@MOLECULE 50305300 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.3097 -2.9412 -1.2884 O.3 1 noname -0.3786 2 C1 2.2510 -1.9701 -0.1889 C.3 1 noname 0.0599 3 C2 1.2371 -3.0561 -2.2860 C.3 1 noname 0.0599 4 C3 0.8180 -1.5468 0.2706 C.3 1 noname 0.0282 5 C4 -0.0601 -2.2490 -1.9820 C.3 1 noname 0.0282 6 N1 -0.2126 -2.1497 -0.5528 N.3 1 noname -0.0797 7 C5 -1.3415 -2.7308 -0.0200 C.2 1 noname 0.0742 8 N2 -1.3893 -4.1080 0.0558 N.2 1 noname -0.2563 9 C6 -2.5147 -2.0158 0.3385 C.2 1 noname 0.0092 10 C7 -2.4995 -4.8190 0.4136 C.2 1 noname 0.0678 11 N3 -2.8403 -0.7200 0.3769 N.2 1 noname -0.2218 12 C8 -3.6450 -2.7634 0.6992 C.2 1 noname 0.1234 13 N4 -3.6327 -4.1266 0.7232 N.2 1 noname -0.2449 14 C9 -2.4747 -6.2080 0.4609 C.2 1 noname -0.0099 15 C10 -4.1330 -0.6618 0.7687 C.2 1 noname -0.0425 16 N5 -4.6305 -1.9026 0.9684 N.3 1 noname 0.0174 17 C11 -3.6161 -6.9114 0.8277 C.2 1 noname 0.0063 18 C12 -1.3085 -6.8936 0.1413 C.2 1 noname -0.0332 19 C13 -5.9390 -2.2264 1.3819 C.3 1 noname -0.0327 20 C14 -3.5913 -8.3004 0.8749 C.2 1 noname 0.0106 21 C15 -1.2837 -8.2825 0.1885 C.2 1 noname -0.0397 22 C16 -5.9898 -2.2911 2.9097 C.3 1 noname -0.0214 23 C17 -6.3361 -3.5848 0.8006 C.3 1 noname -0.0214 24 O2 -4.6999 -8.9835 1.2311 O.3 1 noname -0.2851 25 C18 -2.4251 -8.9860 0.5553 C.2 1 noname -0.0156 26 C19 -7.4097 -2.6424 3.3584 C.3 1 noname -0.0030 27 C20 -7.7560 -3.9362 1.2492 C.3 1 noname -0.0030 28 N6 -8.1702 -3.6196 2.6029 N.3 1 noname -0.3165 29 H1 2.7068 -2.4926 0.6522 H 1 noname 0.0580 30 H2 2.7244 -1.0772 -0.5971 H 1 noname 0.0580 31 H3 1.6659 -2.6260 -3.1912 H 1 noname 0.0580 32 H4 0.9603 -4.1101 -2.2617 H 1 noname 0.0580 33 H5 0.6562 -1.9577 1.2671 H 1 noname 0.0459 34 H6 0.7204 -0.4746 0.1007 H 1 noname 0.0459 35 H7 0.0825 -1.2273 -2.3341 H 1 noname 0.0459 36 H8 -0.9140 -2.8308 -2.3291 H 1 noname 0.0459 37 H9 -4.6977 0.2605 0.9050 H 1 noname 0.1016 38 H10 -4.5306 -6.3738 1.0783 H 1 noname 0.0657 39 H11 -0.4135 -6.3420 -0.1463 H 1 noname 0.0630 40 H12 -6.5668 -1.4247 0.9932 H 1 noname 0.0511 41 H13 -0.3693 -8.8202 -0.0621 H 1 noname 0.0623 42 H14 -5.3502 -3.1207 3.2110 H 1 noname 0.0298 43 H15 -5.7846 -1.2845 3.2742 H 1 noname 0.0298 44 H16 -6.3686 -3.4662 -0.2825 H 1 noname 0.0298 45 H17 -5.6725 -4.3248 1.2481 H 1 noname 0.0298 46 H18 -4.7593 -9.0202 2.1886 H 1 noname 0.2181 47 H19 -2.4057 -10.0752 0.5923 H 1 noname 0.0650 48 H20 -7.3047 -3.1057 4.3395 H 1 noname 0.0428 49 H21 -7.9910 -1.7271 3.2473 H 1 noname 0.0428 50 H22 -8.4203 -3.3312 0.6323 H 1 noname 0.0428 51 H23 -7.8181 -5.0238 1.2125 H 1 noname 0.0428 52 H24 -8.9749 -4.0720 3.0125 H 1 noname 0.1222 @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 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 26 28 1 32 27 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 15 37 1 42 17 38 1 43 18 39 1 44 19 40 1 45 21 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 @SUBSTRUCTURE 1 noname 1