@MOLECULE 50389070 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 5.6412 2.0807 -3.1203 O.2 1 noname -0.2904 2 C1 5.7097 2.3852 -1.9099 C.2 1 noname 0.0582 3 N1 5.7954 1.4026 -0.9542 N.3 1 noname 0.0397 4 C2 5.6994 3.7465 -1.5155 C.2 1 noname 0.0684 5 C3 5.8819 1.6744 0.3858 C.2 1 noname -0.0088 6 C4 5.7921 3.9970 -0.1220 C.2 1 noname -0.0240 7 N2 5.8998 2.9593 0.7819 N.2 1 noname -0.2272 8 C5 6.0063 0.7382 1.5038 C.3 1 noname 0.0571 9 N3 5.6742 5.2311 0.4312 N.3 1 noname -0.1067 10 C6 5.0675 -0.3759 1.7198 C.2 1 noname -0.0299 11 C7 6.7896 6.1436 0.5919 C.3 1 noname 0.0281 12 C8 4.4211 5.5272 1.0801 C.3 1 noname 0.0281 13 N4 5.6670 -1.5228 2.0723 N.2 1 noname -0.2244 14 N5 3.6969 -0.5025 1.7330 N.3 1 noname -0.0265 15 C9 6.8241 6.8596 2.0042 C.3 1 noname 0.0599 16 C10 4.6657 5.6591 2.6197 C.3 1 noname 0.0599 17 C11 4.6994 -2.4087 2.3351 C.2 1 noname 0.0111 18 C12 3.4566 -1.7707 2.1316 C.2 1 noname -0.0525 19 C13 2.6466 0.4282 1.3629 C.3 1 noname -0.0429 20 O2 5.8862 6.3588 3.0221 O.3 1 noname -0.3786 21 C14 4.8334 -3.7558 2.7542 C.2 1 noname -0.0105 22 C15 2.2308 -2.4974 2.3458 C.2 1 noname -0.0324 23 C16 2.3050 0.1657 -0.1493 C.3 1 noname -0.0341 24 C17 2.9409 1.9115 1.7769 C.3 1 noname -0.0341 25 C18 3.6145 -4.4691 2.9678 C.2 1 noname -0.0439 26 C19 2.3381 -3.8507 2.7663 C.2 1 noname -0.0473 27 C20 1.6397 1.3424 -0.9175 C.3 1 noname -0.0515 28 C21 2.3022 3.0036 0.8682 C.3 1 noname -0.0515 29 C22 2.3946 2.6677 -0.6464 C.3 1 noname -0.0531 30 H1 5.7947 0.4369 -1.2499 H 1 noname 0.1386 31 H2 5.6245 4.5549 -2.2428 H 1 noname 0.0708 32 H3 6.9621 0.2463 1.3234 H 1 noname 0.0423 33 H4 5.8750 1.3680 2.3836 H 1 noname 0.0423 34 H5 7.6697 5.5039 0.5263 H 1 noname 0.0459 35 H6 6.6169 6.9120 -0.1617 H 1 noname 0.0459 36 H7 4.1185 6.5020 0.6976 H 1 noname 0.0459 37 H8 3.7909 4.6547 0.9079 H 1 noname 0.0459 38 H9 7.8047 6.6562 2.4344 H 1 noname 0.0580 39 H10 6.5031 7.8885 1.8415 H 1 noname 0.0580 40 H11 3.8632 6.2844 3.0111 H 1 noname 0.0580 41 H12 4.8044 4.6478 3.0018 H 1 noname 0.0580 42 H13 1.7877 0.1797 1.9864 H 1 noname 0.0509 43 H14 5.8113 -4.2139 2.9028 H 1 noname 0.0645 44 H15 1.2539 -2.0381 2.1946 H 1 noname 0.0643 45 H16 3.2644 0.0110 -0.6429 H 1 noname 0.0285 46 H17 1.5591 -0.6291 -0.1466 H 1 noname 0.0285 47 H18 2.4746 2.0409 2.7536 H 1 noname 0.0285 48 H19 4.0178 2.0383 1.6659 H 1 noname 0.0285 49 H20 3.6594 -5.5089 3.2919 H 1 noname 0.0623 50 H21 1.4267 -4.4237 2.9369 H 1 noname 0.0623 51 H22 1.7614 1.1292 -1.9795 H 1 noname 0.0267 52 H23 0.6415 1.4639 -0.4969 H 1 noname 0.0267 53 H24 1.2392 3.0118 1.1090 H 1 noname 0.0267 54 H25 2.9006 3.9032 1.0127 H 1 noname 0.0267 55 H26 3.4459 2.4824 -0.8668 H 1 noname 0.0266 56 H27 1.8562 3.4518 -1.1787 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 20 1 22 17 21 1 23 17 18 2 24 18 22 1 25 19 23 1 26 19 24 1 27 21 25 2 28 22 26 2 29 23 27 1 30 24 28 1 31 25 26 1 32 27 29 1 33 28 29 1 34 3 30 1 35 4 31 1 36 8 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 19 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @SUBSTRUCTURE 1 noname 1