.8449 3.0580 C.2 1 noname -0.0477 23 C15 -8.0866 -7.0451 4.7556 C.3 1 noname -0.0654 24 C16 -3.7613 -3.6001 0.8354 C.2 1 noname -0.0411 25 C17 -2.4723 -1.7803 1.9056 C.2 1 noname -0.0411 26 C18 -2.7202 -2.5958 0.7398 C.2 1 noname -0.0389 27 C19 -1.9371 -2.3603 -0.5091 C.2 1 noname 0.0053 28 C20 -1.0796 -1.2050 -0.8006 C.2 1 noname -0.0053 29 C21 -2.0410 -3.3450 -1.5673 C.2 1 noname -0.0359 30 C22 -0.2825 -1.1310 -1.9900 C.2 1 noname -0.0100 31 C23 -1.3089 -3.2319 -2.7717 C.2 1 noname -0.0332 32 C24 -1.0342 0.0321 -0.0812 C.2 1 noname 0.1360 33 C25 -0.4142 -2.1462 -2.9685 C.2 1 noname -0.0487 34 H1 -7.8751 0.7037 3.5525 H 1 noname 0.0290 35 H2 -7.4933 0.8089 5.3463 H 1 noname 0.0290 36 H3 -9.9288 -2.0082 5.9293 H 1 noname 0.0290 37 H4 -8.8652 -0.8043 6.8217 H 1 noname 0.0290 38 H5 -10.0539 1.3607 3.8718 H 1 noname 0.0267 39 H6 -11.1655 -0.3396 4.8970 H 1 noname 0.0267 40 H7 -10.9421 0.4550 6.4210 H 1 noname 0.0267 41 H8 -9.4450 2.0380 5.4191 H 1 noname 0.0267 42 H9 -9.1721 -0.7308 2.7830 H 1 noname 0.1321 43 H10 -6.4750 -1.4289 3.0620 H 1 noname 0.1314 44 H11 -10.6314 -3.7824 4.8198 H 1 noname 0.0361 45 H12 -9.0840 -3.0713 5.3378 H 1 noname 0.0361 46 H13 -5.6331 -3.8356 4.3585 H 1 noname 0.0483 47 H14 -4.8044 -2.4496 5.1324 H 1 noname 0.0483 48 H15 -9.4252 -5.2380 3.2151 H 1 noname 0.0271 49 H16 -7.8778 -4.5269 3.7332 H 1 noname 0.0271 50 H17 -9.8298 -6.0409 5.5260 H 1 noname 0.0264 51 H18 -8.2825 -5.3298 6.0441 H 1 noname 0.0264 52 H19 -5.3086 -4.4415 2.0516 H 1 noname 0.0626 53 H20 -3.1354 -1.2267 3.8543 H 1 noname 0.0626 54 H21 -8.0377 -7.7538 5.5824 H 1 noname 0.0230 55 H22 -8.6236 -7.4966 3.9214 H 1 noname 0.0230 56 H23 -7.0763 -6.7855 4.4394 H 1 noname 0.0230 57 H24 -3.9097 -4.2345 0.0506 H 1 noname 0.0629 58 H25 -1.6812 -1.1366 1.8980 H 1 noname 0.0629 59 H26 -2.6614 -4.1444 -1.4393 H 1 noname 0.0629 60 H27 0.3695 -0.3591 -2.1293 H 1 noname 0.0630 61 H28 -1.4238 -3.9335 -3.5031 H 1 noname 0.0622 62 H29 0.1392 -2.0973 -3.8239 H 1 noname 0.0622 63 H30 0.0995 2.6369 1.0705 H 1 noname 0.2008 @BOND 1 1 14 2 2 2 15 2 3 3 9 1 4 3 15 1 5 3 42 1 6 4 14 1 7 4 17 1 8 4 43 1 9 5 7 1 10 5 32 2 11 6 8 2 12 6 32 1 13 7 8 1 14 7 63 1 15 9 10 1 16 9 11 1 17 9 14 1 18 10 12 1 19 10 36 1 20 10 37 1 21 11 13 1 22 11 34 1 23 11 35 1 24 12 13 1 25 12 39 1 26 12 40 1 27 13 38 1 28 13 41 1 29 15 16 1 30 16 18 1 31 16 44 1 32 16 45 1 33 17 19 1 34 17 46 1 35 17 47 1 36 18 20 1 37 18 48 1 38 18 49 1 39 19 21 2 40 19 22 1 41 20 23 1 42 20 50 1 43 20 51 1 44 21 24 1 45 21 52 1 46 22 25 2 47 22 53 1 48 23 54 1 49 23 55 1 50 23 56 1 51 24 26 2 52 24 57 1 53 25 26 1 54 25 58 1 55 26 27 1 56 27 28 1 57 27 29 2 58 28 30 2 59 28 32 1 60 29 31 1 61 29 59 1 62 30 33 1 63 30 60 1 64 31 33 2 65 31 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1