@MOLECULE 50315738 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8971 -0.5709 1.5695 O.3 1 noname -0.3786 2 C1 -3.1201 -0.8871 0.8166 C.3 1 noname 0.0599 3 C2 -1.0828 -1.6063 2.2048 C.3 1 noname 0.0599 4 C3 -3.1971 -2.3642 0.2368 C.3 1 noname 0.0281 5 C4 -1.6570 -3.0530 2.0800 C.3 1 noname 0.0281 6 N1 -2.1836 -3.2410 0.7675 N.3 1 noname -0.0896 7 C5 -1.5264 -4.1230 -0.0035 C.2 1 noname 0.0414 8 N2 -0.3092 -3.7286 -0.4978 N.2 1 noname -0.2674 9 C6 -1.9776 -5.4434 -0.2226 C.2 1 noname -0.0389 10 C7 0.5198 -4.5620 -1.1866 C.2 1 noname 0.0639 11 C8 -1.1292 -6.2649 -0.9376 C.2 1 noname 0.0869 12 C9 -3.1091 -6.1788 0.1122 C.2 1 noname -0.0288 13 N3 0.0783 -5.8346 -1.3923 N.2 1 noname -0.2568 14 C10 1.7562 -4.1348 -1.6566 C.2 1 noname -0.0152 15 N4 -1.6984 -7.4705 -1.0696 N.3 1 noname -0.0059 16 C11 -2.8940 -7.4390 -0.4437 C.2 1 noname -0.1028 17 C12 2.5755 -5.0136 -2.3556 C.2 1 noname -0.0092 18 C13 2.1734 -2.8288 -1.4276 C.2 1 noname -0.0200 19 C14 -1.1455 -8.5783 -1.7443 C.3 1 noname -0.0410 20 C15 3.8119 -4.5864 -2.8257 C.2 1 noname -0.0304 21 C16 3.4098 -2.4016 -1.8976 C.2 1 noname -0.0452 22 C17 -1.5750 -8.5477 -3.2124 C.3 1 noname 0.0138 23 C18 4.2290 -3.2804 -2.5967 C.2 1 noname -0.0316 24 C19 4.6724 -5.5095 -3.5599 C.3 1 noname 0.0683 25 N5 -1.0017 -9.6964 -3.9119 N.3 1 noname -0.3077 26 O2 4.9847 -6.6227 -2.7356 O.3 1 noname -0.3915 27 C20 -1.4121 -9.6672 -5.3148 C.3 1 noname -0.0136 28 C21 0.4569 -9.6388 -3.8296 C.3 1 noname -0.0136 29 H1 -3.9159 -0.7924 1.5554 H 1 noname 0.0580 30 H2 -3.0859 -0.2105 -0.0373 H 1 noname 0.0580 31 H3 -0.1435 -1.5889 1.6522 H 1 noname 0.0580 32 H4 -1.0968 -1.3496 3.2641 H 1 noname 0.0580 33 H5 -4.1338 -2.8059 0.5768 H 1 noname 0.0459 34 H6 -2.9729 -2.3147 -0.8287 H 1 noname 0.0459 35 H7 -0.8297 -3.7581 2.1602 H 1 noname 0.0459 36 H8 -2.5142 -3.1402 2.7475 H 1 noname 0.0459 37 H9 -3.9737 -5.8418 0.6841 H 1 noname 0.0644 38 H10 -3.5732 -8.2901 -0.3951 H 1 noname 0.0792 39 H11 2.2484 -6.0377 -2.5352 H 1 noname 0.0634 40 H12 1.5309 -2.1397 -0.8794 H 1 noname 0.0630 41 H13 -0.0661 -8.4319 -1.7029 H 1 noname 0.0486 42 H14 -1.5950 -9.4544 -1.2769 H 1 noname 0.0486 43 H15 3.7369 -1.3775 -1.7180 H 1 noname 0.0622 44 H16 -2.6556 -8.6871 -3.2418 H 1 noname 0.0446 45 H17 -1.1268 -7.6646 -3.6678 H 1 noname 0.0446 46 H18 5.1986 -2.9454 -2.9652 H 1 noname 0.0626 47 H19 4.0898 -5.9005 -4.3940 H 1 noname 0.0614 48 H20 5.6142 -4.9938 -3.7473 H 1 noname 0.0614 49 H21 4.9132 -6.3676 -1.8128 H 1 noname 0.2105 50 H22 -1.5199 -10.6874 -5.6832 H 1 noname 0.0394 51 H23 -2.3654 -9.1462 -5.4037 H 1 noname 0.0394 52 H24 -0.6570 -9.1462 -5.9035 H 1 noname 0.0394 53 H25 0.7615 -9.6267 -2.7831 H 1 noname 0.0394 54 H26 0.8834 -10.5126 -4.3221 H 1 noname 0.0394 55 H27 0.8132 -8.7340 -4.3221 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 23 1 28 22 25 1 29 24 26 1 30 25 27 1 31 25 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 12 37 1 41 16 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @SUBSTRUCTURE 1 noname 1