@MOLECULE 50389039 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 4.9110 5.7355 -2.5928 O.2 1 noname -0.2904 2 C1 5.0095 4.5109 -2.3622 C.2 1 noname 0.0582 3 N1 5.6708 4.0687 -1.2410 N.3 1 noname 0.0397 4 C2 4.4439 3.5745 -3.2490 C.2 1 noname 0.0684 5 C3 5.8041 2.7390 -0.9264 C.2 1 noname -0.0088 6 C4 4.6192 2.2048 -2.8918 C.2 1 noname -0.0240 7 N2 5.2709 1.8314 -1.7590 N.2 1 noname -0.2272 8 C5 6.5084 2.2052 0.2460 C.3 1 noname 0.0569 9 N3 4.2710 1.1711 -3.6666 N.3 1 noname -0.1067 10 C6 5.6068 1.3604 1.0432 C.2 1 noname -0.0358 11 C7 2.9496 0.5745 -3.5976 C.3 1 noname 0.0281 12 C8 5.3570 0.5340 -4.3838 C.3 1 noname 0.0281 13 N4 4.8195 1.8593 2.0157 N.2 1 noname -0.2278 14 N5 5.4354 0.0316 0.8681 N.3 1 noname -0.0396 15 C9 2.9893 -1.0034 -3.7175 C.3 1 noname 0.0599 16 C10 5.5025 -0.9340 -3.8552 C.3 1 noname 0.0599 17 C11 4.1190 0.8216 2.4798 C.2 1 noname 0.0027 18 C12 4.5021 -0.3329 1.7611 C.2 1 noname -0.0590 19 O2 4.2742 -1.6613 -3.5118 O.3 1 noname -0.3786 20 C13 3.1418 0.7812 3.5152 C.2 1 noname -0.0125 21 C14 3.9391 -1.6113 2.0236 C.2 1 noname -0.0377 22 C15 2.5716 -0.4970 3.7932 C.2 1 noname -0.0476 23 C16 2.9607 -1.6686 3.0649 C.2 1 noname -0.0446 24 C17 2.3438 -2.9503 3.3939 C.3 1 noname -0.0003 25 H1 6.0778 4.7527 -0.6193 H 1 noname 0.1386 26 H2 3.9096 3.8871 -4.1462 H 1 noname 0.0708 27 H3 7.2934 1.5514 -0.1340 H 1 noname 0.0422 28 H4 6.7665 3.0610 0.8698 H 1 noname 0.0422 29 H5 2.5906 0.8219 -2.5986 H 1 noname 0.0459 30 H6 2.4300 0.9605 -4.4746 H 1 noname 0.0459 31 H7 5.0383 0.4930 -5.4254 H 1 noname 0.0459 32 H8 6.2554 1.0872 -4.1101 H 1 noname 0.0459 33 H9 5.9081 -0.5666 0.2056 H 1 noname 0.1540 34 H10 2.3744 -1.3952 -2.9072 H 1 noname 0.0580 35 H11 2.7463 -1.2456 -4.7521 H 1 noname 0.0580 36 H12 5.9234 -1.5150 -4.6758 H 1 noname 0.0580 37 H13 6.0343 -0.8668 -2.9061 H 1 noname 0.0580 38 H14 2.8474 1.6764 4.0631 H 1 noname 0.0646 39 H15 4.2397 -2.4947 1.4602 H 1 noname 0.0645 40 H16 1.8217 -0.5802 4.5798 H 1 noname 0.0626 41 H17 2.2907 -3.0607 4.4770 H 1 noname 0.0279 42 H18 1.3381 -2.9876 2.9751 H 1 noname 0.0279 43 H19 2.9420 -3.7596 2.9751 H 1 noname 0.0279 @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 15 19 1 20 16 19 1 21 17 20 1 22 17 18 2 23 18 21 1 24 20 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 3 25 1 29 4 26 1 30 8 27 1 31 8 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 24 41 1 45 24 42 1 46 24 43 1 @SUBSTRUCTURE 1 noname 1