@MOLECULE 172294 43 46 1 SMALL USER_CHARGES @ATOM 1 N1 4.6081 -3.7597 2.4045 N.2 1 noname -0.2633 2 C1 5.2372 -4.5130 1.4293 C.2 1 noname 0.0172 3 C2 3.7604 -2.7112 2.1336 C.2 1 noname 0.0129 4 N2 6.0668 -5.5000 1.7941 N.3 1 noname -0.1209 5 C3 5.0206 -4.2606 0.0528 C.2 1 noname -0.0315 6 C4 3.5396 -2.3731 0.7716 C.2 1 noname -0.0258 7 C5 4.1443 -3.1748 -0.2491 C.2 1 noname -0.0244 8 C6 2.8561 -1.3270 0.4595 C.1 1 noname -0.0287 9 C7 2.1171 -0.4303 0.1772 C.1 1 noname -0.0195 10 C8 1.1869 0.4312 -0.1196 C.2 1 noname 0.0135 11 C9 -0.2398 0.1261 -0.2636 C.2 1 noname -0.0048 12 C10 1.7004 1.7419 -0.2977 C.2 1 noname 0.0206 13 C11 -0.8474 -1.2127 -0.0881 C.2 1 noname -0.0153 14 C12 -1.1073 1.2364 -0.5969 C.2 1 noname -0.0207 15 N3 0.7958 2.7174 -0.6133 N.2 1 noname -0.2596 16 C13 3.1233 2.0342 -0.1514 C.3 1 noname 0.0382 17 C14 -2.2507 -1.5014 -0.2221 C.2 1 noname 0.0098 18 C15 -0.0238 -2.3293 0.2769 C.2 1 noname -0.0285 19 C16 -0.5534 2.5231 -0.7658 C.2 1 noname -0.0093 20 N4 -2.6926 -2.7898 -0.0297 N.2 1 noname -0.2553 21 C17 -0.4558 -3.6377 0.4928 C.2 1 noname -0.0267 22 C18 -1.8423 -3.8329 0.2809 C.2 1 noname 0.0031 23 C19 -2.3960 -5.2010 0.4147 C.3 1 noname 0.0462 24 C20 -3.1378 -5.6469 -0.8566 C.3 1 noname -0.0442 25 C21 -1.7977 -6.2878 -0.5046 C.3 1 noname -0.0442 26 H1 3.2874 -2.1754 2.9566 H 1 noname 0.0853 27 H2 5.7100 -6.4348 1.9316 H 1 noname 0.1257 28 H3 7.0491 -5.3091 1.9316 H 1 noname 0.1257 29 H4 5.4964 -4.8615 -0.7222 H 1 noname 0.0656 30 H5 3.9297 -2.9505 -1.2940 H 1 noname 0.0637 31 H6 -2.1819 1.1029 -0.7213 H 1 noname 0.0645 32 H7 3.3765 2.0862 0.9075 H 1 noname 0.0296 33 H8 3.7070 1.2455 -0.6263 H 1 noname 0.0296 34 H9 3.3488 2.9891 -0.6263 H 1 noname 0.0296 35 H10 -2.9862 -0.7367 -0.4717 H 1 noname 0.0845 36 H11 1.0463 -2.1658 0.4040 H 1 noname 0.0630 37 H12 -1.1776 3.3803 -1.0180 H 1 noname 0.0839 38 H13 0.2253 -4.4320 0.7982 H 1 noname 0.0642 39 H14 -2.5850 -5.1253 1.4855 H 1 noname 0.0368 40 H15 -4.0153 -6.2731 -0.6953 H 1 noname 0.0273 41 H16 -3.1176 -4.9404 -1.6864 H 1 noname 0.0273 42 H17 -0.9513 -5.9757 -1.1164 H 1 noname 0.0273 43 H18 -1.8491 -7.3084 -0.1253 H 1 noname 0.0273 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 3 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 2 20 15 19 1 21 17 20 1 22 18 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 24 25 1 29 3 26 1 30 4 27 1 31 4 28 1 32 5 29 1 33 7 30 1 34 14 31 1 35 16 32 1 36 16 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1