@MOLECULE 115907 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.9044 -0.7998 5.9047 O.2 1 noname -0.2921 2 C1 2.4606 0.1135 5.1757 C.2 1 noname 0.0269 3 N1 3.0601 1.4823 5.2689 N.3 1 noname -0.0646 4 C2 1.3574 -0.1798 4.2417 C.2 1 noname 0.0246 5 C3 3.3723 1.8142 6.6895 C.3 1 noname 0.0217 6 C4 2.4646 2.6409 4.5210 C.3 1 noname 0.0062 7 C5 1.7371 -0.8128 3.0246 C.2 1 noname 0.0466 8 C6 0.0028 0.1549 4.5702 C.2 1 noname -0.0019 9 C7 2.0974 2.2270 7.4898 C.3 1 noname 0.0223 10 C8 1.1803 3.2339 5.1782 C.3 1 noname -0.0384 11 O2 3.0243 -1.1406 2.7833 O.3 1 noname -0.2683 12 C9 0.7222 -1.0888 2.0729 C.2 1 noname 0.0106 13 C10 -1.0037 -0.1265 3.5982 C.2 1 noname -0.0298 14 N2 2.4869 2.7536 8.7970 N.3 1 noname -0.3051 15 C11 1.2718 3.3120 6.7344 C.3 1 noname -0.0351 16 C12 3.6757 -0.0565 2.1377 C.3 1 noname 0.0423 17 C13 -0.6457 -0.7505 2.3334 C.2 1 noname -0.0055 18 C14 3.2143 1.7256 9.5396 C.3 1 noname -0.0133 19 C15 1.2903 3.1390 9.5434 C.3 1 noname -0.0133 20 C16 -1.6447 -1.0087 1.3148 C.2 1 noname 0.0476 21 N3 -2.7105 -0.1423 1.3279 N.2 1 noname -0.2225 22 C17 -1.6145 -2.0511 0.3148 C.2 1 noname 0.0404 23 C18 -3.7667 -0.2095 0.4657 C.2 1 noname 0.0454 24 C19 -0.6949 -2.9830 0.1086 C.1 1 noname -0.0101 25 C20 -2.7146 -2.1024 -0.5584 C.2 1 noname 0.0369 26 N4 -3.7362 -1.2079 -0.4636 N.2 1 noname -0.2312 27 C21 0.1207 -3.8448 -0.1116 C.1 1 noname -0.0269 28 C22 -2.7627 -3.1363 -1.5882 C.3 1 noname 0.0467 29 C23 1.0289 -4.7903 -0.3403 C.2 1 noname -0.0258 30 C24 -4.0072 -4.0025 -1.3835 C.3 1 noname -0.0597 31 C25 2.2838 -4.7561 0.3441 C.2 1 noname 0.0129 32 C26 0.7789 -5.8590 -1.2651 C.2 1 noname -0.0243 33 N5 3.1895 -5.7632 0.0715 N.2 1 noname -0.2633 34 C27 1.7291 -6.8884 -1.5308 C.2 1 noname -0.0315 35 C28 2.9564 -6.7949 -0.8171 C.2 1 noname 0.0173 36 N6 3.9026 -7.7238 -1.0103 N.3 1 noname -0.1209 37 H1 3.7390 0.8866 7.1292 H 1 noname 0.0452 38 H2 4.0197 2.6900 6.6462 H 1 noname 0.0452 39 H3 3.2224 3.4232 4.5621 H 1 noname 0.0435 40 H4 2.1580 2.2290 3.5595 H 1 noname 0.0435 41 H5 -0.2534 0.6085 5.5276 H 1 noname 0.0631 42 H6 1.4814 1.3464 7.6724 H 1 noname 0.0480 43 H7 1.1121 4.2640 4.8285 H 1 noname 0.0280 44 H8 0.3779 2.5296 4.9588 H 1 noname 0.0280 45 H9 0.9964 -1.5656 1.1318 H 1 noname 0.0657 46 H10 -2.0387 0.1333 3.8203 H 1 noname 0.0629 47 H11 0.2478 3.1729 7.0810 H 1 noname 0.0283 48 H12 1.7931 4.2478 6.9362 H 1 noname 0.0283 49 H13 4.0831 0.6213 2.8878 H 1 noname 0.0535 50 H14 4.4849 -0.4378 1.5148 H 1 noname 0.0535 51 H15 2.9592 0.4790 1.5148 H 1 noname 0.0535 52 H16 3.0936 1.8962 10.6094 H 1 noname 0.0394 53 H17 2.8194 0.7430 9.2815 H 1 noname 0.0394 54 H18 4.2724 1.7711 9.2815 H 1 noname 0.0394 55 H19 1.4922 3.0740 10.6125 H 1 noname 0.0394 56 H20 1.0160 4.1623 9.2870 H 1 noname 0.0394 57 H21 0.4704 2.4681 9.2870 H 1 noname 0.0394 58 H22 -4.5935 0.4990 0.5167 H 1 noname 0.1061 59 H23 -2.8798 -2.6104 -2.5357 H 1 noname 0.0329 60 H24 -1.8905 -3.7680 -1.4196 H 1 noname 0.0329 61 H25 -4.1899 -4.1297 -0.3165 H 1 noname 0.0234 62 H26 -4.8675 -3.5170 -1.8441 H 1 noname 0.0234 63 H27 -3.8507 -4.9779 -1.8441 H 1 noname 0.0234 64 H28 2.5451 -3.9770 1.0601 H 1 noname 0.0853 65 H29 -0.1761 -5.8903 -1.7895 H 1 noname 0.0637 66 H30 1.5299 -7.6960 -2.2352 H 1 noname 0.0656 67 H31 3.6465 -8.6980 -1.0831 H 1 noname 0.1257 68 H32 4.8720 -7.4496 -1.0831 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 17 1 19 14 18 1 20 14 19 1 21 17 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 1 26 22 25 2 27 23 26 2 28 24 27 3 29 25 28 1 30 25 26 1 31 27 29 1 32 28 30 1 33 29 31 2 34 29 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 8 41 1 45 9 42 1 46 10 43 1 47 10 44 1 48 12 45 1 49 13 46 1 50 15 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 16 51 1 55 18 52 1 56 18 53 1 57 18 54 1 58 19 55 1 59 19 56 1 60 19 57 1 61 23 58 1 62 28 59 1 63 28 60 1 64 30 61 1 65 30 62 1 66 30 63 1 67 31 64 1 68 32 65 1 69 34 66 1 70 36 67 1 71 36 68 1 @SUBSTRUCTURE 1 noname 1