@MOLECULE 125397 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 8.8291 1.9571 -1.6110 O.3 1 noname -0.2487 2 C1 7.5747 1.4593 -1.5781 C.2 1 noname 0.0326 3 C2 8.8069 3.3224 -1.2215 C.3 1 noname 0.0440 4 N1 7.1129 0.8859 -0.4077 N.2 1 noname -0.2277 5 C3 6.7791 1.5407 -2.7365 C.2 1 noname 0.0028 6 C4 5.8357 0.3904 -0.2605 C.2 1 noname 0.0077 7 C5 5.4685 1.0054 -2.5780 C.2 1 noname -0.0265 8 C6 4.9378 0.4668 -1.3681 C.2 1 noname -0.0101 9 N2 3.6214 0.0404 -1.2261 N.3 1 noname 0.0127 10 C7 2.3446 -0.0941 -1.7803 C.2 1 noname 0.0599 11 N3 1.6962 -0.9313 -0.9107 N.2 1 noname -0.2429 12 C8 1.6196 0.3793 -2.9553 C.2 1 noname 0.0036 13 C9 0.4233 -1.4054 -1.0665 C.2 1 noname 0.0443 14 C10 2.0200 1.2619 -4.0153 C.2 1 noname 0.0827 15 C11 0.2907 -0.1284 -3.1016 C.2 1 noname 0.0041 16 C12 -0.3333 -1.0160 -2.2142 C.2 1 noname -0.0272 17 C13 -0.1582 -2.2981 -0.1151 C.2 1 noname -0.0124 18 N4 1.2267 1.4215 -5.1293 N.2 1 noname -0.2178 19 N5 3.1944 1.9508 -3.9728 N.2 1 noname -0.2392 20 C14 -1.6576 -1.5085 -2.4455 C.2 1 noname -0.0419 21 C15 -1.4800 -2.7977 -0.3331 C.2 1 noname -0.0471 22 C16 1.6087 2.1946 -6.1759 C.2 1 noname 0.0963 23 C17 3.6021 2.7236 -5.0209 C.2 1 noname 0.0686 24 C18 -2.2208 -2.4092 -1.4855 C.2 1 noname -0.0588 25 N6 2.8076 2.8269 -6.1224 N.2 1 noname -0.2281 26 N7 0.8141 2.3319 -7.2462 N.3 1 noname -0.0772 27 C19 4.8770 3.4325 -4.9622 C.3 1 noname 0.0696 28 H1 8.8058 3.3899 -0.1336 H 1 noname 0.0535 29 H2 9.6888 3.8272 -1.6159 H 1 noname 0.0535 30 H3 7.9091 3.7982 -1.6159 H 1 noname 0.0535 31 H4 7.1429 1.9764 -3.6670 H 1 noname 0.0667 32 H5 5.5466 -0.0455 0.6957 H 1 noname 0.0857 33 H6 4.8191 1.0083 -3.4534 H 1 noname 0.0641 34 H7 3.5683 -0.3496 -0.2960 H 1 noname 0.1358 35 H8 -0.2971 0.1883 -3.9632 H 1 noname 0.0638 36 H9 0.4026 -2.5958 0.7709 H 1 noname 0.0645 37 H10 -2.2213 -1.2060 -3.3281 H 1 noname 0.0629 38 H11 -1.9278 -3.4824 0.3872 H 1 noname 0.0623 39 H12 -3.2259 -2.8041 -1.6337 H 1 noname 0.0622 40 H13 -0.1876 2.3836 -7.1281 H 1 noname 0.1273 41 H14 1.2170 2.3836 -8.1709 H 1 noname 0.1273 42 H15 5.1582 3.5889 -3.9208 H 1 noname 0.0312 43 H16 5.6449 2.8412 -5.4610 H 1 noname 0.0312 44 H17 4.7798 4.3968 -5.4610 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 1 17 13 17 2 18 14 18 2 19 14 19 1 20 15 16 1 21 16 20 2 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 24 2 27 22 25 2 28 22 26 1 29 23 27 1 30 23 25 1 31 3 28 1 32 3 29 1 33 3 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 15 35 1 39 17 36 1 40 20 37 1 41 21 38 1 42 24 39 1 43 26 40 1 44 26 41 1 45 27 42 1 46 27 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1