@MOLECULE 50389063 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.4739 4.2702 0.6725 O.2 1 noname -0.2904 2 C1 5.4504 3.8481 1.2529 C.2 1 noname 0.0582 3 N1 5.1815 2.5143 1.2808 N.3 1 noname 0.0397 4 C2 4.5673 4.7538 1.8828 C.2 1 noname 0.0684 5 C3 4.0831 1.9763 1.9021 C.2 1 noname -0.0088 6 C4 3.4469 4.1630 2.5178 C.2 1 noname -0.0240 7 N2 3.2337 2.8209 2.5225 N.2 1 noname -0.2272 8 C5 3.7481 0.5620 1.9330 C.3 1 noname 0.0571 9 N3 2.4444 4.8666 3.0588 N.3 1 noname -0.1067 10 C6 3.6501 0.1082 3.3217 C.2 1 noname -0.0314 11 C7 2.4829 5.2368 4.4520 C.3 1 noname 0.0281 12 C8 1.2538 4.9310 2.2730 C.3 1 noname 0.0281 13 N4 4.7078 -0.3391 4.0215 N.2 1 noname -0.2248 14 N5 2.5153 0.1387 4.0524 N.3 1 noname -0.0291 15 C9 1.0538 5.1770 5.1431 C.3 1 noname 0.0599 16 C10 0.1229 4.1340 3.0162 C.3 1 noname 0.0599 17 C11 4.2471 -0.6114 5.2498 C.2 1 noname 0.0113 18 C12 2.8780 -0.3036 5.2563 C.2 1 noname -0.0499 19 C13 1.2321 0.5475 3.6349 C.3 1 noname -0.0576 20 O2 0.0844 4.3075 4.4717 O.3 1 noname -0.3786 21 C14 4.9592 -1.1156 6.3614 C.2 1 noname -0.0062 22 C15 2.1093 -0.4775 6.4309 C.2 1 noname -0.0193 23 C16 4.1705 -1.2860 7.5323 C.2 1 noname -0.0303 24 C17 2.7556 -0.9762 7.6195 C.2 1 noname -0.0262 25 C18 1.9992 -1.1471 8.8733 C.2 1 noname -0.0407 26 C19 2.6326 -1.6580 10.0769 C.2 1 noname -0.0469 27 C20 0.5879 -0.8057 8.9726 C.2 1 noname -0.0469 28 C21 1.9240 -1.8242 11.3040 C.2 1 noname -0.0575 29 C22 -0.1548 -0.9579 10.1807 C.2 1 noname -0.0575 30 C23 0.5404 -1.4669 11.3205 C.2 1 noname -0.0598 31 H1 5.8292 1.8929 0.8177 H 1 noname 0.1386 32 H2 4.7380 5.8303 1.8792 H 1 noname 0.0708 33 H3 2.7527 0.4681 1.4988 H 1 noname 0.0423 34 H4 4.5897 0.0327 1.4862 H 1 noname 0.0423 35 H5 3.1098 4.4746 4.9148 H 1 noname 0.0459 36 H6 2.8067 6.2776 4.4441 H 1 noname 0.0459 37 H7 0.9785 5.9855 2.2519 H 1 noname 0.0459 38 H8 1.4919 4.4113 1.3449 H 1 noname 0.0459 39 H9 1.1883 4.7168 6.1220 H 1 noname 0.0580 40 H10 0.6158 6.1720 5.0642 H 1 noname 0.0580 41 H11 -0.8281 4.5425 2.6744 H 1 noname 0.0580 42 H12 0.3415 3.0749 2.8803 H 1 noname 0.0580 43 H13 0.6115 0.7452 4.5089 H 1 noname 0.0436 44 H14 1.3165 1.4547 3.0366 H 1 noname 0.0436 45 H15 0.7762 -0.2413 3.0366 H 1 noname 0.0436 46 H16 6.0224 -1.3521 6.3194 H 1 noname 0.0646 47 H17 1.0470 -0.2337 6.4205 H 1 noname 0.0649 48 H18 4.6797 -1.6764 8.4134 H 1 noname 0.0629 49 H19 3.6882 -1.9291 10.0585 H 1 noname 0.0629 50 H20 0.0619 -0.4175 8.1004 H 1 noname 0.0629 51 H21 2.4205 -2.2093 12.1946 H 1 noname 0.0622 52 H22 -1.2116 -0.6957 10.2308 H 1 noname 0.0622 53 H23 -0.0135 -1.5891 12.2513 H 1 noname 0.0622 @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 21 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 2 33 28 30 2 34 29 30 1 35 3 31 1 36 4 32 1 37 8 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1