@MOLECULE 50362926 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8263 1.7409 1.0845 O.2 1 noname -0.2499 2 C1 -0.5926 2.2905 2.1826 C.2 1 noname 0.1387 3 N1 0.1480 1.7524 3.1792 N.3 1 noname -0.0778 4 N2 -1.0405 3.5065 2.5499 N.3 1 noname -0.0857 5 C2 0.1934 2.6520 4.1764 C.2 1 noname 0.0950 6 C3 0.6524 0.4157 3.1949 C.3 1 noname 0.0166 7 C4 -0.5571 3.7524 3.7678 C.2 1 noname 0.0852 8 N3 0.7085 2.6726 5.4321 N.2 1 noname -0.1999 9 C5 -0.3614 -0.5660 3.8770 C.3 1 noname -0.0276 10 N4 -0.7250 4.8349 4.5843 N.2 1 noname -0.2042 11 C6 0.5545 3.7331 6.3074 C.2 1 noname 0.0500 12 C7 0.0326 -2.0760 3.6873 C.3 1 noname -0.0492 13 C8 -0.7383 -0.1077 5.3383 C.3 1 noname -0.0492 14 C9 -0.1926 4.8645 5.8328 C.2 1 noname 0.0381 15 C10 1.1590 3.6698 7.6027 C.2 1 noname -0.0164 16 C11 -0.1926 -3.0237 4.9013 C.3 1 noname -0.0530 17 C12 0.0789 -0.8139 6.4489 C.3 1 noname -0.0530 18 C13 1.2220 2.4111 8.3090 C.2 1 noname -0.0197 19 C14 1.7300 4.8642 8.1658 C.2 1 noname -0.0197 20 C15 0.0349 -2.3682 6.3141 C.3 1 noname -0.0533 21 C16 1.7832 2.3711 9.6186 C.2 1 noname -0.0174 22 C17 2.2909 4.8312 9.4588 C.2 1 noname -0.0174 23 C18 2.2643 3.5997 10.1864 C.2 1 noname -0.0094 24 C19 2.5820 3.7076 11.5648 C.2 1 noname 0.0139 25 N5 3.2294 4.7304 12.1604 N.2 1 noname -0.1670 26 N6 2.1511 2.8868 12.5326 N.3 1 noname -0.0076 27 N7 3.1809 4.5699 13.4364 N.2 1 noname -0.1703 28 C20 2.5155 3.4337 13.6984 C.2 1 noname -0.0148 29 H1 -1.6317 4.1222 2.0100 H 1 noname 0.1401 30 H2 0.7351 0.1388 2.1439 H 1 noname 0.0443 31 H3 1.5458 0.4645 3.8175 H 1 noname 0.0443 32 H4 -1.3059 -0.5017 3.3369 H 1 noname 0.0316 33 H5 -0.6327 -2.4522 2.9101 H 1 noname 0.0270 34 H6 1.1109 -2.0750 3.5280 H 1 noname 0.0270 35 H7 -0.4688 0.9464 5.4047 H 1 noname 0.0270 36 H8 -1.7715 -0.4171 5.4962 H 1 noname 0.0270 37 H9 -0.3585 5.7609 6.4303 H 1 noname 0.0863 38 H10 -1.2486 -3.2914 4.8657 H 1 noname 0.0267 39 H11 0.5693 -3.7976 4.8078 H 1 noname 0.0267 40 H12 1.1171 -0.5217 6.2915 H 1 noname 0.0267 41 H13 -0.4185 -0.5734 7.3885 H 1 noname 0.0267 42 H14 0.8469 1.4938 7.8549 H 1 noname 0.0629 43 H15 1.7377 5.8010 7.6086 H 1 noname 0.0629 44 H16 -0.8343 -2.6657 6.9006 H 1 noname 0.0266 45 H17 1.0314 -2.6935 6.6131 H 1 noname 0.0266 46 H18 1.8424 1.4315 10.1680 H 1 noname 0.0630 47 H19 2.7327 5.7325 9.8840 H 1 noname 0.0630 48 H20 1.6473 2.0204 12.4072 H 1 noname 0.1553 49 H21 2.3070 3.0255 14.6873 H 1 noname 0.1033 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 1 32 27 28 2 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 26 48 1 53 28 49 1 @SUBSTRUCTURE 1 noname 1